diff --git a/.github/workflows/python-package.yml b/.github/workflows/python-package.yml index e0445fd..73dc781 100644 --- a/.github/workflows/python-package.yml +++ b/.github/workflows/python-package.yml @@ -14,12 +14,12 @@ jobs: strategy: matrix: os: ['ubuntu-latest', 'macos-latest', 'windows-latest'] - python-version: ['3.8', '3.9', '3.10', '3.11'] + python-version: ['3.10', '3.11'] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Set up Python ${{ matrix.python-version }} - uses: actions/setup-python@v2 + uses: actions/setup-python@v3 with: python-version: ${{ matrix.python-version }} - name: Install dependencies diff --git a/.gitignore b/.gitignore index 99f887f..9168449 100644 --- a/.gitignore +++ b/.gitignore @@ -132,3 +132,6 @@ tests/test_pandas_data.py # vscode .vscode + +# poetry +poetry.lock \ No newline at end of file diff --git a/RIAssigner/__version__.py b/RIAssigner/__version__.py index 6198833..abeeedb 100644 --- a/RIAssigner/__version__.py +++ b/RIAssigner/__version__.py @@ -1 +1 @@ -__version__ = '0.3.3' +__version__ = '0.4.0' diff --git a/RIAssigner/compute/ComputationMethod.py b/RIAssigner/compute/ComputationMethod.py index 2bf8c97..173a8e3 100644 --- a/RIAssigner/compute/ComputationMethod.py +++ b/RIAssigner/compute/ComputationMethod.py @@ -30,6 +30,12 @@ def _check_data_args(self, query: Data, reference: Data): raise ValueError("Query data is not defined.") if reference is None: raise ValueError("Reference data is not defined.") + if not query.has_retention_times(): + raise ValueError("Query data has no retention times.") + if not reference.has_retention_times(): + raise ValueError("Reference data has no retention times.") + if not reference.has_retention_indices(): + raise ValueError("Reference data has no retention indices.") def __eq__(self, o: object) -> bool: return type(o) == type(self) diff --git a/RIAssigner/data/Data.py b/RIAssigner/data/Data.py index fc0e53e..b9c7d8a 100644 --- a/RIAssigner/data/Data.py +++ b/RIAssigner/data/Data.py @@ -3,16 +3,14 @@ import pandas as pd from pint import Quantity, UnitRegistry -from pint.unit import build_unit_class class Data(ABC): """ Base class for data managers. """ - RetentionTimeType = Optional[float] - RetentionIndexType = Optional[float] + RetentionTimeType = float + RetentionIndexType = float CommentFieldType = Optional[str] URegistry = UnitRegistry() - Unit = build_unit_class(URegistry) _rt_possible_keys = {'RT', 'rt', 'rts', 'retention_times', 'retention_time', 'retention', 'time', 'retentiontime'} _ri_possible_keys = {'RI', 'ri', 'ris', 'retention_indices', 'retention_index', 'kovats', 'retentionindex'} @@ -27,7 +25,7 @@ def is_valid(value: Union[RetentionTimeType, RetentionIndexType]) -> bool: Returns: bool: State of validity (True/False). """ - result = value is not None and Data.can_be_float(value) and value >= 0.0 + result = value is not None and Data.can_be_float(value) and value > 0 return result @staticmethod @@ -68,7 +66,7 @@ def __init__(self, filename: str, filetype: str, rt_unit: str): self._filename = filename self._filetype = filetype self._rt_unit = rt_unit - self._unit = Data.Unit(self._rt_unit) + self._unit = Data.URegistry(self._rt_unit) @abstractmethod def write(self, filename): @@ -129,7 +127,7 @@ def has_retention_indices(self) -> bool: Returns: bool: True if all retention indices exist, False otherwise. """ - return all([Data.is_valid(rt) for rt in self.retention_indices]) + return len(self.retention_indices) > 0 and all([Data.is_valid(rt) for rt in self.retention_indices]) def has_retention_times(self) -> bool: """ @@ -142,7 +140,7 @@ def has_retention_times(self) -> bool: Returns: bool: True if all retention times exist, False otherwise. """ - return all([Data.is_valid(rt) for rt in self.retention_times]) + return len(self.retention_times) > 0 and all([Data.is_valid(rt) for rt in self.retention_times]) @property @@ -155,7 +153,7 @@ def comment(self) -> Iterable[CommentFieldType]: """ ... - def extract_ri_from_comment(self, ri_source: str): + def init_ri_from_comment(self, ri_source: str): """ Extract RI from comment field. Extracts the RI from the comment field of the data file. The RI is expected to be in the format 'ri_source=RI_value'. The function extracts the RI value and @@ -168,8 +166,6 @@ def extract_ri_from_comment(self, ri_source: str): ri_source: String that is expected to be in the comment field before the RI value. """ - - mask = pd.Series(self.comment).str.contains(rf'\b{ri_source}\b', na=False) extracted_values = pd.Series(self.comment).str.extract(rf'\b{ri_source}=(\d+)\b')[0].astype(float) self.retention_indices = extracted_values.where(mask, None).tolist() diff --git a/RIAssigner/data/MatchMSData.py b/RIAssigner/data/MatchMSData.py index bcd7c0a..29886a1 100644 --- a/RIAssigner/data/MatchMSData.py +++ b/RIAssigner/data/MatchMSData.py @@ -1,8 +1,10 @@ -from typing import Iterable, Optional +from typing import Iterable, List, Optional, Tuple +import numpy as np from matchms import Spectrum -from matchms.exporting import save_as_msp -from matchms.importing import load_from_msp +from matchms.exporting import save_spectra +from matchms.exporting.metadata_export import get_metadata_as_array +from matchms.importing import load_spectra from RIAssigner.utils import get_first_common_element from .Data import Data @@ -10,9 +12,7 @@ class MatchMSData(Data): """ Class to handle data from filetypes which can be imported - using 'matchMS'. - - Currently only supports 'msp'. + using 'matchms'. """ def __init__(self, filename: str, filetype: str, rt_unit: str): @@ -22,7 +22,9 @@ def __init__(self, filename: str, filetype: str, rt_unit: str): def _read(self): """Load data into object and initialize properties. """ - self._read_spectra(self._filename, self._filetype) + self._spectra = list(load_spectra(self._filename, True, self._filetype)) + _, self._keys = get_metadata_as_array(self._spectra) + self._init_rt_key() self._init_ri_key() @@ -32,35 +34,27 @@ def _read(self): self._read_retention_indices() def write(self, filename: str): - """Write data to back to 'msp' file + """Write data to back to the spectra file Args: filename (str): Path to filename under which to store the data. """ - save_as_msp(self._spectra, filename) - - def _read_spectra(self, filename: str, filetype: str): - """Read spectra from 'msp' file into data. - - Args: - filename (str): Path to filename from which to load the data. + self._write_RIs_to_spectra() + save_spectra(self._spectra, filename) - Raises: - NotImplementedError: For filetypes other tahn 'msp'. + def _write_RIs_to_spectra(self): + """Write the RI values stored in the object to the spectra metadata. """ - if filetype == 'msp': - self._spectra = list(load_from_msp(filename)) - else: - raise NotImplementedError("Currently only supports 'msp'.") + list(map(_assign_ri_value, self._spectra, [self._ri_key] * len(self._spectra), self._retention_indices)) def _init_rt_key(self): """ Identify retention-time key from spectrum metadata. """ - rt_key = get_first_common_element(self._rt_possible_keys, self._spectra[0].metadata.keys()) + rt_key = get_first_common_element(self._rt_possible_keys, self._keys) self._rt_key = rt_key or 'retentiontime' def _init_ri_key(self): """ Identify retention-index key from spectrum metadata. """ - ri_key = get_first_common_element(self._ri_possible_keys, self._spectra[0].metadata.keys()) + ri_key = get_first_common_element(self._ri_possible_keys, self._keys) self._ri_key = ri_key or 'retentionindex' def _read_retention_times(self): @@ -112,9 +106,6 @@ def retention_indices(self, values: Iterable[Data.RetentionIndexType]): """ Set retention indices. """ if len(values) == len(self._spectra): self._retention_indices = values - list( - map(_assign_ri_value, self._spectra, [self._ri_key] * len(self._spectra), values) - ) else: raise ValueError('There is different numbers of computed indices and peaks.') @@ -125,11 +116,15 @@ def comment(self) -> Iterable[Data.CommentFieldType]: content = [spectrum.get(self.comment_keys, default=None) for spectrum in self._spectra] return content + @property + def spectra_metadata(self) -> Tuple[np.array, List[str]]: + return get_metadata_as_array(self._spectra) + -def safe_read_key(spectrum: Spectrum, key: str) -> Optional[float]: - """ Read key from spectrum and convert to float or return 'None'. +def safe_read_key(spectrum: Spectrum, key: str) -> float: + """ Read key from spectrum and convert to float or return 0.0. Tries to read the given key from the spectrum metadata and convert it to a float. - In case an exception is thrown or the key is not present, returns 'None'. + In case an exception is thrown or the key is not present, returns 0.0. Parameters ---------- @@ -140,16 +135,18 @@ def safe_read_key(spectrum: Spectrum, key: str) -> Optional[float]: Returns ------- - Either the key's value converted to float or 'None'. + Either the key's value converted to float or 0.0. """ - value = spectrum.get(key, default=None) - if value is not None: + value = spectrum.get(key, default=0.0) + if isinstance(value, str): try: value = float(value) except ValueError: - # RT is in format that can't be converted to float -> set rt to None - value = None + # RT is in format that can't be converted to float -> set rt to 0.0 + value = 0.0 + if not Data.can_be_float(value): + value = 0.0 return value def _assign_ri_value(spectrum: Spectrum, key: str, value: Data.RetentionIndexType): @@ -159,6 +156,6 @@ def _assign_ri_value(spectrum: Spectrum, key: str, value: Data.RetentionIndexTyp spectrum (Spectrum): Spectrum to add RI to value (Data.RetentionIndexType): RI to be added to Spectrum """ - if value is not None: + if value > 0: retention_index = ('%f' % float(value)).rstrip('0').rstrip('.') spectrum.set(key=key, value=retention_index) diff --git a/RIAssigner/data/PandasData.py b/RIAssigner/data/PandasData.py index 83950b0..7116ab8 100644 --- a/RIAssigner/data/PandasData.py +++ b/RIAssigner/data/PandasData.py @@ -1,6 +1,6 @@ from typing import Iterable -from pandas import read_csv +from pandas import read_csv, read_parquet from RIAssigner.utils import define_separator, get_first_common_element from .Data import Data @@ -23,12 +23,16 @@ def _read(self): self._init_rt_column_info() self._init_ri_column_info() self._init_ri_indices() + self._sort_by_rt() + self._replace_nans_with_0s() def _read_into_dataframe(self): """ Read the data from file into dataframe. """ if(self._filetype in ['csv', 'tsv']): self._data = read_csv(self._filename, sep=None, engine="python") + elif self._filetype == 'parquet': + self._data = read_parquet(self._filename) else: raise NotImplementedError("File formats different from ['csv', 'tsv'] are not implemented yet.") @@ -72,6 +76,13 @@ def _sort_by_rt(self): """ Sort peaks by their retention times. """ if self._rt_index is not None: self._data.sort_values(by=self._rt_index, axis=0, inplace=True) + + def _replace_nans_with_0s(self): + """ Replace NaN values with 0s. """ + if self._rt_index is not None: + self._data[self._rt_index].fillna(0, inplace=True) + if self._ri_index is not None: + self._data[self._ri_index].fillna(0, inplace=True) def __eq__(self, o: object) -> bool: """Comparison operator `==`. @@ -105,9 +116,7 @@ def retention_indices(self) -> Iterable[Data.RetentionIndexType]: """ Get retention indices from data or computed from carbon numbers. """ if self._carbon_number_index is not None: return self._ri_from_carbon_numbers() - if not self._data[self._ri_index].isnull().all(): - return self._data[self._ri_index] - raise KeyError("Dataset does not contain retention indices!") + return self._data[self._ri_index] def _ri_from_carbon_numbers(self): """ Returns the RI of compound based on carbon number. """ diff --git a/RIAssigner/data/SimpleData.py b/RIAssigner/data/SimpleData.py index fa8b29c..7361436 100644 --- a/RIAssigner/data/SimpleData.py +++ b/RIAssigner/data/SimpleData.py @@ -17,14 +17,8 @@ def __init__(self, retention_times: Iterable[float], rt_unit: str, retention_ind """ super().__init__(None, None, rt_unit) - self._validate_input_type(retention_times) - self._read(retention_times, retention_indices) - def _validate_input_type(self, retention_times): - if not isinstance(retention_times, list) or None in retention_times: - raise TypeError("Retention times must be a list and cannot contain None.") - def _read(self, retention_times, retention_indices): self._retention_times = Data.URegistry.Quantity(retention_times, self._unit) self._retention_indices = copy(retention_indices) diff --git a/RIAssigner/data/ValidateSimpleData.py b/RIAssigner/data/ValidateSimpleData.py index ab16946..87c7a7e 100644 --- a/RIAssigner/data/ValidateSimpleData.py +++ b/RIAssigner/data/ValidateSimpleData.py @@ -19,6 +19,8 @@ def __init__(self, retention_times: Iterable[float], rt_unit: str, retention_ind self._read(retention_times, retention_indices) def _validate_input(self, retention_times, retention_indices): + if not isinstance(retention_times, list) or None in retention_times: + raise TypeError("Retention times must be a list and cannot contain None.") if not all(map(Data.is_valid, retention_times)): raise ValueError("Retention time data is invalid.") if not is_sorted(retention_times): diff --git a/pyproject.toml b/pyproject.toml index bbc5aea..e3db270 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,6 +1,6 @@ [tool.poetry] name = "RIAssigner" -version = '0.3.3' +version = "0.4.0" description = "Python library for retention index calculation." authors = ["Helge Hecht ", "Maksym Skoryk "] @@ -19,9 +19,7 @@ classifiers = [ "Intended Audience :: Developers", "License :: OSI Approved :: MIT License", "Natural Language :: English", - "Programming Language :: Python :: 3", - "Programming Language :: Python :: 3.7", - "Programming Language :: Python :: 3.8" + "Programming Language :: Python :: 3.10", ] packages = [ @@ -29,12 +27,14 @@ packages = [ ] [tool.poetry.dependencies] -python = "^3.8" -matchms = "^0.14.0, <0.18.0" +python = "^3.10, <3.13" +matchms = "^0.24.1" numpy = "*" pandas = "*" -pint = "^0.17, <0.20" +pint = "^0.23" scipy = "*" +urllib3 = "1.26.15" +fastparquet = "^2023.10.1" [tool.poetry.group.dev.dependencies] pytest = "*" diff --git a/tests/data/msp/MSMS-Neg-PFAS_20200806.msp b/tests/data/msp/MSMS-Neg-PFAS_20200806.msp index 5c2e3eb..9cffca3 100644 --- a/tests/data/msp/MSMS-Neg-PFAS_20200806.msp +++ b/tests/data/msp/MSMS-Neg-PFAS_20200806.msp @@ -49,127191 +49,617 @@ Num Peaks: 4 206.049 1000 436.049 1000 -NAME: 4:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 486.046078497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H18F9NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VIHJAWYQCFERKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -486.046 1000 - -NAME: FT-thioether; C14H18F11NO4S2 -PRECURSORMZ: 536.042884937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H18F11NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEEDVXQCSFOQPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -536.043 1000 - -NAME: 6:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 586.039691377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H18F13NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKVATWZCDNHYCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -586.04 1000 - -NAME: FT-thioether; C16H18F15NO4S2 -PRECURSORMZ: 636.036497817 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H18F15NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IAXPVGRSCLSGLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -636.036 1000 - -NAME: 8:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 686.033304257 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H18F17NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPUVFTMCVQSFAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -686.033 1000 - -NAME: FT-thioether; C18H18F19NO4S2 -PRECURSORMZ: 736.030110697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H18F19NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZKHPJNWVXTVSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -736.03 1000 - -NAME: 10:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 786.026917137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H18F21NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VSQYJKSCQUHLGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -786.027 1000 - -NAME: FT-thioether; C20H18F23NO4S2 -PRECURSORMZ: 836.023723577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H18F23NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTFJEEODFPYMHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -836.024 1000 - -NAME: 12:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 886.020530017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H18F25NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLRBWXVBYIXMHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -886.021 1000 - -NAME: FT-thioether; C22H18F27NO4S2 -PRECURSORMZ: 936.017336457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H18F27NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UAJRPRRJWWIJOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -936.017 1000 - -NAME: 14:2 Fluorotelomer thioether amido sulfonic acid -PRECURSORMZ: 986.014142897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H18F29NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OETXJTOSJNJQGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -986.014 1000 - -NAME: FT-thioether; C24H18F31NO4S2 -PRECURSORMZ: 1036.010949337 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H18F31NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALTLWMKSCXOASW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1036.011 1000 - -NAME: FT-thioether; C25H18F33NO4S2 -PRECURSORMZ: 1086.007755777 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H18F33NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ASPLIHGZARWLSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1086.008 1000 - -NAME: FT-thioether; C26H18F35NO4S2 -PRECURSORMZ: 1136.004562217 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H18F35NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKDWZXGVGNETCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1136.005 1000 - -NAME: FT-thioether; C27H18F37NO4S2 -PRECURSORMZ: 1186.001368657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H18F37NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDPHRJVYQHEYFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1186.001 1000 - -NAME: FT-thioether; C28H18F39NO4S2 -PRECURSORMZ: 1235.998175097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H18F39NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPJHKVXZEYXKCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1235.998 1000 - -NAME: FT-thioether; C29H18F41NO4S2 -PRECURSORMZ: 1285.994981537 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H18F41NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYIFWOAIZHYCMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -135.012 1000 -152.039 1000 -206.049 1000 -586.04 1000 -1285.995 1000 - -NAME: PFCA-pentafluorosulfide; C2HF7O2S -PRECURSORMZ: 220.9512725 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF7O2S -SMILES: O=C(O)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: ZNCLJPLLMKLSLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -220.951 1000 - -NAME: PFCA-pentafluorosulfide; C3HF9O2S -PRECURSORMZ: 270.94807894 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF9O2S -SMILES: O=C(O)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: MAVYSZKRMGKLQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -270.948 1000 - -NAME: PFCA-pentafluorosulfide; C4HF11O2S -PRECURSORMZ: 320.94488538 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF11O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: FTCSJONJMHEDNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -320.945 1000 - -NAME: PFCA-pentafluorosulfide; C5HF13O2S -PRECURSORMZ: 370.94169182 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF13O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: NDDSIRSIIHKJNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -370.942 1000 - -NAME: PFCA-pentafluorosulfide; C6HF15O2S -PRECURSORMZ: 420.93849826 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF15O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: ZSRJIJQZOFQLCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -420.939 1000 - -NAME: PFCA-pentafluorosulfide; C7HF17O2S -PRECURSORMZ: 470.9353047 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF17O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: SGUMXOFIZUPKSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -470.935 1000 - -NAME: PFCA-pentafluorosulfide; C8HF19O2S -PRECURSORMZ: 520.93211114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF19O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: AJBZTNALOBRIRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -520.932 1000 - -NAME: PFCA-pentafluorosulfide; C9HF21O2S -PRECURSORMZ: 570.92891758 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF21O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: BFUDGDVNRICWJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -570.929 1000 - -NAME: PFCA-pentafluorosulfide; C10HF23O2S -PRECURSORMZ: 620.92572402 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF23O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: FJUDISLELHDXTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -620.926 1000 - -NAME: PFCA-pentafluorosulfide; C11HF25O2S -PRECURSORMZ: 670.92253046 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF25O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: QRVKESZDBVKXSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -670.923 1000 - -NAME: PFCA-pentafluorosulfide; C12HF27O2S -PRECURSORMZ: 720.9193369 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF27O2S -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: MIKIMCVXPORNHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-pentafluorosulfide -Num Peaks: 2 -126.965 1000 -720.919 1000 - -NAME: PFSA-H; C3H2F6O3S -PRECURSORMZ: 230.955608945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H2F6O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)C(F)(F)F -INCHIKEY: DMOBTBZPQXBGRE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -230.956 1000 - -NAME: PFSA-H; C4H2F8O3S -PRECURSORMZ: 280.952415385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F8O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: GUDBAXWOSFMPDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.952 1000 - -NAME: PFSA-H; C5H2F10O3S -PRECURSORMZ: 330.949221825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F10O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: WUNJQIWWSVJSNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 9 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.949 1000 - -NAME: PFSA-H; C6H2F12O3S -PRECURSORMZ: 380.946028265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F12O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: DOWJLTPWPGXVFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 10 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.946 1000 - -NAME: PFSA-H; C7H2F14O3S -PRECURSORMZ: 430.942834705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F14O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: SDHHTNKPXBIUHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 12 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -430.943 1000 - -NAME: PFSA-H; C8H2F16O3S -PRECURSORMZ: 480.939641145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F16O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: QXRYLKKFDKSCMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -480.94 1000 - -NAME: PFSA-H; C9H2F18O3S -PRECURSORMZ: 530.936447585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F18O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: WJKBXFRRXIONGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -530.936 1000 - -NAME: PFSA-H; C10H2F20O3S -PRECURSORMZ: 580.933254025 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F20O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: CIKJPNFMVNXTBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -580.933 1000 - -NAME: PFSA-H; C11H2F22O3S -PRECURSORMZ: 630.930060465 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F22O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: UEUZNJHMCFFWTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -630.93 1000 - -NAME: PFSA-H; C12H2F24O3S -PRECURSORMZ: 680.926866905 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F24O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: BIAZFYIXIPYPBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -680.927 1000 - -NAME: PFSA-H; C13H2F26O3S -PRECURSORMZ: 730.923673345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F26O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: VPJOLKGRGUDPPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -730.924 1000 - -NAME: PFSA-H; C14H2F28O3S -PRECURSORMZ: 780.920479785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F28O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: HSWJVBITYRQVSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -780.92 1000 - -NAME: PFSA-H; C15H2F30O3S -PRECURSORMZ: 830.917286225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F30O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: CLLWSSVGCUUAAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -830.917 1000 - -NAME: PFSA-H; C16H2F32O3S -PRECURSORMZ: 880.914092665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F32O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: FPDRDSWUJJMOFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -880.914 1000 - -NAME: PFSA-H; C17H2F34O3S -PRECURSORMZ: 930.910899105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F34O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: NCHCJHXQKMTAKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -930.911 1000 - -NAME: PFSA-H; C18H2F36O3S -PRECURSORMZ: 980.907705545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F36O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: HZNUMGHDWCXUEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -980.908 1000 - -NAME: PFSA-H; C19H2F38O3S -PRECURSORMZ: 1030.904511985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F38O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: YYVBFUHKZNCOPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -1030.905 1000 - -NAME: PFSA-H; C20H2F40O3S -PRECURSORMZ: 1080.901318425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F40O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: RORJTEIMGQJUOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -1080.901 1000 - -NAME: PFSA-H; C21H2F42O3S -PRECURSORMZ: 1130.898124865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F42O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: ZEXMMVLMFQCJNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -1130.898 1000 - -NAME: PFSA-H; C22H2F44O3S -PRECURSORMZ: 1180.894931305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F44O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)F -INCHIKEY: VIEAUVBNAQBUJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 14 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -168.989 1000 -180.989 1000 -229.948 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 -460.933 1000 -480.94 1000 -1180.895 1000 - -NAME: PFSM-ammonio; [C11H22F3N2O7S2]+ -PRECURSORMZ: 414.074777209 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C11H22F3N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)F -INCHIKEY: KAKQIMFVNMZXCD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -414.075 1000 - -NAME: PFSM-ammonio; [C12H22F5N2O7S2]+ -PRECURSORMZ: 464.071583649 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H22F5N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: LNUVLDHYWGJVJO-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -464.072 1000 - -NAME: PFSM-ammonio; [C13H22F7N2O7S2]+ -PRECURSORMZ: 514.068390089 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H22F7N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FAQGNSRUIJUXAQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -514.068 1000 - -NAME: PFSM-ammonio; [C14H22F9N2O7S2]+ -PRECURSORMZ: 564.065196529 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H22F9N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WIDPNIMIITUSNQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -564.065 1000 - -NAME: PFSM-ammonio; [C15H22F11N2O7S2]+ -PRECURSORMZ: 614.062002969 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H22F11N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEMWBAFWGGFXDJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -614.062 1000 - -NAME: PFSM-ammonio; [C16H22F13N2O7S2]+ -PRECURSORMZ: 664.058809409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H22F13N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ULXXTBSQAWPGEP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -664.059 1000 - -NAME: PFSM-ammonio; [C17H22F15N2O7S2]+ -PRECURSORMZ: 714.055615849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H22F15N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJGGIUYLZATCJF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -714.056 1000 - -NAME: PFSM-ammonio; [C18H22F17N2O7S2]+ -PRECURSORMZ: 764.052422289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H22F17N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOSUBRGBUWQZMF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -764.052 1000 - -NAME: PFSM-ammonio; [C19H22F19N2O7S2]+ -PRECURSORMZ: 814.049228729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H22F19N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JTWANVFSBSQELJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -814.049 1000 - -NAME: PFSM-ammonio; [C20H22F21N2O7S2]+ -PRECURSORMZ: 864.046035169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H22F21N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFXZKRDSDJBERC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -864.046 1000 - -NAME: PFSM-ammonio; [C21H22F23N2O7S2]+ -PRECURSORMZ: 914.042841609 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H22F23N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DIFRZIYIDKQUCM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -914.043 1000 - -NAME: PFSM-ammonio; [C22H22F25N2O7S2]+ -PRECURSORMZ: 964.039648049 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H22F25N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MITMLNBLBHTEPJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -964.04 1000 - -NAME: PFSM-ammonio; [C23H22F27N2O7S2]+ -PRECURSORMZ: 1014.036454489 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H22F27N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTOVEXAOYVZWPU-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1014.036 1000 - -NAME: PFSM-ammonio; [C24H22F29N2O7S2]+ -PRECURSORMZ: 1064.033260929 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H22F29N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JKUZDANJXGKJEO-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1064.033 1000 - -NAME: PFSM-ammonio; [C25H22F31N2O7S2]+ -PRECURSORMZ: 1114.030067369 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H22F31N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLHDJZSGBQEGDS-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1114.03 1000 - -NAME: PFSM-ammonio; [C26H22F33N2O7S2]+ -PRECURSORMZ: 1164.026873809 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H22F33N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCGPWTQPKVCXJF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1164.027 1000 - -NAME: PFSM-ammonio; [C27H22F35N2O7S2]+ -PRECURSORMZ: 1214.023680249 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H22F35N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDLAOPAJQHEPCL-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1214.024 1000 - -NAME: PFSM-ammonio; [C28H22F37N2O7S2]+ -PRECURSORMZ: 1264.020486689 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H22F37N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLJHNAJELQIFSJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1264.021 1000 - -NAME: PFSM-ammonio; [C29H22F39N2O7S2]+ -PRECURSORMZ: 1314.017293129 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C29H22F39N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYNWEMMKUBAJEO-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1314.017 1000 - -NAME: PFSM-ammonio; [C30H22F41N2O7S2]+ -PRECURSORMZ: 1364.014099569 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C30H22F41N2O7S2]+ -SMILES: O=C(O)CN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KKTKYONBILWCHW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -166.054 1000 -168.989 1000 -318.98 1000 -397.953 1000 -437.984 1000 -483.042 1000 -1364.014 1000 - -NAME: PFCA-perfluoroalkyl_branched; C5HF9O2 -PRECURSORMZ: 262.97600824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F -INCHIKEY: KYPWHXRHVCYESU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 5 -118.993 1000 -168.989 1000 -218.986 1000 -218.986 1000 -262.976 1000 - -NAME: 2,2,3,4,4,5,5,5-Octafluoro-3-(trifluoromethyl)pentanoic acid -PRECURSORMZ: 312.97281468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F -INCHIKEY: IRWCCLQZAKMYHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 6 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -268.983 1000 -312.973 1000 - -NAME: PFCA-perfluoroalkyl_branched; C7HF13O2 -PRECURSORMZ: 362.96962112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GMZVAGIRWLYTGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -318.98 1000 -362.97 1000 - -NAME: 2,2,3,4,4,5,5,6,6,7,7,7-Dodecafluoro-3-(trifluoromethyl)heptanoic acid -PRECURSORMZ: 412.96642756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUGOJSZHPNUCLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -368.977 1000 -412.966 1000 - -NAME: PFCA-perfluoroalkyl_branched; C9HF17O2 -PRECURSORMZ: 462.963234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BFKSSUQFYWESHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -418.973 1000 -462.963 1000 - -NAME: PFCA-perfluoroalkyl_branched; C10HF19O2 -PRECURSORMZ: 512.96004044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DWZNSADMKZGHDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -468.97 1000 -512.96 1000 - -NAME: PFCA-perfluoroalkyl_branched; C11HF21O2 -PRECURSORMZ: 562.95684688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAKFXSGOUAULCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -518.967 1000 -562.957 1000 - -NAME: PFCA-perfluoroalkyl_branched; C12HF23O2 -PRECURSORMZ: 612.95365332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NZFGVLGBKYZKOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -568.964 1000 -612.954 1000 - -NAME: PFCA-perfluoroalkyl_branched; C13HF25O2 -PRECURSORMZ: 662.95045976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXMHVCJBMJGVNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -618.961 1000 -662.95 1000 - -NAME: PFCA-perfluoroalkyl_branched; C14HF27O2 -PRECURSORMZ: 712.9472662 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDQFVYLRYWESPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -668.957 1000 -712.947 1000 - -NAME: PFCA-perfluoroalkyl_branched; C15HF29O2 -PRECURSORMZ: 762.94407264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DJOYDDPECQNDIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -718.954 1000 -762.944 1000 - -NAME: PFCA-perfluoroalkyl_branched; C16HF31O2 -PRECURSORMZ: 812.94087908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDJCRCLVFWOMBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -768.951 1000 -812.941 1000 - -NAME: PFCA-perfluoroalkyl_branched; C17HF33O2 -PRECURSORMZ: 862.93768552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCPQCRBLRZIODR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -818.948 1000 -862.938 1000 - -NAME: PFCA-perfluoroalkyl_branched; C18HF35O2 -PRECURSORMZ: 912.93449196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHDMZJYEJMNIDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -868.945 1000 -912.935 1000 - -NAME: PFCA-perfluoroalkyl_branched; C19HF37O2 -PRECURSORMZ: 962.9312984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBTWPWOJPBEUDX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -918.941 1000 -962.931 1000 - -NAME: PFCA-perfluoroalkyl_branched; C20HF39O2 -PRECURSORMZ: 1012.92810484 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLCFYZDSYMSZFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -968.938 1000 -1012.928 1000 - -NAME: PFCA-perfluoroalkyl_branched; C21HF41O2 -PRECURSORMZ: 1062.92491128 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQGSLYAAKRBOTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1018.935 1000 -1062.925 1000 - -NAME: PFCA-perfluoroalkyl_branched; C22HF43O2 -PRECURSORMZ: 1112.92171772 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDZKOLRUVLDSEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1068.932 1000 -1112.922 1000 - -NAME: PFCA-perfluoroalkyl_branched; C23HF45O2 -PRECURSORMZ: 1162.91852416 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NGTXSLDUFZBGDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1118.929 1000 -1162.919 1000 - -NAME: PFCA-perfluoroalkyl_branched; C24HF47O2 -PRECURSORMZ: 1212.9153306 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O2 -SMILES: O=C(O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HDFNRMNQZDKHSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_branched -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1168.926 1000 -1212.915 1000 - -NAME: PFSA-pentafluorosulfide; CHF7O3S2 -PRECURSORMZ: 256.91825783 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CHF7O3S2 -SMILES: O=S(=O)(O)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: XJMAXBGXVJVWKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 6 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -256.918 1000 - -NAME: PFSA-pentafluorosulfide; C2HF9O3S2 -PRECURSORMZ: 306.91506427 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF9O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: JPQUOEVJGVZENU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 7 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -306.915 1000 - -NAME: PFSA-pentafluorosulfide; C3HF11O3S2 -PRECURSORMZ: 356.91187071 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF11O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: IWGBXUMIEVQVSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 8 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -356.912 1000 - -NAME: PFSA-pentafluorosulfide; C4HF13O3S2 -PRECURSORMZ: 406.90867715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF13O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: KPEXJJSCKDVSIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 9 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -406.909 1000 - -NAME: PFSA-pentafluorosulfide; C5HF15O3S2 -PRECURSORMZ: 456.90548359 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF15O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: IGYGSQLEPAJSAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 9 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -456.905 1000 - -NAME: PFSA-pentafluorosulfide; C6HF17O3S2 -PRECURSORMZ: 506.90229003 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF17O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: JNOLGTOUEXKSDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 10 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -506.902 1000 - -NAME: PFSA-pentafluorosulfide; C7HF19O3S2 -PRECURSORMZ: 556.89909647 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF19O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: OBNMRCHHPLBKRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 10 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -556.899 1000 - -NAME: PFSA-pentafluorosulfide; C8HF21O3S2 -PRECURSORMZ: 606.89590291 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF21O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: PTFLVXXNVSLTOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -606.896 1000 - -NAME: PFSA-pentafluorosulfide; C9HF23O3S2 -PRECURSORMZ: 656.89270935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF23O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: GQDNCVBSGIWYLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -656.893 1000 - -NAME: PFSA-pentafluorosulfide; C10HF25O3S2 -PRECURSORMZ: 706.88951579 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF25O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: RVQORXARRAEOJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -706.89 1000 - -NAME: PFSA-pentafluorosulfide; C11HF27O3S2 -PRECURSORMZ: 756.88632223 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF27O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: OANMGOKXJIFRFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -756.886 1000 - -NAME: PFSA-pentafluorosulfide; C12HF29O3S2 -PRECURSORMZ: 806.88312867 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF29O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: JCHHESNASYPVKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -806.883 1000 - -NAME: PFSA-pentafluorosulfide; C13HF31O3S2 -PRECURSORMZ: 856.87993511 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF31O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: NVQAJQYCFCGGQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -856.88 1000 - -NAME: PFSA-pentafluorosulfide; C14HF33O3S2 -PRECURSORMZ: 906.87674155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF33O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: PKZSCLJLDFNOQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -906.877 1000 - -NAME: PFSA-pentafluorosulfide; C15HF35O3S2 -PRECURSORMZ: 956.87354799 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF35O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: ATPDTMHYRTXYJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -956.874 1000 - -NAME: PFSA-pentafluorosulfide; C16HF37O3S2 -PRECURSORMZ: 1006.87035443 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF37O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: WAPARLXYSMAKNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -1006.87 1000 - -NAME: PFSA-pentafluorosulfide; C17HF39O3S2 -PRECURSORMZ: 1056.86716087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF39O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: RFXRUMZWLSVRNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -1056.867 1000 - -NAME: PFSA-pentafluorosulfide; C18HF41O3S2 -PRECURSORMZ: 1106.86396731 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF41O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: QXRQMQXCQGBGAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -1106.864 1000 - -NAME: PFSA-pentafluorosulfide; C19HF43O3S2 -PRECURSORMZ: 1156.86077375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF43O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: ZUQNAURKZBVIRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -1156.861 1000 - -NAME: PFSA-pentafluorosulfide; C20HF45O3S2 -PRECURSORMZ: 1206.85758019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF45O3S2 -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F -INCHIKEY: PEOBILDTVPIDRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-pentafluorosulfide -Num Peaks: 11 -79.957 1000 -126.965 1000 -129.954 1000 -179.951 1000 -229.948 1000 -279.945 1000 -329.941 1000 -379.938 1000 -479.932 1000 -606.896 1000 -1206.858 1000 - -NAME: PFSM-ammonio; [C12H26F3N2O8S3]+ -PRECURSORMZ: 478.073062679 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H26F3N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)F -INCHIKEY: HUQQBZCSTCTYDP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -478.073 1000 - -NAME: PFSM-ammonio; [C13H26F5N2O8S3]+ -PRECURSORMZ: 528.069869119 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H26F5N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: ZBVLJYKDEIKMRN-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -528.07 1000 - -NAME: PFSM-ammonio; [C14H26F7N2O8S3]+ -PRECURSORMZ: 578.066675559 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H26F7N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRXMWUGTUSKIRI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -578.067 1000 - -NAME: PFSM-ammonio; [C15H26F9N2O8S3]+ -PRECURSORMZ: 628.063481999 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H26F9N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLCJWMLFYWRTEQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -628.063 1000 - -NAME: PFSM-ammonio; [C16H26F11N2O8S3]+ -PRECURSORMZ: 678.060288439 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H26F11N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FCYIOXJRCMYMIW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -678.06 1000 - -NAME: PFSM-ammonio; [C17H26F13N2O8S3]+ -PRECURSORMZ: 728.057094879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H26F13N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJWXHAVPVAKYGX-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -728.057 1000 - -NAME: PFSM-ammonio; [C18H26F15N2O8S3]+ -PRECURSORMZ: 778.053901319 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H26F15N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXAJUGIKMOXNDF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -778.054 1000 - -NAME: PFSM-ammonio; [C19H26F17N2O8S3]+ -PRECURSORMZ: 828.050707759 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H26F17N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHWPTNWVEZCJTE-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -828.051 1000 - -NAME: PFSM-ammonio; [C20H26F19N2O8S3]+ -PRECURSORMZ: 878.047514199 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H26F19N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSDJHLBILQFQCK-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -878.047 1000 - -NAME: PFSM-ammonio; [C21H26F21N2O8S3]+ -PRECURSORMZ: 928.044320639 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H26F21N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTRHPUQUZMOZMI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -928.044 1000 - -NAME: PFSM-ammonio; [C22H26F23N2O8S3]+ -PRECURSORMZ: 978.041127079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H26F23N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYDZPSQMKTXMHL-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -978.041 1000 - -NAME: PFSM-ammonio; [C23H26F25N2O8S3]+ -PRECURSORMZ: 1028.037933519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H26F25N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MNEUMVRAZLZQKY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1028.038 1000 - -NAME: PFSM-ammonio; [C24H26F27N2O8S3]+ -PRECURSORMZ: 1078.034739959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H26F27N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZKXXGZWXNUKPI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1078.035 1000 - -NAME: PFSM-ammonio; [C25H26F29N2O8S3]+ -PRECURSORMZ: 1128.031546399 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H26F29N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYSKIUVMQBFVCZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1128.031 1000 - -NAME: PFSM-ammonio; [C26H26F31N2O8S3]+ -PRECURSORMZ: 1178.028352839 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H26F31N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPSHYTNVMDCGDP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1178.028 1000 - -NAME: PFSM-ammonio; [C27H26F33N2O8S3]+ -PRECURSORMZ: 1228.025159279 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H26F33N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUOUHAILWFRACZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1228.025 1000 - -NAME: PFSM-ammonio; [C28H26F35N2O8S3]+ -PRECURSORMZ: 1278.021965719 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H26F35N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBCYGZOUGMHRMS-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1278.022 1000 - -NAME: PFSM-ammonio; [C29H26F37N2O8S3]+ -PRECURSORMZ: 1328.018772159 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C29H26F37N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RALOFHPYFIWOQW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1328.019 1000 - -NAME: PFSM-ammonio; [C30H26F39N2O8S3]+ -PRECURSORMZ: 1378.015578599 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C30H26F39N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEVMGFKQUBCVRR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1378.016 1000 - -NAME: PFSM-ammonio; [C31H26F41N2O8S3]+ -PRECURSORMZ: 1428.012385039 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C31H26F41N2O8S3]+ -SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BQLXINHTECYRMQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -58.066 1000 -118.993 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -605.046 1000 -1428.012 1000 - -NAME: Octafluoroadipic acid -PRECURSORMZ: 288.975259315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F8O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: AXRSOGFYDSXLQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -30.999 1000 -118.993 1000 -168.989 1000 -180.989 1000 -288.975 1000 - -NAME: Heptanedioic acid, decafluoro- -PRECURSORMZ: 338.972065755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F10O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: FDYFJLNRDMUFBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -80.996 1000 -118.993 1000 -168.989 1000 -230.986 1000 -338.972 1000 - -NAME: Perfluorosuberic acid -PRECURSORMZ: 388.968872195 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F12O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: QYCPVKMFWNBDPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -130.993 1000 -168.989 1000 -280.983 1000 -388.969 1000 - -NAME: Perfluoroazelaic acid -PRECURSORMZ: 438.965678635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F14O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: WRYSWXOLGMKBKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -180.989 1000 -330.98 1000 -438.966 1000 - -NAME: Perfluorosebacic acid -PRECURSORMZ: 488.962485075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F16O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: YPCSMEGZIYWAAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -230.986 1000 -380.977 1000 -488.962 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C11H2F18O4 -PRECURSORMZ: 538.959291515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F18O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: RZXRFBVDLRTOQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -280.983 1000 -430.973 1000 -538.959 1000 - -NAME: Perfluoro-1,10-decanedicarboxylic acid -PRECURSORMZ: 588.956097955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F20O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: PJXYUQMFTNTTLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -330.98 1000 -480.97 1000 -588.956 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C13H2F22O4 -PRECURSORMZ: 638.952904395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F22O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: IKDIDBNVYPGSQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -380.977 1000 -530.967 1000 -638.953 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C14H2F24O4 -PRECURSORMZ: 688.949710835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F24O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: UKSIVJMJWXWJRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -430.973 1000 -580.964 1000 -688.95 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C15H2F26O4 -PRECURSORMZ: 738.946517275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F26O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: XOLPMAUNTYNKPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -480.97 1000 -630.961 1000 -738.947 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C16H2F28O4 -PRECURSORMZ: 788.943323715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F28O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: AHPNUZPODAGHJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -530.967 1000 -680.957 1000 -788.943 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C17H2F30O4 -PRECURSORMZ: 838.940130155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F30O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: FJWJTJGGZWHGJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -580.964 1000 -730.954 1000 -838.94 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C18H2F32O4 -PRECURSORMZ: 888.936936595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F32O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: OGABRVYWKJANRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -630.961 1000 -780.951 1000 -888.937 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C19H2F34O4 -PRECURSORMZ: 938.933743035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F34O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: NUFWEUXGGXHDPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -680.957 1000 -830.948 1000 -938.934 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C20H2F36O4 -PRECURSORMZ: 988.930549475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F36O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: NDLCUTRBFVHRDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -730.954 1000 -880.945 1000 -988.931 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C21H2F38O4 -PRECURSORMZ: 1038.927355915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F38O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: NVYDGHVFRNJYMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -780.951 1000 -930.941 1000 -1038.927 1000 - -NAME: PFCA-perfluoroalkyl_dioic_acid; C22H2F40O4 -PRECURSORMZ: 1088.924162355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F40O4 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: FOEADSAERSDPDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_dioic_acid -Num Peaks: 5 -118.993 1000 -168.989 1000 -830.948 1000 -980.938 1000 -1088.924 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C5HF11O3S -PRECURSORMZ: 348.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F -INCHIKEY: QONJFKZKPBYFFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -130.962 1000 -348.94 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C6HF13O3S -PRECURSORMZ: 398.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F -INCHIKEY: GLXRWNDXHFKLOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -180.959 1000 -398.937 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C7HF15O3S -PRECURSORMZ: 448.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STEJFLRSCMJNAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -230.956 1000 -448.933 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C8HF17O3S -PRECURSORMZ: 498.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCEVPOURSCMDRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -280.952 1000 -498.93 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C9HF19O3S -PRECURSORMZ: 548.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLLQVMWAYNVYDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -330.949 1000 -548.927 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C10HF21O3S -PRECURSORMZ: 598.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTZRLOJJFPYOQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -380.946 1000 -598.924 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C11HF23O3S -PRECURSORMZ: 648.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNPWOKHGYHBURV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -430.943 1000 -648.921 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C12HF25O3S -PRECURSORMZ: 698.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGYPLSTUZWCCNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -480.94 1000 -698.917 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C13HF27O3S -PRECURSORMZ: 748.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BQPXCXOEWHVINY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -530.936 1000 -748.914 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C14HF29O3S -PRECURSORMZ: 798.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AVLCMUATAZJMGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -580.933 1000 -798.911 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C15HF31O3S -PRECURSORMZ: 848.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQJFUNGEAGXGPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -630.93 1000 -848.908 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C16HF33O3S -PRECURSORMZ: 898.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEARGPRDSJCBAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -680.927 1000 -898.905 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C17HF35O3S -PRECURSORMZ: 948.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOSWLHDLTPOFBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -730.924 1000 -948.901 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C18HF37O3S -PRECURSORMZ: 998.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WJCRGHXMUYAUQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -780.92 1000 -998.898 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C19HF39O3S -PRECURSORMZ: 1048.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRBQUOQNGZZIRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -830.917 1000 -1048.895 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C20HF41O3S -PRECURSORMZ: 1098.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMYJCCUDMYIFKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -880.914 1000 -1098.892 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C21HF43O3S -PRECURSORMZ: 1148.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYXZCGBFVZZCOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -930.911 1000 -1148.889 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C22HF45O3S -PRECURSORMZ: 1198.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGPRNSPIJFHRHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -980.908 1000 -1198.885 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C23HF47O3S -PRECURSORMZ: 1248.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GLSULXKSDFACQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -1030.905 1000 -1248.882 1000 - -NAME: PFSA-perfluoroalkyl_branched_C3; C24HF49O3S -PRECURSORMZ: 1298.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXZBTDBUCGVGIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl_branched_C3 -Num Peaks: 3 -79.957 1000 -1080.901 1000 -1298.879 1000 - -NAME: PFSM-ammonio; [C12H26F3N2O10S3]+ -PRECURSORMZ: 510.062891939 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H26F3N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)F -INCHIKEY: NGKIHSVSJQAFMJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -70.066 1000 -483.042 1000 -510.063 1000 - -NAME: PFSM-ammonio; [C13H26F5N2O10S3]+ -PRECURSORMZ: 560.059698379 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H26F5N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: NJFRZAVEQXEECB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -70.066 1000 -483.042 1000 -560.06 1000 - -NAME: PFSM-ammonio; [C14H26F7N2O10S3]+ -PRECURSORMZ: 610.056504819 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H26F7N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZRFZLMATEPZSPR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -70.066 1000 -483.042 1000 -610.057 1000 - -NAME: PFSM-ammonio; [C15H26F9N2O10S3]+ -PRECURSORMZ: 660.053311259 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H26F9N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XOMGGYGQOOROBR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -660.053 1000 - -NAME: PFSM-ammonio; [C16H26F11N2O10S3]+ -PRECURSORMZ: 710.050117699 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H26F11N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIMOKUHEHJVQRJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -710.05 1000 - -NAME: PFSM-ammonio; [C17H26F13N2O10S3]+ -PRECURSORMZ: 760.046924139 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H26F13N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQILQIXAHVRCNF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -760.047 1000 - -NAME: PFSM-ammonio; [C18H26F15N2O10S3]+ -PRECURSORMZ: 810.043730579 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H26F15N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HGCWOLXZRRWNHW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -810.044 1000 - -NAME: PFSM-ammonio; [C19H26F17N2O10S3]+ -PRECURSORMZ: 860.040537019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H26F17N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUPHXXYUKAHYPV-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -860.041 1000 - -NAME: PFSM-ammonio; [C20H26F19N2O10S3]+ -PRECURSORMZ: 910.037343459 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H26F19N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCDWNIBUMRYHOR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -910.037 1000 - -NAME: PFSM-ammonio; [C21H26F21N2O10S3]+ -PRECURSORMZ: 960.034149899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H26F21N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBJKLQGSEBYBLA-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -960.034 1000 - -NAME: PFSM-ammonio; [C22H26F23N2O10S3]+ -PRECURSORMZ: 1010.030956339 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H26F23N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQWSNANNJNEUIO-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1010.031 1000 - -NAME: PFSM-ammonio; [C23H26F25N2O10S3]+ -PRECURSORMZ: 1060.027762779 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H26F25N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUYAOAAQLAESQC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1060.028 1000 - -NAME: PFSM-ammonio; [C24H26F27N2O10S3]+ -PRECURSORMZ: 1110.024569219 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H26F27N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJUXIRKEGPLWPF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1110.025 1000 - -NAME: PFSM-ammonio; [C25H26F29N2O10S3]+ -PRECURSORMZ: 1160.021375659 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H26F29N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JSZMYKOUULREJW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1160.021 1000 - -NAME: PFSM-ammonio; [C26H26F31N2O10S3]+ -PRECURSORMZ: 1210.018182099 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H26F31N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTYHFTUYHWVRIY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1210.018 1000 - -NAME: PFSM-ammonio; [C27H26F33N2O10S3]+ -PRECURSORMZ: 1260.014988539 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H26F33N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GMDSYONIAZRDJI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1260.015 1000 - -NAME: PFSM-ammonio; [C28H26F35N2O10S3]+ -PRECURSORMZ: 1310.011794979 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H26F35N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTLUKCZNJDZKNK-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1310.012 1000 - -NAME: PFSM-ammonio; [C29H26F37N2O10S3]+ -PRECURSORMZ: 1360.008601419 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C29H26F37N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KITAZOFCCXVCCF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1360.009 1000 - -NAME: PFSM-ammonio; [C30H26F39N2O10S3]+ -PRECURSORMZ: 1410.005407859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C30H26F39N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSOWUZFQODDLNG-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1410.005 1000 - -NAME: PFSM-ammonio; [C31H26F41N2O10S3]+ -PRECURSORMZ: 1460.002214299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C31H26F41N2O10S3]+ -SMILES: O=S(=O)(O)CC(O)CN(CCC[N+](C)(C)CC(O)CS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLUKVSUDWFXHBN-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -70.066 1000 -483.042 1000 -621.04 1000 -1460.002 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C4H2F4O2 -PRECURSORMZ: 156.991817175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F4O2 -SMILES: O=C(O)C=C(F)C(F)(F)F -INCHIKEY: WKAYWQKZZYEPTI-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -92.996 1000 -156.992 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C5H2F6O2 -PRECURSORMZ: 206.988623615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F6O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJJJWFMRGDMLHL-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -142.993 1000 -206.989 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C6H2F8O2 -PRECURSORMZ: 256.985430055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F8O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CMFAKTRZLATJOA-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -192.989 1000 -256.985 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C7H2F10O2 -PRECURSORMZ: 306.982236495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F10O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLQRWBZMXZAWNQ-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -242.986 1000 -306.982 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C8H2F12O2 -PRECURSORMZ: 356.979042935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F12O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKOBFLVYTXYFQZ-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -292.983 1000 -356.979 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C9H2F14O2 -PRECURSORMZ: 406.975849375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F14O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGIXJOMRYLUUNW-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -342.98 1000 -406.976 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C10H2F16O2 -PRECURSORMZ: 456.972655815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F16O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WHZXTVOEGZRRJM-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -392.977 1000 -456.973 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C11H2F18O2 -PRECURSORMZ: 506.969462255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F18O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FYCCGCFZIIBHPG-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -442.973 1000 -506.969 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C12H2F20O2 -PRECURSORMZ: 556.966268695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F20O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGNPKTMXAFCAFU-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -492.97 1000 -556.966 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C13H2F22O2 -PRECURSORMZ: 606.963075135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F22O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFEUVUQBWUUMBJ-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -542.967 1000 -606.963 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C14H2F24O2 -PRECURSORMZ: 656.959881575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F24O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HIEXNORFRSKMTO-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -592.964 1000 -656.96 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C15H2F26O2 -PRECURSORMZ: 706.956688015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F26O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCWVTWBKTVCZGN-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -642.961 1000 -706.957 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C16H2F28O2 -PRECURSORMZ: 756.953494455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F28O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBLXXGARPYHDBX-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -692.957 1000 -756.953 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C17H2F30O2 -PRECURSORMZ: 806.950300895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F30O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQTQTTAHSWRXBN-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -742.954 1000 -806.95 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C18H2F32O2 -PRECURSORMZ: 856.947107335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F32O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGRPPYSQOSPFHW-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -792.951 1000 -856.947 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C19H2F34O2 -PRECURSORMZ: 906.943913775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F34O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MWKMUYFDIJLUDP-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -842.948 1000 -906.944 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C20H2F36O2 -PRECURSORMZ: 956.940720215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F36O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRSQIDUKTKFIIL-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -892.945 1000 -956.941 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C21H2F38O2 -PRECURSORMZ: 1006.937526655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F38O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRXDPGKHSGVFQC-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -942.941 1000 -1006.938 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C22H2F40O2 -PRECURSORMZ: 1056.934333095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F40O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMLVVMNFVVQKQU-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -992.938 1000 -1056.934 1000 - -NAME: PFCA-perfluoroalkyl_Hsubstituted_1DB; C23H2F42O2 -PRECURSORMZ: 1106.931139535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F42O2 -SMILES: O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJKLBCCRPIUFDJ-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl_Hsubstituted_1DB -Num Peaks: 2 -1042.935 1000 -1106.931 1000 - -NAME: Trifluoromethanesulfonic acid -PRECURSORMZ: 148.9525743 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CHF3O3S -SMILES: O=S(=O)(O)C(F)(F)F -INCHIKEY: ITMCEJHCFYSIIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 107.8442083 -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 6 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -148.953 1000 - -NAME: Perfluoroethanesulfonic acid -PRECURSORMZ: 198.9493807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF5O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)F -INCHIKEY: GKNWQHIXXANPTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -198.949 1000 - -NAME: Perfluoropropanesulfonic acid -PRECURSORMZ: 248.9461871 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF7O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XBWQFDNGNOOMDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -248.946 1000 - -NAME: Perfluorobutanesulfonic acid -PRECURSORMZ: 298.9429936 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF9O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGTNAGYHADQMCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -298.943 1000 - -NAME: Perfluoropentanesulfonic acid -PRECURSORMZ: 348.9398 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACEKLXZRZOWKRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -348.94 1000 - -NAME: Perfluorohexanesulfonic acid -PRECURSORMZ: 398.9366065 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QZHDEAJFRJCDMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 142.4272904 -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -398.937 1000 - -NAME: Perfluoroheptanesulfonic acid -PRECURSORMZ: 448.9334129 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYGQVDSRYXATEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -448.933 1000 - -NAME: Perfluorooctanesulfonic acid -PRECURSORMZ: 498.9302193 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFSUTJLHUFNCNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 159.3554712 -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -498.93 1000 - -NAME: Perfluorononanesulfonic acid -PRECURSORMZ: 548.9270258 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MNEXVZFQQPKDHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -548.927 1000 - -NAME: Perfluorodecanesulfonic acid -PRECURSORMZ: 598.9238322 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYWZIAVPBSTISZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -598.924 1000 - -NAME: Perfluoroundecanesulfonic acid -PRECURSORMZ: 648.9206387 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UKHUPOMCGUFNAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -648.921 1000 - -NAME: Perfluorododecanesulfonic acid -PRECURSORMZ: 698.9174451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFCRODHVHXGTPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -698.917 1000 - -NAME: Perfluorotridecanesulfonic acid -PRECURSORMZ: 748.9142515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMIXTHMPTMXARZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -748.914 1000 - -NAME: Perfluorotetradecanesulfonic acid -PRECURSORMZ: 798.911058 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: APTHHQMMNKGQCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -798.911 1000 - -NAME: Perfluoropentadecanesulfonic acid -PRECURSORMZ: 848.9078644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XEMFUSUHNOPSDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -848.908 1000 - -NAME: Perfluorohexadecanesulfonic acid -PRECURSORMZ: 898.9046709 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QFAIDPCBDQJRJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -898.905 1000 - -NAME: Perfluoroheptadecanesulfonic acid -PRECURSORMZ: 948.9014773 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WQKGMZXDKPCQCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -948.901 1000 - -NAME: Perfluorooctadecanesulfonic acid -PRECURSORMZ: 998.8982837 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBCFKLHQNQUYFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -998.898 1000 - -NAME: Perfluorononadecanesulfonic acid -PRECURSORMZ: 1048.89509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACJWHIFZYFKOCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -1048.895 1000 - -NAME: Perfluoroeicosanesulfonic acid -PRECURSORMZ: 1098.891897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SEGPROHAPJDDJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-perfluoroalkyl -Num Peaks: 7 -79.957 1000 -82.961 1000 -84.991 1000 -98.956 1000 -118.993 1000 -168.989 1000 -1098.892 1000 - -NAME: PFSM-carboxylic_acid; C4H6F3NO4S -PRECURSORMZ: 219.989688057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F3NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)F -INCHIKEY: YHAYRKGGBCCPEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 2 -218.986 1000 -219.99 1000 - -NAME: PFSM-carboxylic_acid; C5H6F5NO4S -PRECURSORMZ: 269.986494497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H6F5NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: FXKAFEFAPQFHKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 2 -218.986 1000 -269.986 1000 - -NAME: PFSM-carboxylic_acid; C6H6F7NO4S -PRECURSORMZ: 319.983300937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F7NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXQNEIFHTSUFRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -319.983 1000 - -NAME: PFSM-carboxylic_acid; C7H6F9NO4S -PRECURSORMZ: 369.980107377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H6F9NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKGBGOQHXBAKKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -369.98 1000 - -NAME: PFSM-carboxylic_acid; C8H6F11NO4S -PRECURSORMZ: 419.976913817 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H6F11NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCJKVWPGABCQGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -419.977 1000 - -NAME: PFSM-carboxylic_acid; C9H6F13NO4S -PRECURSORMZ: 469.973720257 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H6F13NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YGKAWLSSJSOXNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -469.974 1000 - -NAME: PFSM-carboxylic_acid; C10H6F15NO4S -PRECURSORMZ: 519.970526697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H6F15NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LPJOBWYEYHXLOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -519.971 1000 - -NAME: 2-(N-Methylperfluorooctanesulfonamido)acetic acid -PRECURSORMZ: 569.967333137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H6F17NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNDHIRFIMVNHBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 181.9545852 -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -569.967 1000 - -NAME: PFSM-carboxylic_acid; C12H6F19NO4S -PRECURSORMZ: 619.964139577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H6F19NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWYNBPGKWRUYSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -619.964 1000 - -NAME: PFSM-carboxylic_acid; C13H6F21NO4S -PRECURSORMZ: 669.960946017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H6F21NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YMUUIGFOSCRZFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -669.961 1000 - -NAME: PFSM-carboxylic_acid; C14H6F23NO4S -PRECURSORMZ: 719.957752457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H6F23NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQVRFVXHDHXACO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -719.958 1000 - -NAME: PFSM-carboxylic_acid; C15H6F25NO4S -PRECURSORMZ: 769.954558897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H6F25NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGPKKKKGXGUWFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -769.955 1000 - -NAME: PFSM-carboxylic_acid; C16H6F27NO4S -PRECURSORMZ: 819.951365337 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H6F27NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWBSZXAYQAUPHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -819.951 1000 - -NAME: PFSM-carboxylic_acid; C17H6F29NO4S -PRECURSORMZ: 869.948171777 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H6F29NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWQYTIZLVIIZLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -869.948 1000 - -NAME: PFSM-carboxylic_acid; C18H6F31NO4S -PRECURSORMZ: 919.944978217 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H6F31NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RYVCEXFTPGIZMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -919.945 1000 - -NAME: PFSM-carboxylic_acid; C19H6F33NO4S -PRECURSORMZ: 969.941784657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H6F33NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLOJBQYYCONRCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -969.942 1000 - -NAME: PFSM-carboxylic_acid; C20H6F35NO4S -PRECURSORMZ: 1019.938591097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H6F35NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBENCBUTBGMHMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -1019.939 1000 - -NAME: PFSM-carboxylic_acid; C21H6F37NO4S -PRECURSORMZ: 1069.935397537 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H6F37NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AUCUAYWQTWFZPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -1069.935 1000 - -NAME: PFSM-carboxylic_acid; C22H6F39NO4S -PRECURSORMZ: 1119.932203977 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H6F39NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYMKAPSPRPCQHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -1119.932 1000 - -NAME: PFSM-carboxylic_acid; C23H6F41NO4S -PRECURSORMZ: 1169.929010417 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H6F41NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJEUJRLZFSOUOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 4 -218.986 1000 -282.948 1000 -311.975 1000 -1169.929 1000 - -NAME: Perfluoroheptanoic acid -PRECURSORMZ: 362.9696211 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZWBAMYVPMDSJGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 146.340194 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -318.98 1000 -362.97 1000 - -NAME: Perfluorooctanoic acid -PRECURSORMZ: 412.9664276 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SNGREZUHAYWORS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 144.7009144 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -368.977 1000 -412.966 1000 - -NAME: Perfluorononanoic acid -PRECURSORMZ: 462.963234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZUFPBIDKMEQEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 152.2715641 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -418.973 1000 -462.963 1000 - -NAME: Perfluorodecanoic acid -PRECURSORMZ: 512.9600404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCIUEQPBYFRTEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 159.2859971 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -468.97 1000 -512.96 1000 - -NAME: Perfluoroundecanoic acid -PRECURSORMZ: 562.9568469 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SIDINRCMMRKXGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 166.2714402 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -518.967 1000 -562.957 1000 - -NAME: Perfluorododecanoic acid -PRECURSORMZ: 612.9536533 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXGONMQFMIYUJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -568.964 1000 -612.954 1000 - -NAME: Perfluorotridecanoic acid -PRECURSORMZ: 662.9504598 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVDGGZAZAYHXEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -618.961 1000 -662.95 1000 - -NAME: Perfluorotetradecanoic acid -PRECURSORMZ: 712.9472662 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUDINRUXCKIXAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -668.957 1000 -712.947 1000 - -NAME: Perfluoropentadecanoic acid -PRECURSORMZ: 762.9440726 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJNCSIWIMCWIMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -718.954 1000 -762.944 1000 - -NAME: Perfluorohexadecanoic acid -PRECURSORMZ: 812.9408791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJMBMWRMTMHMSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -768.951 1000 -812.941 1000 - -NAME: Perfluoroheptadecanoic acid -PRECURSORMZ: 862.9376855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAWWKRYRIHWWDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -818.948 1000 -862.938 1000 - -NAME: Perfluorooctadecanoic acid -PRECURSORMZ: 912.934492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTSDOGSKTICNPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -868.945 1000 -912.935 1000 - -NAME: Heptatriacontafluorononadecanoic acid -PRECURSORMZ: 962.9312984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOIOCQXPBHHQGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -918.941 1000 -962.931 1000 - -NAME: Perfluoroeicosanoic acid -PRECURSORMZ: 1012.928105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLLYHFSAJNIONB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -968.938 1000 -1012.928 1000 - -NAME: PFCA-perfluoroalkyl; C21HF41O2 -PRECURSORMZ: 1062.924911 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BYMBQRQXMKVQQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 7 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1018.935 1000 -1062.925 1000 - -NAME: PFSA-unsaturated; C2HF3O3S -PRECURSORMZ: 160.95257425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF3O3S -SMILES: O=S(=O)(O)C(F)=C(F)F -INCHIKEY: LYCAGOQDEOWYGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 6 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -160.953 1000 - -NAME: PFSA-unsaturated; C3HF5O3S -PRECURSORMZ: 210.94938069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF5O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)F -INCHIKEY: DTRFQAXRTJZUNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -210.949 1000 - -NAME: PFSA-unsaturated; C4HF7O3S -PRECURSORMZ: 260.94618713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: JXLRNBINVQAGDF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -260.946 1000 - -NAME: PFSA-unsaturated; C5HF9O3S -PRECURSORMZ: 310.94299357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: MABDDTFQDXNBKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 9 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -310.943 1000 - -NAME: PFSA-unsaturated; C6HF11O3S -PRECURSORMZ: 360.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: WNQXBYFTFVMUCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 10 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -360.94 1000 - -NAME: PFSA-unsaturated; C7HF13O3S -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: LUEFCYCPPJWQPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 - -NAME: PFSA-unsaturated; C8HF15O3S -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: XACZFCWCKVUOBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: LQRHWBXKOCOEIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: DILIZZIHLFEENR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -560.927 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: AJYAYVPRQZKHJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -610.924 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: LVMSXCUTZWUXEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: BOMWFDXUXHQAFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: GKAJQPMYEMQDMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: FTMFYRKGSYZXTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: LQQGDJIOGSYDKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: OHNPAFNXPJFMJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: QTDYBMFHAYTPDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: GIVJEVMWGZBWNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: CMAXDWFGUGJNBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: AQGHWSJLDNSQFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)F -INCHIKEY: UINPBPNIKGBOIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C3HF5O3S -PRECURSORMZ: 210.94938069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF5O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)F -INCHIKEY: GMJKLBJSQRNNDS-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -210.949 1000 - -NAME: PFSA-unsaturated; C4HF7O3S -PRECURSORMZ: 260.94618713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: URXDZXVKSSRSJY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 8 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -260.946 1000 - -NAME: PFSA-unsaturated; C5HF9O3S -PRECURSORMZ: 310.94299357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: CBKDCXTWOFDRGE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 9 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -310.943 1000 - -NAME: PFSA-unsaturated; C6HF11O3S -PRECURSORMZ: 360.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: ZTMWZBVGFKTUKA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 10 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -360.94 1000 - -NAME: PFSA-unsaturated; C7HF13O3S -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: IFEUDSOGGQVWNP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: RYOZFMRMUKKBCI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -560.927 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: BDDVKOZJSZCMMM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -610.924 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: JTIMNHGHXNQKIQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: FSYPSOJVIOICOV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: IQAYRCDIRPQZHL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QKTPDICSKGSURX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: OWLPAZWSBNKQHV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 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-960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: SHGSDRBQMSGVHO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: WCCYDPJWGAEPNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 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-280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: FTIFAXNVZWIXEK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: DYUFPDAAGKEGRG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 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1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: VGLIWFSZUBRADU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: SXZHROUIFDIHMU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: RDLCRLSGTOAEJA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: CXPBEASEGQTDRY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: FUILDIRTIXPCSE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: HEPWCODUSOPEPY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: AYVBCXSPRZGGBL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: ZZFKNZYFGXHKPJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: KWJBZBNDHICLHP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: QZNSSTPMOXQCMB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)F -INCHIKEY: WOEYDXBJWHYGEA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 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1000 -310.943 1000 - -NAME: PFSA-unsaturated; C6HF11O3S -PRECURSORMZ: 360.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEUVOFBDFZMGTJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 10 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -360.94 1000 - -NAME: PFSA-unsaturated; C7HF13O3S -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PEGXGCVVYSTIAP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 - -NAME: PFSA-unsaturated; C8HF15O3S -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KSTCMYVADSAATO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMXAYPIXOAFKEV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKHDCQIMEIEPBV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -560.927 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: USAYDDMZOZXUPP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -610.924 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFHCBTUHDAIAFN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BEXKAYZELJGONA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ASLZFJXITDQMNK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHSLPYOSBVCMKF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYIWTTXYOJQIIU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAAAHTUHJDJTJR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DBSJFXCXUYOUIZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVUTUOBQZBJEKC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGULOCWZMFGFRQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXKBHLCNODXFFW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OHNSVTCHVLKHQH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWAXLHBCNWFNBE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBUWPGAIWONELP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXFVXQRJMQOYNN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C6HF11O3S -PRECURSORMZ: 360.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PUZFCVYVAAIFKH-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 10 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -360.94 1000 - -NAME: PFSA-unsaturated; C7HF13O3S -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KWAKIAUJGXZNJL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 - -NAME: PFSA-unsaturated; C8HF15O3S -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMIHYCXJXROAAO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YDCYYFFNLKTRJD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CQYOYXWKLCJCQW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -560.927 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SEDFEWNSTJTIIY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -610.924 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GFEPSOXEHYZMSB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXYVXDDHVLFMAE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVHAGXPCLPMSES-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHWBKVLCWLNTBH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUEOYRLZTPOXBL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSUKDTPQLVVDMM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OMHNFWQJXCPTEI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHUWFDOVYZCFKU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SHPAAKSPTMEXGI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCFDRPLHBBCYQI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNLJWMPZNJYXMF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZSPKSAREULDLI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODIQJVKUFBGDHF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUHFJUFWNUORQZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXLFHSOENZBQBF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C7HF13O3S -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQGAAHOOBXJQOC-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -410.937 1000 - -NAME: PFSA-unsaturated; C8HF15O3S -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PLWNOVANXVJJDA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYIUOSJZSATWMB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: 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-COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQEINCBFTJZCDP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXDKGJMHRUKSNN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REKSCIHGHWNFLC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOHGHWSTARZLRU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBLASTZSVBQHHE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UESRXBDYGRMSBU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFVBTUJVCOXZMI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GBMIKUTXZAINHU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABOSETROGVXMKV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KIFAPYIHOHSCMT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RFKKIBXBDWJODA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZYLVMQRMPBMNO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVFYMQCLPFXHKB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYBZNYWCFRSFCU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C8HF15O3S -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTJITKWIZZLINF-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -460.933 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWEHFLDOLOPGCI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: 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-COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANYOYLGGAHUXGJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSHLNPPZTPXUCT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWHXNPGXCHMXPP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YICWNBBUJSDSDM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CPHCDHGAQRWUMQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CUTYORMAKSDPLD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FCMJQPHQUVRUQQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIVXLGQNAKRNCO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEIDCTCCYBFYNQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YDCIAGKWJLQZHQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QHLIJBPETUCQAA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QKUFMFWRXYNNME-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLPUHKIKYUSXMI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVRUWSIPVANNQX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ADMOARPIJAHYBE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QIMGJBWEGDHOOI-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -510.93 1000 - -NAME: PFSA-unsaturated; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAIFTNQCOMAXEE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -560.927 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: 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PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJSJIZNLQMGPGA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWUYLIIURCQYEI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RWTDCZKVHRZXLV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXAPJYKXKVRCDL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VERKDBBEVLDARI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYUWYHMTJFEAMU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQTABAQNWGJGDR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZQKYQGTMPPTSW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLKUOATWACVULQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJZHZYGVYKGHPH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZSWNKWZIUADRGT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXPFYWBHIQUXGP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSBIEJHQTZXOMG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWWCKNADJVXRDO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNJGVSAZAPLGNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1510.866 1000 - -NAME: PFSA-unsaturated; C30HF59O3S -PRECURSORMZ: 1560.86315457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLJFEAOQIKNGSL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QRCUYQUFMNYSEI-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -610.924 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMXODDOYCJRVHW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQESISYSCLEFNM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTSNLCBOIWVXOL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OMGQTNSHCNWYOI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLOVQLCBRHGMTJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYDZFEYOGNOOJT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HKVZZAPHUBGUAY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBFCTAPHFWDARV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YGBMNNFENZKKJP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJYNAMQQBZSGBS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FLZDMFIWLXMLGY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQQBRELWPQWRRM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWYWTEQVSNNVLZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEIHPWABXNUCDQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NBKUJNUFKWWAAH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VULLPSPMEJCMPC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMQYLTLYMOWIEX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPSANUBGDWEHMK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1510.866 1000 - -NAME: PFSA-unsaturated; C30HF59O3S -PRECURSORMZ: 1560.86315457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFGIQMOVTJKBSB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C31HF61O3S -PRECURSORMZ: 1610.85996101 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PVXWWEIRLWVCJK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LMNUKKCGQYFRFX-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -660.921 1000 - -NAME: PFSA-unsaturated; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XANILVFMSWSYGH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -710.917 1000 - -NAME: PFSA-unsaturated; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YIWQJRXENJZXIV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -760.914 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QAJKBSCDVYJQDP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJDVLSJHFHRTMR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMMZOVDXDKITTA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -910.905 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGQNZFISFMUXPG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -960.901 1000 - -NAME: PFSA-unsaturated; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJDAAICVKDNTDB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1010.898 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HZPJFSNJCUBDJN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1060.895 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAULXIPDPXOUQW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYNZGZPUXRWHDH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCJPKPDVESUTMU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOLKBNOYEJXCBY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXUWRHLNWFANCT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSBMPKOOAVNDGF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNYGXHLOGRAKAU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCURPXXGGMGRFU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XQDBHMCBXUWXBL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTMQXVVAFCRFKA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQPATIHIHARTJS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LIUAILNMJIHSIM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BXKHOMOXDVPBFO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHOCPCFPAVAKNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYHNEIXBYJYQHM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOYSIJKLZRXZRO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IZISLMOIIKUZJP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1510.866 1000 - -NAME: PFSA-unsaturated; C30HF59O3S -PRECURSORMZ: 1560.86315457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIIHBXUCZDKNJZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C31HF61O3S -PRECURSORMZ: 1610.85996101 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPYBVTDOYLGGLF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BZXZWNCBDSLXPI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJAKGCVEGKILIL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1760.85 1000 - -NAME: PFSA-unsaturated; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZULEBCOXKXXSZ-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -810.911 1000 - -NAME: PFSA-unsaturated; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJNYMVXYQJEBEF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -860.908 1000 - -NAME: PFSA-unsaturated; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRBNIUJWXWNLQF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 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-NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRZKJXCUJXDYKD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEQFCNRLOHTUON-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YODPCPMRVKUDAE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGFXXYYWELZBRZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZEYYXOTNOMABO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVPACWBZUKDSSC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1510.866 1000 - -NAME: PFSA-unsaturated; C30HF59O3S -PRECURSORMZ: 1560.86315457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PYLHPFCQXXFSOP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C31HF61O3S -PRECURSORMZ: 1610.85996101 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BQEUOUXAXOHDBV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SNMHJPUSFFFMQP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1660.857 1000 - -NAME: PFSA-unsaturated; C33HF65O3S -PRECURSORMZ: 1710.85357389 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRTNUJGYRZBHBI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 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-COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1860.844 1000 - -NAME: PFSA-unsaturated; C37HF73O3S -PRECURSORMZ: 1910.84079965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NBOIKKMIXMQICW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1910.841 1000 - -NAME: PFSA-unsaturated; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S 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-RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1960.838 1000 - -NAME: PFSA-unsaturated; C39HF77O3S -PRECURSORMZ: 2010.83441253 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FXQLAKASPHLEMI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2010.834 1000 - -NAME: PFSA-unsaturated; C20HF39O3S -PRECURSORMZ: 1060.89509017 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-ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLORAAPMRUCBDE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYIUSUGEFVKSQQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JUURTVDBWPMRGX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKDXLEIRSPYOGX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWHFZIVOWBEJFK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZFWXTYUPIWLLJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PQELGGRBIUZIBH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JONHGHWNRMWIAH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1660.857 1000 - -NAME: PFSA-unsaturated; C33HF65O3S -PRECURSORMZ: 1710.85357389 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKSPEXYKKCIIRO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1710.854 1000 - -NAME: PFSA-unsaturated; C34HF67O3S -PRECURSORMZ: 1760.85038033 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVCXEYHZDBZPBC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1760.85 1000 - -NAME: PFSA-unsaturated; C35HF69O3S -PRECURSORMZ: 1810.84718677 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MACHSQUSUUPAID-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1810.847 1000 - -NAME: PFSA-unsaturated; C36HF71O3S -PRECURSORMZ: 1860.84399321 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANEZXYYUNXNBRW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1860.844 1000 - -NAME: PFSA-unsaturated; C37HF73O3S -PRECURSORMZ: 1910.84079965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRWURLVMKUPRKQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1910.841 1000 - -NAME: PFSA-unsaturated; C38HF75O3S -PRECURSORMZ: 1960.83760609 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOMJLOGAIJUPNB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1960.838 1000 - -NAME: PFSA-unsaturated; C39HF77O3S -PRECURSORMZ: 2010.83441253 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKYUOGCGMBPXAJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2010.834 1000 - -NAME: PFSA-unsaturated; C40HF79O3S -PRECURSORMZ: 2060.83121897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CQGHAKGXMYZQLA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2060.831 1000 - -NAME: PFSA-unsaturated; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ULAYVQJGKKQONX-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1110.892 1000 - -NAME: PFSA-unsaturated; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATIIUTVOUKPTTI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1160.889 1000 - -NAME: PFSA-unsaturated; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCDZPENKWQNUIK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1210.885 1000 - -NAME: PFSA-unsaturated; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ASSXPZCKAPQORP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1260.882 1000 - -NAME: PFSA-unsaturated; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYTRJGKCWMMMCD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1310.879 1000 - -NAME: PFSA-unsaturated; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDSOBNSNEWVJQY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1360.876 1000 - -NAME: PFSA-unsaturated; C27HF53O3S -PRECURSORMZ: 1410.87273525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHSWUZWRIPEFED-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1410.873 1000 - -NAME: PFSA-unsaturated; C28HF55O3S -PRECURSORMZ: 1460.86954169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HHSHVFGTOOZECC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1460.87 1000 - -NAME: PFSA-unsaturated; C29HF57O3S -PRECURSORMZ: 1510.86634813 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MDGGGLNUOIACTI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1510.866 1000 - -NAME: PFSA-unsaturated; C30HF59O3S -PRECURSORMZ: 1560.86315457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBTDAHHZCYYIJS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C31HF61O3S -PRECURSORMZ: 1610.85996101 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPTGYSNLTUXCGZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNKGYEDZZVNXAQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1660.857 1000 - -NAME: PFSA-unsaturated; C33HF65O3S -PRECURSORMZ: 1710.85357389 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FCBHGFUVWPHQNK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1710.854 1000 - -NAME: PFSA-unsaturated; C34HF67O3S -PRECURSORMZ: 1760.85038033 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF67O3S -SMILES: 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-RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1960.838 1000 - -NAME: PFSA-unsaturated; C39HF77O3S -PRECURSORMZ: 2010.83441253 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAHQLGYXKDQPOC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2010.834 1000 - -NAME: PFSA-unsaturated; C40HF79O3S -PRECURSORMZ: 2060.83121897 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1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1560.863 1000 - -NAME: PFSA-unsaturated; C31HF61O3S -PRECURSORMZ: 1610.85996101 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLUXJLVQVSVLJD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1610.86 1000 - -NAME: PFSA-unsaturated; C32HF63O3S -PRECURSORMZ: 1660.85676745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEVVHFJFIJSTKQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1660.857 1000 - -NAME: PFSA-unsaturated; C33HF65O3S -PRECURSORMZ: 1710.85357389 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXPUTZFZABYISB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1710.854 1000 - -NAME: PFSA-unsaturated; C34HF67O3S -PRECURSORMZ: 1760.85038033 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKSIQFRVFJBBGL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1760.85 1000 - -NAME: PFSA-unsaturated; C35HF69O3S -PRECURSORMZ: 1810.84718677 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCJQNLJGCJVWCZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1810.847 1000 - -NAME: PFSA-unsaturated; C36HF71O3S -PRECURSORMZ: 1860.84399321 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGKZULMGVGDGFO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1860.844 1000 - -NAME: PFSA-unsaturated; C37HF73O3S -PRECURSORMZ: 1910.84079965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KJYZETCUGYKBIF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1910.841 1000 - -NAME: PFSA-unsaturated; C38HF75O3S -PRECURSORMZ: 1960.83760609 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYEWIDZFMIJFER-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -1960.838 1000 - -NAME: PFSA-unsaturated; C39HF77O3S -PRECURSORMZ: 2010.83441253 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDVFGBCKNMJETC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2010.834 1000 - -NAME: PFSA-unsaturated; C40HF79O3S -PRECURSORMZ: 2060.83121897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUHTYRRNSJCNFZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2060.831 1000 - -NAME: PFSA-unsaturated; C41HF81O3S -PRECURSORMZ: 2110.82802541 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF81O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOOQKXDKKWEDKG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2110.828 1000 - -NAME: PFSA-unsaturated; C42HF83O3S -PRECURSORMZ: 2160.82483185 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF83O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYBCWALZEFOZBC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-unsaturated -Num Peaks: 11 -79.957 1000 -98.956 1000 -118.993 1000 -129.954 1000 -130.993 1000 -168.989 1000 -180.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -2160.825 1000 - -NAME: PFSM-carboxylic_acid; C5H8F3NO4S -PRECURSORMZ: 234.005338127 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H8F3NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)F -INCHIKEY: RXPGWFYNBOAYKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -234.005 1000 - -NAME: PFSM-carboxylic_acid; C6H8F5NO4S -PRECURSORMZ: 284.002144567 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H8F5NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: UGZSEVFDTINITD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -284.002 1000 - -NAME: PFSM-carboxylic_acid; C7H8F7NO4S -PRECURSORMZ: 333.998951007 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H8F7NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIIFQUNTUAQHKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -333.999 1000 - -NAME: N-Ethyl-N-[(nonafluorobutyl)sulfonyl]glycine -PRECURSORMZ: 383.995757447 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H8F9NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAOHBPWWJXVFBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -383.996 1000 - -NAME: Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]- -PRECURSORMZ: 433.992563887 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H8F11NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJELJHFNXRAPHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -433.993 1000 - -NAME: N-Ethyl-N-((tridecafluorohexyl)sulfonyl)glycine -PRECURSORMZ: 483.989370327 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H8F13NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISFCQODURJEALJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -483.989 1000 - -NAME: Glycine, N-ethyl-N-[(pentadecafluoroheptyl)sulfonyl]- -PRECURSORMZ: 533.986176767 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H8F15NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOQHTIQMCISFKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -533.986 1000 - -NAME: 2-(N-Ethylperfluorooctanesulfonamido)acetic acid -PRECURSORMZ: 583.982983207 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H8F17NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKRXVVGETMYFIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 187.7846215 -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -583.983 1000 - -NAME: PFSM-carboxylic_acid; C13H8F19NO4S -PRECURSORMZ: 633.979789647 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H8F19NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PEORYHIJPVLYKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -633.98 1000 - -NAME: PFSM-carboxylic_acid; C14H8F21NO4S -PRECURSORMZ: 683.976596087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H8F21NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JVFJQZWYIUNEHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -683.977 1000 - -NAME: PFSM-carboxylic_acid; C15H8F23NO4S -PRECURSORMZ: 733.973402527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H8F23NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFLGIZJVKUTRKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -733.973 1000 - -NAME: PFSM-carboxylic_acid; C16H8F25NO4S -PRECURSORMZ: 783.970208967 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H8F25NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBHGIJNFOQARAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -783.97 1000 - -NAME: PFSM-carboxylic_acid; C17H8F27NO4S -PRECURSORMZ: 833.967015407 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H8F27NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUKINOUXIBERCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -833.967 1000 - -NAME: PFSM-carboxylic_acid; C18H8F29NO4S -PRECURSORMZ: 883.963821847 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H8F29NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XULGLVIKWNENSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -883.964 1000 - -NAME: PFSM-carboxylic_acid; C19H8F31NO4S -PRECURSORMZ: 933.960628287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H8F31NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOTYRAMAOGJMOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -933.961 1000 - -NAME: PFSM-carboxylic_acid; C20H8F33NO4S -PRECURSORMZ: 983.957434727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H8F33NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZZOADKMRLOIHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -983.957 1000 - -NAME: PFSM-carboxylic_acid; C21H8F35NO4S -PRECURSORMZ: 1033.954241167 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H8F35NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GRVVVRSRFWVCMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -1033.954 1000 - -NAME: PFSM-carboxylic_acid; C22H8F37NO4S -PRECURSORMZ: 1083.951047607 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H8F37NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLZPKMYDUVNEAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -1083.951 1000 - -NAME: PFSM-carboxylic_acid; C23H8F39NO4S -PRECURSORMZ: 1133.947854047 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H8F39NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZOKCLZWXDYAQRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -1133.948 1000 - -NAME: PFSM-carboxylic_acid; C24H8F41NO4S -PRECURSORMZ: 1183.944660487 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H8F41NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYWOEXWNUYFEHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-carboxylic_acid -Num Peaks: 3 -168.989 1000 -218.986 1000 -1183.945 1000 - -NAME: Trifluoroacetic acid -PRECURSORMZ: 112.9855889 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF3O2 -SMILES: O=C(O)C(F)(F)F -INCHIKEY: DTQVDTLACAAQTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 98.61608695 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 2 -68.996 1000 -112.986 1000 - -NAME: Perfluoropropanoic acid -PRECURSORMZ: 162.9823954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF5O2 -SMILES: O=C(O)C(F)(F)C(F)(F)F -INCHIKEY: LRMSQVBRUNSOJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 3 -118.993 1000 -118.993 1000 -162.982 1000 - -NAME: Perfluorobutanoic acid -PRECURSORMZ: 212.9792018 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPJUNDFVDDCYIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 4 -118.993 1000 -168.989 1000 -168.989 1000 -212.979 1000 - -NAME: Perfluoropentanoic acid -PRECURSORMZ: 262.9760082 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXZGQIAOTKWCDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 5 -118.993 1000 -168.989 1000 -218.986 1000 -218.986 1000 -262.976 1000 - -NAME: Perfluorohexanoic acid -PRECURSORMZ: 312.9728147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXUULQAPEKKVAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 129.7092754 -ONTOLOGY: PFSA -COMMENT: PFCA-perfluoroalkyl -Num Peaks: 6 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -268.983 1000 -312.973 1000 - -NAME: PFCA-unsaturated_ether; C5HF7O3 -PRECURSORMZ: 240.97411643 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF7O3 -SMILES: O=C(O)C(F)(F)OC(F)=C(F)C(F)(F)F -INCHIKEY: HUFPFBMIWQHFBL-UPHRSURJSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 10 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -240.974 1000 - -NAME: PFCA-unsaturated_ether; C6HF9O3 -PRECURSORMZ: 290.97092287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF9O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: AMPGCEICHOUYGY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -290.971 1000 - -NAME: PFCA-unsaturated_ether; C7HF11O3 -PRECURSORMZ: 340.96772931 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF11O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: NAUFVZVWCKCVPL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -340.968 1000 - -NAME: PFCA-unsaturated_ether; C8HF13O3 -PRECURSORMZ: 390.96453575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF13O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: YKFPTZQQQWHKIG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -390.965 1000 - -NAME: PFCA-unsaturated_ether; C9HF15O3 -PRECURSORMZ: 440.96134219 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF15O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: BNGVLTVGFRZQEA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -440.961 1000 - -NAME: PFCA-unsaturated_ether; C10HF17O3 -PRECURSORMZ: 490.95814863 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF17O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: MSTLVVYEEPPPKF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -490.958 1000 - -NAME: PFCA-unsaturated_ether; C11HF19O3 -PRECURSORMZ: 540.95495507 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF19O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QBNVAZNTQNEFJP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -540.955 1000 - -NAME: PFCA-unsaturated_ether; C12HF21O3 -PRECURSORMZ: 590.95176151 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF21O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: XVLJIUPWQMYIJC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -590.952 1000 - -NAME: PFCA-unsaturated_ether; C13HF23O3 -PRECURSORMZ: 640.94856795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF23O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: DGHYUAWRWATEFB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -640.949 1000 - -NAME: PFCA-unsaturated_ether; C14HF25O3 -PRECURSORMZ: 690.94537439 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF25O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: KQYAMTGAFLKCQU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -690.945 1000 - -NAME: PFCA-unsaturated_ether; C15HF27O3 -PRECURSORMZ: 740.94218083 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF27O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: NTIRKNAGUMZVPK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -740.942 1000 - -NAME: PFCA-unsaturated_ether; C16HF29O3 -PRECURSORMZ: 790.93898727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF29O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: UGTNGXISFOWFTE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -790.939 1000 - -NAME: PFCA-unsaturated_ether; C17HF31O3 -PRECURSORMZ: 840.93579371 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF31O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: VRLXICLNXJYTRI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -840.936 1000 - -NAME: PFCA-unsaturated_ether; C18HF33O3 -PRECURSORMZ: 890.93260015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF33O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: DSQSACMBQFEAFK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -890.933 1000 - -NAME: PFCA-unsaturated_ether; C19HF35O3 -PRECURSORMZ: 940.92940659 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF35O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: RDLWWUZFRMPZEZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -940.929 1000 - -NAME: PFCA-unsaturated_ether; C20HF37O3 -PRECURSORMZ: 990.92621303 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF37O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: XQGVZGQZPPLQQG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -990.926 1000 - -NAME: PFCA-unsaturated_ether; C21HF39O3 -PRECURSORMZ: 1040.92301947 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF39O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: RIZKDQLHFPCCCZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -1040.923 1000 - -NAME: PFCA-unsaturated_ether; C22HF41O3 -PRECURSORMZ: 1090.91982591 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF41O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: UKTVGYAPAJLZKX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -1090.92 1000 - -NAME: PFCA-unsaturated_ether; C23HF43O3 -PRECURSORMZ: 1140.91663235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF43O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QOXLCIDWSWZQIM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -1140.917 1000 - -NAME: PFCA-unsaturated_ether; C24HF45O3 -PRECURSORMZ: 1190.91343879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF45O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QZDTVQISKHQUCS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -1190.913 1000 - -NAME: PFCA-unsaturated_ether; C25HF47O3 -PRECURSORMZ: 1240.91024523 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF47O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: CHUAZRGDTQGWNB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated_ether -Num Peaks: 11 -68.996 1000 -84.991 1000 -118.993 1000 -130.993 1000 -134.987 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -280.983 1000 -1240.91 1000 - -NAME: PFSM-FSAA; C3H4F3NO4S -PRECURSORMZ: 205.974037987 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H4F3NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)F -INCHIKEY: XJBOVNHJBAOYQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 7 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -205.974 1000 - -NAME: PFSM-FSAA; C4H4F5NO4S -PRECURSORMZ: 255.970844427 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H4F5NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: YTHIFFDWQCJZGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 8 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -255.971 1000 - -NAME: PFSM-FSAA; C5H4F7NO4S -PRECURSORMZ: 305.967650867 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H4F7NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXFTXMQPMJCELP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -305.968 1000 - -NAME: PFSM-FSAA; C6H4F9NO4S -PRECURSORMZ: 355.964457307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H4F9NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IIJKOWPVAXZAKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -355.964 1000 - -NAME: PFSM-FSAA; C7H4F11NO4S -PRECURSORMZ: 405.961263747 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H4F11NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQFCGTRMRYTKLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -405.961 1000 - -NAME: PFSM-FSAA; C8H4F13NO4S -PRECURSORMZ: 455.958070187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H4F13NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMSAJIZZWDYZCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -455.958 1000 - -NAME: PFSM-FSAA; C9H4F15NO4S -PRECURSORMZ: 505.954876627 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H4F15NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAAXCIZXZCKWFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -505.955 1000 - -NAME: N-[(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctyl)sulfonyl]glycine -PRECURSORMZ: 555.951683067 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H4F17NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYLOUUCBACYHAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -555.952 1000 - -NAME: PFSM-FSAA; C11H4F19NO4S -PRECURSORMZ: 605.948489507 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H4F19NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHXUBUQWDJGYLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -605.948 1000 - -NAME: PFSM-FSAA; C12H4F21NO4S -PRECURSORMZ: 655.945295947 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H4F21NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBOGALGRPGINMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -655.945 1000 - -NAME: PFSM-FSAA; C13H4F23NO4S -PRECURSORMZ: 705.942102387 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H4F23NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYWXJJLKDNWTGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -705.942 1000 - -NAME: PFSM-FSAA; C14H4F25NO4S -PRECURSORMZ: 755.938908827 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H4F25NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJLSCYAVRSJKAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -755.939 1000 - -NAME: PFSM-FSAA; C15H4F27NO4S -PRECURSORMZ: 805.935715267 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H4F27NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDABNXOIEGCXMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -805.936 1000 - -NAME: PFSM-FSAA; C16H4F29NO4S -PRECURSORMZ: 855.932521707 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H4F29NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CQRRDWRLYBNJSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -855.932 1000 - -NAME: PFSM-FSAA; C17H4F31NO4S -PRECURSORMZ: 905.929328147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H4F31NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHLWWSAZMNCOGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -905.929 1000 - -NAME: PFSM-FSAA; C18H4F33NO4S -PRECURSORMZ: 955.926134587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H4F33NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MNCGANMZQCBUQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -955.926 1000 - -NAME: PFSM-FSAA; C19H4F35NO4S -PRECURSORMZ: 1005.922941027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H4F35NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAXHZSSXVYSNSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -1005.923 1000 - -NAME: PFSM-FSAA; C20H4F37NO4S -PRECURSORMZ: 1055.919747467 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H4F37NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMZNGMDDTOIDHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -1055.92 1000 - -NAME: PFSM-FSAA; C21H4F39NO4S -PRECURSORMZ: 1105.916553907 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H4F39NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEDPTEIIWGZBMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -1105.917 1000 - -NAME: PFSM-FSAA; C22H4F41NO4S -PRECURSORMZ: 1155.913360347 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H4F41NO4S -SMILES: O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUHFZFWNPKBEOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-FSAA -Num Peaks: 9 -64.97 1000 -77.966 1000 -82.961 1000 -91.981 1000 -135.971 1000 -168.989 1000 -218.986 1000 -268.983 1000 -1155.913 1000 - -NAME: PFCA-unsaturated; C5HF5O2 -PRECURSORMZ: 186.98239536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF5O2 -SMILES: O=C(O)C(F)=C(F)C(F)=C(F)F -INCHIKEY: VPLLSESAUGXCDS-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 8 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -186.982 1000 - -NAME: PFCA-unsaturated; C6HF7O2 -PRECURSORMZ: 236.9792018 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF7O2 -SMILES: O=C(O)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: NFAWEQJNMWPTMC-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -236.979 1000 - -NAME: PFCA-unsaturated; C7HF9O2 -PRECURSORMZ: 286.97600824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF9O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: CQIIYWMFQDMPDK-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -286.976 1000 - -NAME: PFCA-unsaturated; C8HF11O2 -PRECURSORMZ: 336.97281468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF11O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: YFADGKQDVFHQHS-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -336.973 1000 - -NAME: PFCA-unsaturated; C9HF13O2 -PRECURSORMZ: 386.96962112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF13O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: JFFBECJFEJCZRH-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -386.97 1000 - -NAME: PFCA-unsaturated; C10HF15O2 -PRECURSORMZ: 436.96642756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF15O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: ZDOCYLOIIPAZEH-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -436.966 1000 - -NAME: PFCA-unsaturated; C11HF17O2 -PRECURSORMZ: 486.963234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF17O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: KXTDZCYWNKBVGI-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -486.963 1000 - -NAME: PFCA-unsaturated; C12HF19O2 -PRECURSORMZ: 536.96004044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF19O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: FMCVACKOMQQMAF-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -536.96 1000 - -NAME: PFCA-unsaturated; C13HF21O2 -PRECURSORMZ: 586.95684688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF21O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: FOWGBKHIGALDSP-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -586.957 1000 - -NAME: PFCA-unsaturated; C14HF23O2 -PRECURSORMZ: 636.95365332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF23O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: LBRNVLDFZZHTIJ-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -636.954 1000 - -NAME: PFCA-unsaturated; C15HF25O2 -PRECURSORMZ: 686.95045976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF25O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: OJEOXDKRVRLHCG-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -686.95 1000 - -NAME: PFCA-unsaturated; C16HF27O2 -PRECURSORMZ: 736.9472662 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF27O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: FWUQABNOIVRWKF-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -736.947 1000 - -NAME: PFCA-unsaturated; C17HF29O2 -PRECURSORMZ: 786.94407264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF29O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: YPJIKDRPFQUAAF-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -786.944 1000 - -NAME: PFCA-unsaturated; C18HF31O2 -PRECURSORMZ: 836.94087908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF31O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: PNILHTHLHHDMAS-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -836.941 1000 - -NAME: PFCA-unsaturated; C19HF33O2 -PRECURSORMZ: 886.93768552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF33O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: KOELJLIZEDDERG-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -886.938 1000 - -NAME: PFCA-unsaturated; C20HF35O2 -PRECURSORMZ: 936.93449196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF35O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: VXZRHSUNFQXTCT-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -936.935 1000 - -NAME: PFCA-unsaturated; C21HF37O2 -PRECURSORMZ: 986.9312984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF37O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: HRQMBIRRKYZIQH-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -986.931 1000 - -NAME: PFCA-unsaturated; C22HF39O2 -PRECURSORMZ: 1036.92810484 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF39O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: MLDXVBUKHXLWKT-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -1036.928 1000 - -NAME: PFCA-unsaturated; C23HF41O2 -PRECURSORMZ: 1086.92491128 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF41O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: SWWUSYWYNDSVIU-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -1086.925 1000 - -NAME: PFCA-unsaturated; C24HF43O2 -PRECURSORMZ: 1136.92171772 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF43O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: ZIRQCWASYOHXMB-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -1136.922 1000 - -NAME: PFCA-unsaturated; C25HF45O2 -PRECURSORMZ: 1186.91852416 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF45O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F -INCHIKEY: VDJFBXZCFOUHLM-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 9 -80.996 1000 -92.996 1000 -104.996 1000 -108.991 1000 -142.993 1000 -146.987 1000 -170.987 1000 -192.989 1000 -1186.919 1000 - -NAME: PFSM-N_EtFSAA; C5H8F3NO4S -PRECURSORMZ: 234.005338127 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H8F3NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)F -INCHIKEY: RXPGWFYNBOAYKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -68.996 1000 -82.961 1000 -168.989 1000 -234.005 1000 - -NAME: PFSM-N_EtFSAA; C6H8F5NO4S -PRECURSORMZ: 284.002144567 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H8F5NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: UGZSEVFDTINITD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -118.993 1000 -168.989 1000 -284.002 1000 - -NAME: PFSM-N_EtFSAA; C7H8F7NO4S -PRECURSORMZ: 333.998951007 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H8F7NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIIFQUNTUAQHKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -168.989 1000 -333.999 1000 - -NAME: N-Ethyl-N-[(nonafluorobutyl)sulfonyl]glycine -PRECURSORMZ: 383.995757447 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H8F9NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAOHBPWWJXVFBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -218.986 1000 -383.996 1000 - -NAME: Glycine, N-ethyl-N-[(undecafluoropentyl)sulfonyl]- -PRECURSORMZ: 433.992563887 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H8F11NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJELJHFNXRAPHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -268.983 1000 -433.993 1000 - -NAME: N-Ethyl-N-((tridecafluorohexyl)sulfonyl)glycine -PRECURSORMZ: 483.989370327 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H8F13NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISFCQODURJEALJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -318.98 1000 -483.989 1000 - -NAME: Glycine, N-ethyl-N-[(pentadecafluoroheptyl)sulfonyl]- -PRECURSORMZ: 533.986176767 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H8F15NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOQHTIQMCISFKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -368.977 1000 -533.986 1000 - -NAME: 2-(N-Ethylperfluorooctanesulfonamido)acetic acid -PRECURSORMZ: 583.982983207 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H8F17NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKRXVVGETMYFIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 187.7846215 -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -418.973 1000 -583.983 1000 - -NAME: PFSM-N_EtFSAA; C13H8F19NO4S -PRECURSORMZ: 633.979789647 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H8F19NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PEORYHIJPVLYKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -468.97 1000 -633.98 1000 - -NAME: PFSM-N_EtFSAA; C14H8F21NO4S -PRECURSORMZ: 683.976596087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H8F21NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JVFJQZWYIUNEHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -518.967 1000 -683.977 1000 - -NAME: PFSM-N_EtFSAA; C15H8F23NO4S -PRECURSORMZ: 733.973402527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H8F23NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFLGIZJVKUTRKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -568.964 1000 -733.973 1000 - -NAME: PFSM-N_EtFSAA; C16H8F25NO4S -PRECURSORMZ: 783.970208967 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H8F25NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBHGIJNFOQARAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -618.961 1000 -783.97 1000 - -NAME: PFSM-N_EtFSAA; C17H8F27NO4S -PRECURSORMZ: 833.967015407 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H8F27NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUKINOUXIBERCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -668.957 1000 -833.967 1000 - -NAME: PFSM-N_EtFSAA; C18H8F29NO4S -PRECURSORMZ: 883.963821847 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H8F29NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XULGLVIKWNENSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -718.954 1000 -883.964 1000 - -NAME: PFSM-N_EtFSAA; C19H8F31NO4S -PRECURSORMZ: 933.960628287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H8F31NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOTYRAMAOGJMOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -768.951 1000 -933.961 1000 - -NAME: PFSM-N_EtFSAA; C20H8F33NO4S -PRECURSORMZ: 983.957434727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H8F33NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZZOADKMRLOIHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -818.948 1000 -983.957 1000 - -NAME: PFSM-N_EtFSAA; C21H8F35NO4S -PRECURSORMZ: 1033.954241167 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H8F35NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GRVVVRSRFWVCMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -868.945 1000 -1033.954 1000 - -NAME: PFSM-N_EtFSAA; C22H8F37NO4S -PRECURSORMZ: 1083.951047607 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H8F37NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLZPKMYDUVNEAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -918.941 1000 -1083.951 1000 - -NAME: PFSM-N_EtFSAA; C23H8F39NO4S -PRECURSORMZ: 1133.947854047 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H8F39NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZOKCLZWXDYAQRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -968.938 1000 -1133.948 1000 - -NAME: PFSM-N_EtFSAA; C24H8F41NO4S -PRECURSORMZ: 1183.944660487 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H8F41NO4S -SMILES: O=C(O)CN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYWOEXWNUYFEHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_EtFSAA -Num Peaks: 4 -82.961 1000 -168.989 1000 -1018.935 1000 -1183.945 1000 - -NAME: PFCA-unsaturated; C5HF7O2 -PRECURSORMZ: 224.9792018 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF7O2 -SMILES: O=C(O)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: SYUGMRBPIZCCOR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 4 -118.993 1000 -168.989 1000 -180.989 1000 -224.979 1000 - -NAME: PFCA-unsaturated; C6HF9O2 -PRECURSORMZ: 274.97600824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF9O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: ILMHCBGSBAFMEB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 4 -118.993 1000 -168.989 1000 -230.986 1000 -274.976 1000 - -NAME: PFCA-unsaturated; C7HF11O2 -PRECURSORMZ: 324.97281468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF11O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: OWYRHSVOUOREDC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 5 -118.993 1000 -168.989 1000 -280.983 1000 -280.983 1000 -324.973 1000 - -NAME: PFCA-unsaturated; C8HF13O2 -PRECURSORMZ: 374.96962112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF13O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: XYMRWKRMOPCUGK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -330.98 1000 -374.97 1000 - -NAME: PFCA-unsaturated; C9HF15O2 -PRECURSORMZ: 424.96642756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF15O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: VAZOKPJSDFICQA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -380.977 1000 -424.966 1000 - -NAME: PFCA-unsaturated; C10HF17O2 -PRECURSORMZ: 474.963234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF17O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: GNNQRDNYXJTRPX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -430.973 1000 -474.963 1000 - -NAME: PFCA-unsaturated; C11HF19O2 -PRECURSORMZ: 524.96004044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF19O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: UEYLQBDKJLWZKD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -480.97 1000 -524.96 1000 - -NAME: PFCA-unsaturated; C12HF21O2 -PRECURSORMZ: 574.95684688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF21O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: MCHLBDXHQKEQNO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -530.967 1000 -574.957 1000 - -NAME: PFCA-unsaturated; C13HF23O2 -PRECURSORMZ: 624.95365332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF23O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: JJPKQRDXKCTMCN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -580.964 1000 -624.954 1000 - -NAME: PFCA-unsaturated; C14HF25O2 -PRECURSORMZ: 674.95045976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF25O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: MOLOFTDDZKJMNR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -630.961 1000 -674.95 1000 - -NAME: PFCA-unsaturated; C15HF27O2 -PRECURSORMZ: 724.9472662 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF27O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: WVMOXRBXEVZKNE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -680.957 1000 -724.947 1000 - -NAME: PFCA-unsaturated; C16HF29O2 -PRECURSORMZ: 774.94407264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF29O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: NFNOCJOBRKRHRV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -730.954 1000 -774.944 1000 - -NAME: PFCA-unsaturated; C17HF31O2 -PRECURSORMZ: 824.94087908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF31O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: XIIFQMSZFVSMRF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -780.951 1000 -824.941 1000 - -NAME: PFCA-unsaturated; C18HF33O2 -PRECURSORMZ: 874.93768552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF33O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: KQBZGQFQSMPFBW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -830.948 1000 -874.938 1000 - -NAME: PFCA-unsaturated; C19HF35O2 -PRECURSORMZ: 924.93449196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF35O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QVIRKLNZVPFRGD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -880.945 1000 -924.935 1000 - -NAME: PFCA-unsaturated; C20HF37O2 -PRECURSORMZ: 974.9312984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF37O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: RPMSQEXQYNRMPY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -930.941 1000 -974.931 1000 - -NAME: PFCA-unsaturated; C21HF39O2 -PRECURSORMZ: 1024.92810484 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF39O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: NOGXRRSBRMVNQY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -980.938 1000 -1024.928 1000 - -NAME: PFCA-unsaturated; C22HF41O2 -PRECURSORMZ: 1074.92491128 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF41O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: YRNQTSLQBHVKEZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -1030.935 1000 -1074.925 1000 - -NAME: PFCA-unsaturated; C23HF43O2 -PRECURSORMZ: 1124.92171772 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF43O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: RUIKDRCTHOUBLH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -1080.932 1000 -1124.922 1000 - -NAME: PFCA-unsaturated; C24HF45O2 -PRECURSORMZ: 1174.91852416 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF45O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F -INCHIKEY: MTACAJWMZCDWPE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-unsaturated -Num Peaks: 6 -118.993 1000 -168.989 1000 -280.983 1000 -330.98 1000 -1130.929 1000 -1174.919 1000 - -NAME: PFSM-N_MeFSAA; C4H6F3NO4S -PRECURSORMZ: 219.989688057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F3NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)F -INCHIKEY: YHAYRKGGBCCPEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -68.996 1000 -82.961 1000 -168.989 1000 -177.979 1000 -218.986 1000 -219.99 1000 - -NAME: PFSM-N_MeFSAA; C5H6F5NO4S -PRECURSORMZ: 269.986494497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H6F5NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: FXKAFEFAPQFHKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -118.993 1000 -168.989 1000 -218.986 1000 -227.976 1000 -269.986 1000 - -NAME: PFSM-N_MeFSAA; C6H6F7NO4S -PRECURSORMZ: 319.983300937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F7NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXQNEIFHTSUFRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -168.989 1000 -218.986 1000 -277.973 1000 -319.983 1000 - -NAME: PFSM-N_MeFSAA; C7H6F9NO4S -PRECURSORMZ: 369.980107377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H6F9NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKGBGOQHXBAKKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -218.986 1000 -327.97 1000 -369.98 1000 - -NAME: PFSM-N_MeFSAA; C8H6F11NO4S -PRECURSORMZ: 419.976913817 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H6F11NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCJKVWPGABCQGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -268.983 1000 -377.966 1000 -419.977 1000 - -NAME: PFSM-N_MeFSAA; C9H6F13NO4S -PRECURSORMZ: 469.973720257 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H6F13NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YGKAWLSSJSOXNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -318.98 1000 -427.963 1000 -469.974 1000 - -NAME: PFSM-N_MeFSAA; C10H6F15NO4S -PRECURSORMZ: 519.970526697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H6F15NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LPJOBWYEYHXLOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -368.977 1000 -477.96 1000 -519.971 1000 - -NAME: 2-(N-Methylperfluorooctanesulfonamido)acetic acid -PRECURSORMZ: 569.967333137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H6F17NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNDHIRFIMVNHBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 181.9545852 -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -418.973 1000 -527.957 1000 -569.967 1000 - -NAME: PFSM-N_MeFSAA; C12H6F19NO4S -PRECURSORMZ: 619.964139577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H6F19NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWYNBPGKWRUYSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -468.97 1000 -577.954 1000 -619.964 1000 - -NAME: PFSM-N_MeFSAA; C13H6F21NO4S -PRECURSORMZ: 669.960946017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H6F21NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YMUUIGFOSCRZFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -518.967 1000 -627.95 1000 -669.961 1000 - -NAME: PFSM-N_MeFSAA; C14H6F23NO4S -PRECURSORMZ: 719.957752457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H6F23NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQVRFVXHDHXACO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -568.964 1000 -677.947 1000 -719.958 1000 - -NAME: PFSM-N_MeFSAA; C15H6F25NO4S -PRECURSORMZ: 769.954558897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H6F25NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGPKKKKGXGUWFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -618.961 1000 -727.944 1000 -769.955 1000 - -NAME: PFSM-N_MeFSAA; C16H6F27NO4S -PRECURSORMZ: 819.951365337 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H6F27NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWBSZXAYQAUPHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -668.957 1000 -777.941 1000 -819.951 1000 - -NAME: PFSM-N_MeFSAA; C17H6F29NO4S -PRECURSORMZ: 869.948171777 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H6F29NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWQYTIZLVIIZLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -718.954 1000 -827.938 1000 -869.948 1000 - -NAME: PFSM-N_MeFSAA; C18H6F31NO4S -PRECURSORMZ: 919.944978217 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H6F31NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RYVCEXFTPGIZMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -768.951 1000 -877.934 1000 -919.945 1000 - -NAME: PFSM-N_MeFSAA; C19H6F33NO4S -PRECURSORMZ: 969.941784657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H6F33NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLOJBQYYCONRCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -818.948 1000 -927.931 1000 -969.942 1000 - -NAME: PFSM-N_MeFSAA; C20H6F35NO4S -PRECURSORMZ: 1019.938591097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H6F35NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBENCBUTBGMHMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -868.945 1000 -977.928 1000 -1019.939 1000 - -NAME: PFSM-N_MeFSAA; C21H6F37NO4S -PRECURSORMZ: 1069.935397537 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H6F37NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AUCUAYWQTWFZPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -918.941 1000 -1027.925 1000 -1069.935 1000 - -NAME: PFSM-N_MeFSAA; C22H6F39NO4S -PRECURSORMZ: 1119.932203977 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H6F39NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYMKAPSPRPCQHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -968.938 1000 -1077.922 1000 -1119.932 1000 - -NAME: PFSM-N_MeFSAA; C23H6F41NO4S -PRECURSORMZ: 1169.929010417 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H6F41NO4S -SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJEUJRLZFSOUOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-N_MeFSAA -Num Peaks: 6 -82.961 1000 -168.989 1000 -218.986 1000 -1018.935 1000 -1127.918 1000 -1169.929 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C3H6F3NO2S -PRECURSORMZ: 175.999858797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H6F3NO2S -SMILES: O=S(=O)(NCC)C(F)(F)F -INCHIKEY: ADQRHLTXZPZLHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 5 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -176 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C4H6F5NO2S -PRECURSORMZ: 225.996665237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F5NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)F -INCHIKEY: KXJBWHWYJPNGSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -225.997 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C5H6F7NO2S -PRECURSORMZ: 275.993471677 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H6F7NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLXKUKZPBUXBRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -275.993 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C6H6F9NO2S -PRECURSORMZ: 325.990278117 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F9NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SSTPSALUCQWOOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -325.99 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C7H6F11NO2S -PRECURSORMZ: 375.987084557 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H6F11NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUIVGYDYVAXAHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -375.987 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C8H6F13NO2S -PRECURSORMZ: 425.983890997 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H6F13NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZIUMOXWDLICQQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -425.984 1000 - -NAME: 1-Heptanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro- -PRECURSORMZ: 475.980697437 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H6F15NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMOMXEHEPXLIAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -475.981 1000 - -NAME: N-Ethylperfluorooctanesulfonamide -PRECURSORMZ: 525.977503877 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H6F17NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCEKAJIANROZEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 175.3064163 -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -525.977 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C11H6F19NO2S -PRECURSORMZ: 575.974310317 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H6F19NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZWKMACAUDEEJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -575.974 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C12H6F21NO2S -PRECURSORMZ: 625.971116757 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H6F21NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NNOSWZHMYDYCSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -625.971 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C13H6F23NO2S -PRECURSORMZ: 675.967923197 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H6F23NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UKGZNICKBRMNHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -675.968 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C14H6F25NO2S -PRECURSORMZ: 725.964729637 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H6F25NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWJDOLYKJRIITN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -725.965 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C15H6F27NO2S -PRECURSORMZ: 775.961536077 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H6F27NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKNCJNYDJNGCLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -775.962 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C16H6F29NO2S -PRECURSORMZ: 825.958342517 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H6F29NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GNVVFIASHGVZKM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -825.958 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C17H6F31NO2S -PRECURSORMZ: 875.955148957 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H6F31NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WFQJKLNMAPGANY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -875.955 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C18H6F33NO2S -PRECURSORMZ: 925.951955397 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H6F33NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KILGLPWZVBVLRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -925.952 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C19H6F35NO2S -PRECURSORMZ: 975.948761837 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H6F35NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWVAITGEWKCSJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -975.949 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C20H6F37NO2S -PRECURSORMZ: 1025.945568277 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H6F37NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JKUKFSDEPFAZTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -1025.946 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C21H6F39NO2S -PRECURSORMZ: 1075.942374717 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H6F39NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKFPGYSAWLOQES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -1075.942 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Et; C22H6F41NO2S -PRECURSORMZ: 1125.939181157 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H6F41NO2S -SMILES: O=S(=O)(NCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUVKVQSHSLWSIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Et -Num Peaks: 6 -64.97 1000 -118.993 1000 -126.003 1000 -168.989 1000 -218.986 1000 -1125.939 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C2H4F3NO2S -PRECURSORMZ: 161.984208727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2H4F3NO2S -SMILES: O=S(=O)(NC)C(F)(F)F -INCHIKEY: IJOCNCZJDBTBIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 3 -64.97 1000 -111.987 1000 -161.984 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C3H4F5NO2S -PRECURSORMZ: 211.981015167 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H4F5NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)F -INCHIKEY: GCXWOVOUQXPQGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 4 -64.97 1000 -111.987 1000 -168.989 1000 -211.981 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C4H4F7NO2S -PRECURSORMZ: 261.977821607 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H4F7NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BVYZEFGWAUUMDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -261.978 1000 - -NAME: 1-Butanesulfonamide, 1,1,2,2,3,3,4,4,4-nonafluoro-N-methyl- -PRECURSORMZ: 311.974628047 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H4F9NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GFZPUWKGPNHWHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -311.975 1000 - -NAME: 1-Pentanesulfonamide, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-N-methyl- -PRECURSORMZ: 361.971434487 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H4F11NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKKNDZBSSSAGIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -361.971 1000 - -NAME: 1-Hexanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-methyl- -PRECURSORMZ: 411.968240927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H4F13NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HPPDPHZGXWMRHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -411.968 1000 - -NAME: 1-Heptanesulfonamide, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-N-methyl- -PRECURSORMZ: 461.965047367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H4F15NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDHCALLFPWZTPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -461.965 1000 - -NAME: N-Methylperfluorooctanesulfonamide -PRECURSORMZ: 511.961853807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H4F17NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRMWNTGHXHOWBT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -511.962 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C10H4F19NO2S -PRECURSORMZ: 561.958660247 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H4F19NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJFPHSXVPLEBIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -561.959 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C11H4F21NO2S -PRECURSORMZ: 611.955466687 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H4F21NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYBGRXUELWRNSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -611.955 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C12H4F23NO2S -PRECURSORMZ: 661.952273127 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H4F23NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTYJZYCWZAWPFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -661.952 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C13H4F25NO2S -PRECURSORMZ: 711.949079567 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H4F25NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQFWIXJUMNDNQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -711.949 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C14H4F27NO2S -PRECURSORMZ: 761.945886007 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H4F27NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUSLVQNXLQDQCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -761.946 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C15H4F29NO2S -PRECURSORMZ: 811.942692447 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H4F29NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHBPMWRRBNRWAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -811.943 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C16H4F31NO2S -PRECURSORMZ: 861.939498887 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H4F31NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTDXEONKQJDMSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -861.94 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C17H4F33NO2S -PRECURSORMZ: 911.936305327 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H4F33NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBTPITLTWGDVKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -911.936 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C18H4F35NO2S -PRECURSORMZ: 961.933111767 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H4F35NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FCZZGEGNKZCXDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -961.933 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C19H4F37NO2S -PRECURSORMZ: 1011.929918207 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H4F37NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TTZJGTVXGRBXGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -1011.93 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C20H4F39NO2S -PRECURSORMZ: 1061.926724647 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H4F39NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GCHWLCHQMRURQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -1061.927 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide_Me; C21H4F41NO2S -PRECURSORMZ: 1111.923531087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H4F41NO2S -SMILES: O=S(=O)(NC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDXRJJVOVKCYPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide_Me -Num Peaks: 5 -64.97 1000 -111.987 1000 -168.989 1000 -218.986 1000 -1111.924 1000 - -NAME: FT-OH; C3H5F3O -PRECURSORMZ: 113.02197443 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H5F3O -SMILES: FC(F)(F)CCO -INCHIKEY: HDBGBTNNPRCVND-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -51.995 1000 -53.003 1000 -61.997 1000 -73.01 1000 -113.022 1000 - -NAME: 2:2 fluorotelomer alcohol -PRECURSORMZ: 163.01878087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H5F5O -SMILES: FC(F)(F)C(F)(F)CCO -INCHIKEY: JPMHUDBOKDBBLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -82.994 1000 -103 1000 -111.994 1000 -123.006 1000 -163.019 1000 - -NAME: 3:2 Fluorotelomer alcohol -PRECURSORMZ: 213.01558731 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H5F7O -SMILES: FC(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: ROTSWXZIBBJEPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -132.991 1000 -152.997 1000 -161.991 1000 -173.003 1000 -213.016 1000 - -NAME: 4:2 Fluorotelomer alcohol -PRECURSORMZ: 263.01239375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H5F9O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: JCMNMOBHVPONLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -182.987 1000 -202.994 1000 -211.988 1000 -223 1000 -263.012 1000 - -NAME: 5:2 Fluorotelomer alcohol -PRECURSORMZ: 313.00920019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H5F11O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: NPOAVCPGPRUNOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -232.984 1000 -252.991 1000 -261.985 1000 -272.997 1000 -313.009 1000 - -NAME: 6:2 Fluorotelomer alcohol -PRECURSORMZ: 363.00600663 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H5F13O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: GRJRKPMIRMSBNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 155.9256412 -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -282.981 1000 -302.987 1000 -311.981 1000 -322.994 1000 -363.006 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-Pentadecafluorononan-1-ol -PRECURSORMZ: 413.00281307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H5F15O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: WOBDSRMWHWAQFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -332.978 1000 -352.984 1000 -361.978 1000 -372.99 1000 -413.003 1000 - -NAME: 8:2 Fluorotelomer alcohol -PRECURSORMZ: 462.99961951 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H5F17O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: JJUBFBTUBACDHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 173.3148405 -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -382.975 1000 -402.981 1000 -411.975 1000 -422.987 1000 -463 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Nonadecafluoroundecan-1-ol -PRECURSORMZ: 512.99642595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H5F19O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: HHWOBBVYBVGMFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -432.972 1000 -452.978 1000 -461.972 1000 -472.984 1000 -512.996 1000 - -NAME: 10:2 Fluorotelomer alcohol -PRECURSORMZ: 562.99323239 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H5F21O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: FLXYIZWPNQYPIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -482.968 1000 -502.975 1000 -511.969 1000 -522.981 1000 -562.993 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Tricosafluorotridecan-1-ol -PRECURSORMZ: 612.99003883 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H5F23O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: IGLKFKBLLGNRCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -532.965 1000 -552.971 1000 -561.965 1000 -572.978 1000 -612.99 1000 - -NAME: 2-(Perfluorododecyl)ethanol -PRECURSORMZ: 662.98684527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H5F25O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: QBBJBWKVSJWYQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -582.962 1000 -602.968 1000 -611.962 1000 -622.974 1000 -662.987 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-Heptacosafluoropentadecan-1-ol -PRECURSORMZ: 712.98365171 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H5F27O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: VQXBYKPWJNOTLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -632.959 1000 -652.965 1000 -661.959 1000 -672.971 1000 -712.984 1000 - -NAME: 2-(Perfluorotetradecyl)ethan-1-ol -PRECURSORMZ: 762.98045815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H5F29O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: ZDUOTHMDVYXZBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -682.956 1000 -702.962 1000 -711.956 1000 -722.968 1000 -762.98 1000 - -NAME: FT-OH; C17H5F31O -PRECURSORMZ: 812.97726459 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H5F31O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: HGAACFXFMWRRFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -732.952 1000 -752.959 1000 -761.953 1000 -772.965 1000 -812.977 1000 - -NAME: 1,1,2,2-Tetrahydroperfluoro-1-octadecanol -PRECURSORMZ: 862.97407103 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H5F33O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: UYSGWTCETIRUHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -782.949 1000 -802.955 1000 -811.949 1000 -822.962 1000 -862.974 1000 - -NAME: FT-OH; C19H5F35O -PRECURSORMZ: 912.97087747 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H5F35O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: MYSZJHGOXPIEFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -832.946 1000 -852.952 1000 -861.946 1000 -872.958 1000 -912.971 1000 - -NAME: 18:2 Fluorotelomer alcohol -PRECURSORMZ: 962.96768391 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H5F37O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: FDCQNVKWWMNRQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -882.943 1000 -902.949 1000 -911.943 1000 -922.955 1000 -962.968 1000 - -NAME: FT-OH; C21H5F39O -PRECURSORMZ: 1012.96449035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H5F39O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: YYLRJIKIPRQYLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -932.94 1000 -952.946 1000 -961.94 1000 -972.952 1000 -1012.964 1000 - -NAME: FT-OH; C22H5F41O -PRECURSORMZ: 1062.96129679 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H5F41O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO -INCHIKEY: DOJRZVBBFSISJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-OH -Num Peaks: 6 -49.997 1000 -982.936 1000 -1002.943 1000 -1011.937 1000 -1022.949 1000 -1062.961 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C2H4F2O4S -PRECURSORMZ: 160.972560765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2H4F2O4S -SMILES: O=S(=O)(O)OCC(F)F -INCHIKEY: LAGMPONGXCPPKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 3 -79.957 1000 -96.96 1000 -160.973 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C4H6F4O4S -PRECURSORMZ: 224.985017275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F4O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)F -INCHIKEY: JHRQSXIEKLLCPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -224.985 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C6H8F6O4S -PRECURSORMZ: 288.997473785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H8F6O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: FHLZBZHHJOUHOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -288.997 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C8H10F8O4S -PRECURSORMZ: 353.009930295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H10F8O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: QKCQAPSOAOIYPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -353.01 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C10H12F10O4S -PRECURSORMZ: 417.022386805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H12F10O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: FZLFLWRBHJMMPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -417.022 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C12H14F12O4S -PRECURSORMZ: 481.034843315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H14F12O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: ATFQDEZSAWAXDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -481.035 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C14H16F14O4S -PRECURSORMZ: 545.047299825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H16F14O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: BRBYSIGVLNMKKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -545.047 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C16H18F16O4S -PRECURSORMZ: 609.059756335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H18F16O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: LDCNDYYENAKDPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -609.06 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C18H20F18O4S -PRECURSORMZ: 673.072212845 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H20F18O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: SFOQIXUKJYZQPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -673.072 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C20H22F20O4S -PRECURSORMZ: 737.084669355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H22F20O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: HERKDOKJXLQVMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -737.085 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C22H24F22O4S -PRECURSORMZ: 801.097125865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H24F22O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: LUEROHSEKIHTPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -801.097 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C24H26F24O4S -PRECURSORMZ: 865.109582375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H26F24O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: NVCDQSGOXUUOPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -865.11 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C26H28F26O4S -PRECURSORMZ: 929.122038885 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H28F26O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: JWRUJOMBRROIDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -929.122 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C28H30F28O4S -PRECURSORMZ: 993.134495395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H30F28O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: YYMWVMLGOIFUBG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -993.135 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C30H32F30O4S -PRECURSORMZ: 1057.146951905 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H32F30O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: GMQHAEKSMXECIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1057.147 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C32H34F32O4S -PRECURSORMZ: 1121.159408415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H34F32O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: YDTHIHUCYBZLGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1121.159 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C34H36F34O4S -PRECURSORMZ: 1185.171864925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H36F34O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: XLAIEUYIKLKYBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1185.172 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C36H38F36O4S -PRECURSORMZ: 1249.184321435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H38F36O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: UTMHSSMAWLTMTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1249.184 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C38H40F38O4S -PRECURSORMZ: 1313.196777945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H40F38O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: RHIDXJVEKJCTCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1313.197 1000 - -NAME: OPFC-perfluoroalkyl_sulfate; C40H42F40O4S -PRECURSORMZ: 1377.209234455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H42F40O4S -SMILES: O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: JULHZKANSIHQQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: OPFC-perfluoroalkyl_sulfate -Num Peaks: 6 -79.957 1000 -96.96 1000 -184.973 1000 -204.979 1000 -224.985 1000 -1377.209 1000 - -NAME: PFCA-Cl; C2HClF2O2 -PRECURSORMZ: 128.95603842 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HClF2O2 -SMILES: O=C(O)C(F)(F)Cl -INCHIKEY: OAWAZQITIZDJRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 4 -34.969 1000 -62.989 1000 -118.993 1000 -128.956 1000 - -NAME: 3-Chloro-2,2,3,3-tetrafluoropropanoic acid -PRECURSORMZ: 178.95284486 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HClF4O2 -SMILES: O=C(O)C(F)(F)C(F)(F)Cl -INCHIKEY: XJRMCFMZGRJXEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 4 -34.969 1000 -62.989 1000 -118.993 1000 -178.953 1000 - -NAME: PFCA-Cl; C4HClF6O2 -PRECURSORMZ: 228.9496513 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HClF6O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HVNWAQQVKSBURV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -228.95 1000 - -NAME: 5-Chloro-perfluoropentanoic acid -PRECURSORMZ: 278.94645774 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF8O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VQKMJXAMQVPHHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -278.946 1000 - -NAME: 6-Chloro-perfluorohexanoic acid -PRECURSORMZ: 328.94326418 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF10O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZDHGZQAAGQRUQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -328.943 1000 - -NAME: 7-Chloro-perfluoroheptanoic acid -PRECURSORMZ: 378.94007062 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF12O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WMFYUMIVMKSLSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -378.94 1000 - -NAME: 8-Chloroperfluorooctanoic acid -PRECURSORMZ: 428.93687706 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF14O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FUSBVOVTUYPKLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -428.937 1000 - -NAME: 9-Chloro-perfluorononanoic acid -PRECURSORMZ: 478.9336835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF16O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QDGYPYFSHOUVLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 5 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -478.934 1000 - -NAME: 10-Chloro-perfluorodecanoic acid -PRECURSORMZ: 528.93048994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF18O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MYZWFVHLWUGKHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -528.93 1000 - -NAME: 11-Chloro-Perfluoroundecanoic acid -PRECURSORMZ: 578.92729638 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF20O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ACWJDDIKDCUGLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -578.927 1000 - -NAME: 12-Cl-Perfluorododecanoic acid -PRECURSORMZ: 628.92410282 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF22O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DIRFOJTVNYDFBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -628.924 1000 - -NAME: PFCA-Cl; C13HClF24O2 -PRECURSORMZ: 678.92090926 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF24O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OIDYQZMTSBTBBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -678.921 1000 - -NAME: PFCA-Cl; C14HClF26O2 -PRECURSORMZ: 728.9177157 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF26O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CHLPJPFPFIAASS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -728.918 1000 - -NAME: PFCA-Cl; C15HClF28O2 -PRECURSORMZ: 778.91452214 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF28O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FVTOTDTZTLIFQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -778.915 1000 - -NAME: PFCA-Cl; C16HClF30O2 -PRECURSORMZ: 828.91132858 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF30O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VUDFCIUOEGIPQM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -828.911 1000 - -NAME: PFCA-Cl; C17HClF32O2 -PRECURSORMZ: 878.90813502 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF32O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MDTUNLAVMRZGDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -878.908 1000 - -NAME: PFCA-Cl; C18HClF34O2 -PRECURSORMZ: 928.90494146 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF34O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SDKALIAMPZTMBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -928.905 1000 - -NAME: PFCA-Cl; C19HClF36O2 -PRECURSORMZ: 978.9017479 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF36O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UPAXEWRBPQCPEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -978.902 1000 - -NAME: PFCA-Cl; C20HClF38O2 -PRECURSORMZ: 1028.89855434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF38O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NHINHTFTNXYMIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -1028.899 1000 - -NAME: PFCA-Cl; C21HClF40O2 -PRECURSORMZ: 1078.89536078 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF40O2 -SMILES: O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: IEYRZZFZVNOOBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-Cl -Num Peaks: 6 -34.969 1000 -62.989 1000 -118.993 1000 -218.986 1000 -484.941 1000 -1078.895 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; CHF3O -PRECURSORMZ: 84.99067429 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CHF3O -SMILES: FC(F)(F)O -INCHIKEY: WZCZNEGTXVXAAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -84.991 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C2HF5O -PRECURSORMZ: 134.98748073 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF5O -SMILES: FC(F)(F)C(F)(F)O -INCHIKEY: NNZZMYIWZFZLHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -134.987 1000 - -NAME: Perfluoropropanol -PRECURSORMZ: 184.98428717 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF7O -SMILES: FC(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: WBXAHKZHOCTGLP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -184.984 1000 - -NAME: Perfluorobutanol -PRECURSORMZ: 234.98109361 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF9O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: QXJCOPITNGTALI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -234.981 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C5HF11O -PRECURSORMZ: 284.97790005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: IRTFYNWQADJCSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -284.978 1000 - -NAME: Tridecafluorohexan-1-ol -PRECURSORMZ: 334.97470649 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: ZXEIKCCCHZUUIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -334.975 1000 - -NAME: Pentadecafluoroheptan-1-ol -PRECURSORMZ: 384.97151293 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: XCWMATKNFUWXCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -384.972 1000 - -NAME: Heptadecafluorooctan-1-ol -PRECURSORMZ: 434.96831937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: UQDUPHDELLQMOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -434.968 1000 - -NAME: Nonadecafluorononan-1-ol -PRECURSORMZ: 484.96512581 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: BJQAZYVRQDZLHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -484.965 1000 - -NAME: Perfluoro-1-decanol -PRECURSORMZ: 534.96193225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: FFLPBDJSZVOFJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -534.962 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C11HF23O -PRECURSORMZ: 584.95873869 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: IUSUUFXQWCUXGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -584.959 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C12HF25O -PRECURSORMZ: 634.95554513 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: VBPICPXOWJWCFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -634.956 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C13HF27O -PRECURSORMZ: 684.95235157 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: WPIIDIAYUIGVSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -684.952 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C14HF29O -PRECURSORMZ: 734.94915801 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: TXMPTAHATHTQKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -734.949 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C15HF31O -PRECURSORMZ: 784.94596445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: BALBRVMTTIFFIX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -784.946 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C16HF33O -PRECURSORMZ: 834.94277089 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: AEQBWJNIDIBATI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -834.943 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C17HF35O -PRECURSORMZ: 884.93957733 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: NWBSLMRTSNIALQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -884.94 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C18HF37O -PRECURSORMZ: 934.93638377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: ODMUWIUYCSNYQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -934.936 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C19HF39O -PRECURSORMZ: 984.93319021 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: SPYWUYBONNEZRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -984.933 1000 - -NAME: PFOH-perfluoroalkyl_alcohol; C20HF41O -PRECURSORMZ: 1034.92999665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O -SMILES: FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)O -INCHIKEY: HDIIRZBQWLNJIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-perfluoroalkyl_alcohol -Num Peaks: 2 -68.996 1000 -1034.93 1000 - -NAME: PFSA-carbonyl; C2HF3O4S -PRECURSORMZ: 176.94748888 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF3O4S -SMILES: O=C(F)C(F)(F)S(=O)(=O)O -INCHIKEY: XIRCBKKMJNJNDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 6 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -176.947 1000 - -NAME: PFSA-carbonyl; C3HF5O4S -PRECURSORMZ: 226.94429532 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF5O4S -SMILES: O=C(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: OSTWRIGOSUFEBT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 8 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -226.944 1000 - -NAME: PFSA-carbonyl; C4HF7O4S -PRECURSORMZ: 276.94110176 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: LFJTYWKMKDHSSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 10 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -276.941 1000 - -NAME: PFSA-carbonyl; C5HF9O4S -PRECURSORMZ: 326.9379082 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: BIBWLIFHZGCURQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 12 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -326.938 1000 - -NAME: PFSA-carbonyl; C6HF11O4S -PRECURSORMZ: 376.93471464 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: PROSKKGJMJHHFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 13 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -376.935 1000 - -NAME: PFSA-carbonyl; C7HF13O4S -PRECURSORMZ: 426.93152108 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: ZQCCUBIDGJANLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -426.932 1000 - -NAME: PFSA-carbonyl; C8HF15O4S -PRECURSORMZ: 476.92832752 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: NNJJATPQUWCCTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -476.928 1000 - -NAME: PFSA-carbonyl; C9HF17O4S -PRECURSORMZ: 526.92513396 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: FRTQGKCQPPSKJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -526.925 1000 - -NAME: PFSA-carbonyl; C10HF19O4S -PRECURSORMZ: 576.9219404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: NKJIPFATBYXESQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -576.922 1000 - -NAME: PFSA-carbonyl; C11HF21O4S -PRECURSORMZ: 626.91874684 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: YYCPPFLRMDNGMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -626.919 1000 - -NAME: PFSA-carbonyl; C12HF23O4S -PRECURSORMZ: 676.91555328 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: WFSQHJBCZCWIAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -676.916 1000 - -NAME: PFSA-carbonyl; C13HF25O4S -PRECURSORMZ: 726.91235972 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: PEXNVGDCMMCTGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -726.912 1000 - -NAME: PFSA-carbonyl; C14HF27O4S -PRECURSORMZ: 776.90916616 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: IFUHYCWRGCGCNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -776.909 1000 - -NAME: PFSA-carbonyl; C15HF29O4S -PRECURSORMZ: 826.9059726 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: MRGUDUDVAUFZGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -826.906 1000 - -NAME: PFSA-carbonyl; C16HF31O4S -PRECURSORMZ: 876.90277904 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: ORGREQSGXYBKSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -876.903 1000 - -NAME: PFSA-carbonyl; C17HF33O4S -PRECURSORMZ: 926.89958548 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: QGAVZYRUUKWLLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -926.9 1000 - -NAME: PFSA-carbonyl; C18HF35O4S -PRECURSORMZ: 976.89639192 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: SHYRNQZYPACNNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -976.896 1000 - -NAME: PFSA-carbonyl; C19HF37O4S -PRECURSORMZ: 1026.89319836 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: DBQKIYSKGKWOKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -1026.893 1000 - -NAME: PFSA-carbonyl; C20HF39O4S -PRECURSORMZ: 1076.8900048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: WAJDYMDJFKQRAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -1076.89 1000 - -NAME: PFSA-carbonyl; C21HF41O4S -PRECURSORMZ: 1126.88681124 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O4S -SMILES: O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O -INCHIKEY: UUXXRIGGYHOCEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-carbonyl -Num Peaks: 14 -79.957 1000 -98.956 1000 -129.954 1000 -130.993 1000 -146.987 1000 -180.989 1000 -196.984 1000 -230.986 1000 -260.946 1000 -296.978 1000 -310.943 1000 -330.98 1000 -410.937 1000 -1126.887 1000 - -NAME: PFSM-alcohol; C3H6F3NO3S -PRECURSORMZ: 191.994773427 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H6F3NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)F -INCHIKEY: ALZPKDUBPSBRMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -191.995 1000 - -NAME: PFSM-alcohol; C4H6F5NO3S -PRECURSORMZ: 241.991579867 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F5NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)F -INCHIKEY: DXDNJIFWNYYWMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -241.992 1000 - -NAME: PFSM-alcohol; C5H6F7NO3S -PRECURSORMZ: 291.988386307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H6F7NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VZNMWWFYPBHICQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -291.988 1000 - -NAME: 1,1,2,2,3,3,4,4,4-nonafluoro-N-(2-hydroxyethyl)-1-Butanesulfonamide -PRECURSORMZ: 341.985192747 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F9NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ASJXVGSUYQIIBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -341.985 1000 - -NAME: PFSM-alcohol; C7H6F11NO3S -PRECURSORMZ: 391.981999187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H6F11NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLSOMCPWHPIDNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -391.982 1000 - -NAME: PFSM-alcohol; C8H6F13NO3S -PRECURSORMZ: 441.978805627 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H6F13NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FYLNQBRDGGUBGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -441.979 1000 - -NAME: PFSM-alcohol; C9H6F15NO3S -PRECURSORMZ: 491.975612067 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H6F15NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJJUSVBJKZXMCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -491.976 1000 - -NAME: Perfluorooctanesulfonamido ethanol -PRECURSORMZ: 541.972418507 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H6F17NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AZJIYAIYELWMPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -541.972 1000 - -NAME: PFSM-alcohol; C11H6F19NO3S -PRECURSORMZ: 591.969224947 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H6F19NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMVYGIWZNFSDNC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -591.969 1000 - -NAME: PFSM-alcohol; C12H6F21NO3S -PRECURSORMZ: 641.966031387 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H6F21NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDJNSGSNXVDRJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -641.966 1000 - -NAME: PFSM-alcohol; C13H6F23NO3S -PRECURSORMZ: 691.962837827 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H6F23NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HDIXCIXEFLBPAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -691.963 1000 - -NAME: PFSM-alcohol; C14H6F25NO3S -PRECURSORMZ: 741.959644267 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H6F25NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBEYADUAVFRWFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -741.96 1000 - -NAME: PFSM-alcohol; C15H6F27NO3S -PRECURSORMZ: 791.956450707 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H6F27NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLFYMPIJXOYTTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -791.956 1000 - -NAME: PFSM-alcohol; C16H6F29NO3S -PRECURSORMZ: 841.953257147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H6F29NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMGRFWMDPCVKNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -841.953 1000 - -NAME: PFSM-alcohol; C17H6F31NO3S -PRECURSORMZ: 891.950063587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H6F31NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YGMSAQGSVOTJOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -891.95 1000 - -NAME: PFSM-alcohol; C18H6F33NO3S -PRECURSORMZ: 941.946870027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H6F33NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMJWADRYAKYGMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -941.947 1000 - -NAME: PFSM-alcohol; C19H6F35NO3S -PRECURSORMZ: 991.943676467 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H6F35NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCVLCZUXSWAWAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -991.944 1000 - -NAME: PFSM-alcohol; C20H6F37NO3S -PRECURSORMZ: 1041.940482907 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H6F37NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGXLKZAGHBCFQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -1041.94 1000 - -NAME: PFSM-alcohol; C21H6F39NO3S -PRECURSORMZ: 1091.937289347 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H6F39NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHZZVBZJXRWXLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -1091.937 1000 - -NAME: PFSM-alcohol; C22H6F41NO3S -PRECURSORMZ: 1141.934095787 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H6F41NO3S -SMILES: O=S(=O)(NCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NEPGEEQEZUYJFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-alcohol -Num Peaks: 7 -63.962 1000 -64.97 1000 -91.981 1000 -118.993 1000 -121.992 1000 -168.989 1000 -1141.934 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; CH2F3NO2S -PRECURSORMZ: 147.968558657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CH2F3NO2S -SMILES: O=S(=O)(N)C(F)(F)F -INCHIKEY: KAKQVSNHTBLJCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 3 -63.962 1000 -77.966 1000 -147.969 1000 - -NAME: Ethanesulfonamide, 1,1,2,2,2-pentafluoro- -PRECURSORMZ: 197.965365097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2H2F5NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)F -INCHIKEY: QDUKVMNUAQTMQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -197.965 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C3H2F7NO2S -PRECURSORMZ: 247.962171537 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H2F7NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQKBJSUFBIZAKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -247.962 1000 - -NAME: Perfluorobutylsulfonamide -PRECURSORMZ: 297.958977977 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F9NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUVKFLJWBHVMHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -297.959 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C5H2F11NO2S -PRECURSORMZ: 347.955784417 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F11NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTCODRNGNIXYDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -347.956 1000 - -NAME: Perfluorohexanesulfonamide -PRECURSORMZ: 397.952590857 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F13NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WDZLGCSJJWEQJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -397.953 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C7H2F15NO2S -PRECURSORMZ: 447.949397297 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F15NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYBNLNNCZHCXAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -447.949 1000 - -NAME: Perfluorooctanesulfonamide -PRECURSORMZ: 497.946203737 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F17NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RRRXPPIDPYTNJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 155.9622861 -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -497.946 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C9H2F19NO2S -PRECURSORMZ: 547.943010177 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F19NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJMAVQNOYGJJES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -547.943 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C10H2F21NO2S -PRECURSORMZ: 597.939816617 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F21NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUXIIBHHAPNFCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -597.94 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C11H2F23NO2S -PRECURSORMZ: 647.936623057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F23NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDQDJVNQPNRZPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -647.937 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C12H2F25NO2S -PRECURSORMZ: 697.933429497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F25NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQHSDHPLISGVJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -697.933 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C13H2F27NO2S -PRECURSORMZ: 747.930235937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F27NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XFRJXRLMSSZALI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -747.93 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C14H2F29NO2S -PRECURSORMZ: 797.927042377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F29NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IDWKAOWHXHBGAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -797.927 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C15H2F31NO2S -PRECURSORMZ: 847.923848817 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F31NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJYSCRRUAOIGBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -847.924 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C16H2F33NO2S -PRECURSORMZ: 897.920655257 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F33NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WPSUVIWPMVDEKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -897.921 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C17H2F35NO2S -PRECURSORMZ: 947.917461697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F35NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYOILXCSFKDUHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -947.917 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C18H2F37NO2S -PRECURSORMZ: 997.914268137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F37NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LXYKTMPZXRVZLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -997.914 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C19H2F39NO2S -PRECURSORMZ: 1047.911074577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F39NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJBQSCPKTZCIIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -1047.911 1000 - -NAME: PFSM-perfluoroalkyl_sulfonamide; C20H2F41NO2S -PRECURSORMZ: 1097.907881017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F41NO2S -SMILES: O=S(=O)(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIJYOORCMHHHJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-perfluoroalkyl_sulfonamide -Num Peaks: 4 -63.962 1000 -77.966 1000 -168.989 1000 -1097.908 1000 - -NAME: PFSM-sulfonic_acid; C4H8F3NO5S2 -PRECURSORMZ: 269.972323457 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H8F3NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)F -INCHIKEY: BMBAOWBRTLODLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 2 -77.966 1000 -269.972 1000 - -NAME: PFSM-sulfonic_acid; C5H8F5NO5S2 -PRECURSORMZ: 319.969129897 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H8F5NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: RNRXXRAIQNUKCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 2 -77.966 1000 -319.969 1000 - -NAME: PFSM-sulfonic_acid; C6H8F7NO5S2 -PRECURSORMZ: 369.965936337 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H8F7NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXWMYPLKYQPDCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 2 -77.966 1000 -369.966 1000 - -NAME: PFSM-sulfonic_acid; C7H8F9NO5S2 -PRECURSORMZ: 419.962742777 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H8F9NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNGHFDKTDSVOEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -419.963 1000 - -NAME: PFSM-sulfonic_acid; C8H8F11NO5S2 -PRECURSORMZ: 469.959549217 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H8F11NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KPWCWLRLXJLHTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -469.96 1000 - -NAME: PFSM-sulfonic_acid; C9H8F13NO5S2 -PRECURSORMZ: 519.956355657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H8F13NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IFYYQLFVVGOIPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -519.956 1000 - -NAME: PFSM-sulfonic_acid; C10H8F15NO5S2 -PRECURSORMZ: 569.953162097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H8F15NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTSBDMNGWDOEAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -569.953 1000 - -NAME: PFSM-sulfonic_acid; C11H8F17NO5S2 -PRECURSORMZ: 619.949968537 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H8F17NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTCMYMUHUBWOPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -619.95 1000 - -NAME: PFSM-sulfonic_acid; C12H8F19NO5S2 -PRECURSORMZ: 669.946774977 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H8F19NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IAVYXGSYGLIDSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -669.947 1000 - -NAME: PFSM-sulfonic_acid; C13H8F21NO5S2 -PRECURSORMZ: 719.943581417 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H8F21NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOAZVGJVVRJLGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -719.944 1000 - -NAME: PFSM-sulfonic_acid; C14H8F23NO5S2 -PRECURSORMZ: 769.940387857 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H8F23NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XLAXXVYFLAMVPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -769.94 1000 - -NAME: PFSM-sulfonic_acid; C15H8F25NO5S2 -PRECURSORMZ: 819.937194297 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H8F25NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVPCEWZTWAMYPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -819.937 1000 - -NAME: PFSM-sulfonic_acid; C16H8F27NO5S2 -PRECURSORMZ: 869.934000737 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H8F27NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LFAGUOFODBUBPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -869.934 1000 - -NAME: PFSM-sulfonic_acid; C17H8F29NO5S2 -PRECURSORMZ: 919.930807177 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H8F29NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LFMXYUIKRDNAAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -919.931 1000 - -NAME: PFSM-sulfonic_acid; C18H8F31NO5S2 -PRECURSORMZ: 969.927613617 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H8F31NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DVSVQBLXFDXSMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -969.928 1000 - -NAME: PFSM-sulfonic_acid; C19H8F33NO5S2 -PRECURSORMZ: 1019.924420057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H8F33NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRMZKENEGYBJHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -1019.924 1000 - -NAME: PFSM-sulfonic_acid; C20H8F35NO5S2 -PRECURSORMZ: 1069.921226497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H8F35NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOYMGUCEGFMWRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -1069.921 1000 - -NAME: PFSM-sulfonic_acid; C21H8F37NO5S2 -PRECURSORMZ: 1119.918032937 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H8F37NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDMLMYUBNDVVHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -1119.918 1000 - -NAME: PFSM-sulfonic_acid; C22H8F39NO5S2 -PRECURSORMZ: 1169.914839377 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H8F39NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTKYBBCXNXOVHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -1169.915 1000 - -NAME: PFSM-sulfonic_acid; C23H8F41NO5S2 -PRECURSORMZ: 1219.911645817 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H8F41NO5S2 -SMILES: O=S(=O)(O)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YNCWMMHYDZDFHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-sulfonic_acid -Num Peaks: 3 -77.966 1000 -397.953 1000 -1219.912 1000 - -NAME: FT-PFCA; C3H3F3O2 -PRECURSORMZ: 127.00123899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H3F3O2 -SMILES: O=C(O)CC(F)(F)F -INCHIKEY: KSNKQSPJFRQSEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 3 -42.999 1000 -62.989 1000 -127.001 1000 - -NAME: FT-PFCA; C4H3F5O2 -PRECURSORMZ: 176.99804543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H3F5O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)F -INCHIKEY: UVLNQGHDUGHTGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 3 -62.989 1000 -92.996 1000 -176.998 1000 - -NAME: 3,3,4,4,5,5,5-Heptafluoropentanoic acid -PRECURSORMZ: 226.99485187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H3F7O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLAGAXIWWHZGCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 3 -62.989 1000 -142.993 1000 -226.995 1000 - -NAME: FT-PFCA; C6H3F9O2 -PRECURSORMZ: 276.99165831 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H3F9O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMNVMTIBUIRJHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -192.989 1000 -242.986 1000 -276.992 1000 - -NAME: 5:2 Fluorotelomer carboxylic acid -PRECURSORMZ: 326.98846475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H3F11O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDHKNZMUAYFSHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -242.986 1000 -326.988 1000 - -NAME: 2-Perfluorohexyl ethanoic acid -PRECURSORMZ: 376.98527119 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H3F13O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRWIIEJPCFNNCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -292.983 1000 -376.985 1000 - -NAME: (Perfluoroheptyl)ethanoic acid -PRECURSORMZ: 426.98207763 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H3F15O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSEQBIVQCARAMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -342.98 1000 -426.982 1000 - -NAME: 2-Perfluorooctyl ethanoic acid -PRECURSORMZ: 476.97888407 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H3F17O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTBXSCIWOVSSGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -392.977 1000 -476.979 1000 - -NAME: FT-PFCA; C11H3F19O2 -PRECURSORMZ: 526.97569051 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H3F19O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HIVKFEZPOKLBMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -442.973 1000 -526.976 1000 - -NAME: 2-Perfluorodecyl ethanoic acid -PRECURSORMZ: 576.97249695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H3F21O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IKHNVATUHWDNGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -492.97 1000 -576.972 1000 - -NAME: FT-PFCA; C13H3F23O2 -PRECURSORMZ: 626.96930339 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H3F23O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLWBNHUBSITGAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -542.967 1000 -626.969 1000 - -NAME: FT-PFCA; C14H3F25O2 -PRECURSORMZ: 676.96610983 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H3F25O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DHZIKHSVLXMVQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -592.964 1000 -676.966 1000 - -NAME: FT-PFCA; C15H3F27O2 -PRECURSORMZ: 726.96291627 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H3F27O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HPGZJVHJJKWFCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -642.961 1000 -726.963 1000 - -NAME: FT-PFCA; C16H3F29O2 -PRECURSORMZ: 776.95972271 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H3F29O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQKHSIMQZYNYHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -692.957 1000 -776.96 1000 - -NAME: FT-PFCA; C17H3F31O2 -PRECURSORMZ: 826.95652915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H3F31O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTUAQKOCXOQTSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -742.954 1000 -826.957 1000 - -NAME: FT-PFCA; C18H3F33O2 -PRECURSORMZ: 876.95333559 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H3F33O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NGSDHVWJKGDJKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -792.951 1000 -876.953 1000 - -NAME: FT-PFCA; C19H3F35O2 -PRECURSORMZ: 926.95014203 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H3F35O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BQOGGLPYFZAXBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -842.948 1000 -926.95 1000 - -NAME: FT-PFCA; C20H3F37O2 -PRECURSORMZ: 976.94694847 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H3F37O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEEWRFVVFDBPFN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -892.945 1000 -976.947 1000 - -NAME: FT-PFCA; C21H3F39O2 -PRECURSORMZ: 1026.94375491 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H3F39O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSDGHLXEQNNTLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -942.941 1000 -1026.944 1000 - -NAME: FT-PFCA; C22H3F41O2 -PRECURSORMZ: 1076.94056135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H3F41O2 -SMILES: O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWLWMLITAICCND-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFCA -Num Peaks: 4 -62.989 1000 -242.986 1000 -992.938 1000 -1076.941 1000 - -NAME: PFAP-diPAP; C2HF6O4P -PRECURSORMZ: 232.94438984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HF6O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)F -INCHIKEY: KUDOWPKHZOGSHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -232.944 1000 - -NAME: PFAP-diPAP; C3HF8O4P -PRECURSORMZ: 282.94119628 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF8O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)F -INCHIKEY: HCYGYMMNHJKUKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -282.941 1000 - -NAME: PFAP-diPAP; C4HF10O4P -PRECURSORMZ: 332.93800272 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF10O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJLWRXZHQHRZCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -332.938 1000 - -NAME: PFAP-diPAP; C5HF12O4P -PRECURSORMZ: 382.93480916 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF12O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KRSVKTBIVVGUDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -382.935 1000 - -NAME: PFAP-diPAP; C6HF14O4P -PRECURSORMZ: 432.9316156 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF14O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GLRRFGGXOYCCJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -432.932 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCBVDFKLBGTDTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAZLWLNUCOIHRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AFUZHTUAKFGKDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLEGKSQHVAFIHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VIRLQZJWCGPNMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPTILNKUEQVHMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIXNOPQVHBRUKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BEGDTRNQMZFZQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZOUKHHPYVMGJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJBXWUOTGWMQNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVRFEILNCFFMHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWWQKOHVGHSRRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILVABBSOBSYCIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWHMPKVIJPYJFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMTVKWDFVLWLRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAIBSDWOYWTGCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHRLGGBPBMFOHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEPNMEJNPHXRRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLOALNOAVCSNBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBMAFYCIOFWEOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCTPSVLCHSRUNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSFIEUHRRXWJSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOYMHOIOGWVLIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUTWUQTVINENBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOUIVPYGXPWTNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCYWAZGYPZZYIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHDSNGHYJZXEGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYHSJSHOYVSCMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QGOYCKDRNJYLDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C3HF8O4P -PRECURSORMZ: 282.94119628 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF8O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)F -INCHIKEY: HCYGYMMNHJKUKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -282.941 1000 - -NAME: PFAP-diPAP; C4HF10O4P -PRECURSORMZ: 332.93800272 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF10O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F -INCHIKEY: KOWUGQHZFIJVCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -332.938 1000 - -NAME: PFAP-diPAP; C5HF12O4P -PRECURSORMZ: 382.93480916 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF12O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DHJQVPCCQQCWAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -382.935 1000 - -NAME: PFAP-diPAP; C6HF14O4P -PRECURSORMZ: 432.9316156 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF14O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YDKFIUNSBPWCDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -432.932 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BOFGHYUGWXMSIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZJRFWLPLNREGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYXGVOBEXXMGOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSOLEWPNLWXZSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPTCCZXDTXCEJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRCHXRZBDBYUMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKFOVTLFQPJXTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNPGIUZAADICSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJUGEIZSRIKNNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUTGBVDZZHSTSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWVHTESVVVUTJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPORRYZUHJZCRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJORPCVRRFOVLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BORYAXNNJHMCQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYVVWOZJOXNQFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMPMARSPBRKJPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UENXVNZELHDRBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXWIHHFCRHCOLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNDRMNDDACXFRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXAFBTGOAJNCLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNVHUHOUNNLPBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KAHZOAIHWIPKMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FNZSJHHGKRMQRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEUVDOWTAAEXMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMZAQZVSSCRKRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFQDPKWVNTYPIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LCJALMVGWMJGDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QOVOBXCEXPPTHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTYUCAVCFHQONU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPFRLNHJQTWKBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C4HF10O4P -PRECURSORMZ: 332.93800272 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF10O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJLWRXZHQHRZCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -332.938 1000 - -NAME: PFAP-diPAP; C5HF12O4P -PRECURSORMZ: 382.93480916 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF12O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DHJQVPCCQQCWAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -382.935 1000 - -NAME: PFAP-diPAP; C6HF14O4P -PRECURSORMZ: 432.9316156 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF14O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJCGVVJQYVRBER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -432.932 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OAIQCBNNQLDRKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWWXTNCLBRRLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZPZEDAMBJZUIN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYKPNQNDTLQVTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIFSNYSXJYVFAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WXAHTONDDBQIRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMGSPKIJHFEHTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GBWQPBPYRCVOQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEJCFZCMNMTQGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYAPLICVBIZENJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHQQLTAXDWKQRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FVHLXMDEXWWPCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILSRLOHHLINMDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBEBBTXZFIXGGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCCRYOAEQQYHJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYCFGVQKEHNWIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KENCXGOVUJPCKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMHUOZRLMFTHKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLPPSAUBFYWABB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YRCAWSDLAYZSKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUJHZPNFRAOCGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VNPMZXAZBYSICT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYCKJHDJZIEQGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEZHAJJNFJOESJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YWSRMWDTQXSRCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXBNBMQXNOGRAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZRVXKUBPMIOYJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKVGVPAWFSJXGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHOJTKQQYGVWIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVRDXUDUSYHMRP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHSGVTHKDOOWMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C5HF12O4P -PRECURSORMZ: 382.93480916 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF12O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KRSVKTBIVVGUDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -382.935 1000 - -NAME: PFAP-diPAP; C6HF14O4P -PRECURSORMZ: 432.9316156 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF14O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YDKFIUNSBPWCDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -432.932 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OAIQCBNNQLDRKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACJWVLIQQGFIQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXSBMZHIACAUFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLJRBZJHMZZRBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PYPWGJFDKIUDMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGVSYDCSENAYFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFPRORQZIRFQID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JABPAOZFRZKDKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RMNNNJLTJODYKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POKAGPRWSPULPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGVJEVKMKLQKJV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZOMDWMLWKFAAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGZVFHOJTJPWRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GNFURNUVWGYDQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BFELOGXDKIDRMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RWXBJRHJSRYHQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUEYOJYQFCLQCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPKMCSFTOPWFOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ONKJUACHKYHTMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNNWKRJBHBEECK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJWINCUTUNHJKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHUGQUWVPUXBQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GISWIEHTKYIPJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWDVIBKESSZGNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGXAAYLBQGYJRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFLUOUPFKOQDEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STDWSNOQPHCOGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTQQBMPXIDGGLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PPLGUAQNUIDWIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGSACDOTYYBOJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRPLKGGZMRJPPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRIVGSPZKGWZKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C6HF14O4P -PRECURSORMZ: 432.9316156 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF14O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GLRRFGGXOYCCJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -432.932 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BOFGHYUGWXMSIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWWXTNCLBRRLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXSBMZHIACAUFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZVHYBUGFBYNLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTZXUFYTKFQFLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSVHTBHKFOFQAK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFPUTNZZTGGUNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNLQLXLGPNYDBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIKPRLULLCPOBT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SIOCWPICRVUIFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IAOHKGSBAOAQKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VDUHGBIEOMYGNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOJZHVALZBDBNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLEBYWOMSMISGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IVIGRKDPFGPAJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEOOAVFWRSLAER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQQBZUAYNUEABT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLOPZYSZFRYTPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAGILERRJBNOIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPKLNCNMIRQORW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMWRAAZGCGXPCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBZKGVHDEMOJFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVGRZSROMOIIRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJDYDNGJVOLCDF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TZLPOYITOROQIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OENXMMLOYUMBCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLEIOLKRVBAJGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: URALDZWZHOCMBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXHXYNSKWBEZCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEDQRVBSKWMJQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWVHWHDJLVCZCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTBJIBBDSSCGNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXTALTIYQBTYME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C7HF16O4P -PRECURSORMZ: 482.92842204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF16O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCBVDFKLBGTDTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -482.928 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZJRFWLPLNREGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZPZEDAMBJZUIN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLJRBZJHMZZRBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTZXUFYTKFQFLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJOXOCJOJWXJMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBHHULLGFGZGIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGXDXGZHMMJIQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOOYFNJPMQGMLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIHYWZQQZVBGKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UUXYUTPILXZMQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AKYHPSOGYKCEID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLMWQJCVXGAQLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNTYXGBQKNIWSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIVRUGQDOCDCAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXAIDNVWSKEPIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBQTZYHTTDUTHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEAWCVUAASLNHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLSCJBAIPDXOHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKUDHGXDMVDEFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QFPMZMBWEBDAKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRJVGHOTMKEBEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JFNWGXREBWXFEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXCGQPVKUFZVRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DJIQXCJUDPNVOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPXJMBVZILXWLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTCFCUJBNVISIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEJVDRZAOFGSAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPWBGQYQLVIIJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLNUTNZVOHEETK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQPIRLWOWCWYGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BGWRDDYBRSSDNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXAKHHRZNOWMQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJQIRFJAPAKFNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C8HF18O4P -PRECURSORMZ: 532.92522848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF18O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAZLWLNUCOIHRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -532.925 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYXGVOBEXXMGOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYKPNQNDTLQVTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PYPWGJFDKIUDMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSVHTBHKFOFQAK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBHHULLGFGZGIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BEBRTOOITQIUSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AESCLYCBBNAHNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTUOQZZOAYKLDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCOYWJGHWJALKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JVTSGQFKAIQRSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEVYSSCZBWIRLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AOQOLDZSKQBIGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQEKKLZHBCUYFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMMTZDXCQOOROK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUNZAPOESAQIGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPPVRMVHGQJCKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POFBLMCTSBGSQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOVXZIAIMFFRAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BNYWUWOIXDQSGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSYBPUQWZWQHAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LPXMPHABFNCZFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCLRZKHSANHVBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CYBNMKYKNZEXHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHUGWCTUGHMCBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DWUKUGWGIBPWKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNUVJUIZFAIDHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLFVNTTVSMJRRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSMSIJYBYYSJRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FELQGEBGUMMFJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFAVDMWIWMTPRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VZJALKXRHIICQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVKBMZYBUDZDQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEGJGTRNIJLZNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C9HF20O4P -PRECURSORMZ: 582.92203492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF20O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AFUZHTUAKFGKDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -582.922 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSOLEWPNLWXZSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIFSNYSXJYVFAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGVSYDCSENAYFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFPUTNZZTGGUNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGXDXGZHMMJIQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AESCLYCBBNAHNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FZYOVXRWSPUFOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLPKCSAFVHDFCX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWBLOZIYBBFFHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORMRIYJXQBESAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRYMHJMZMWUADH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJGJSXDXUQXSGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NRWIBXCRKIEJHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJOURIGLPSSTMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOVMNSJVZIFDHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTOJTQHQPBIBRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWMBGCSMZMIJHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPWDBTWVNMOEBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQOVHHCUNBHRHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQGGMHKHTOKLJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KPXUVLZAHWOLMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLPGOUXMQZEFCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORVYRHIXZTYEKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTKRYOWNFKXNDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJCLJWKUSNMHQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXNZQIBXTKBUSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFAQTZDHHBSRQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBDPTCKDOLRFJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VOEMBLJCMSAMGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZZVGZSQWKZUFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIMDOFPZFKMKLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNPLQTRRLXMNCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTNZWFMHUCRARQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C10HF22O4P -PRECURSORMZ: 632.91884136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF22O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLEGKSQHVAFIHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -632.919 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPTCCZXDTXCEJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WXAHTONDDBQIRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFPRORQZIRFQID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNLQLXLGPNYDBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOOYFNJPMQGMLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTUOQZZOAYKLDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLPKCSAFVHDFCX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCDZYIDYDDBKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQZBEIJXRGLPNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRRZQUJXZWTBEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RVCHEYHWWXXAFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GYJBMOFMUZEVHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYFKGNUEPWWLHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXERNYVQARWKBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHXSEEKXFKLJST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZATICQZLXOVZCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQWIYJFJKQYLPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYHIGFCKWFHXBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBOHTBYJHAAAKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKIHEVCKZIDOBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUHOUNSXBYGWIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OFBBHJZZLYINER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUDRXEWPOKCRNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PASPEAFPYYXZMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHGGBVBHZHRXCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHOWCOISMISTCB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMMNGNNBINBHKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FWXZDXYHNUKIBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEVATRINZFEJAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIPMUQYDJDFPQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTZQSYHWBJGWLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKBHYBOIXODAPK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGGHBNNLHFZBMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C11HF24O4P -PRECURSORMZ: 682.9156478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF24O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VIRLQZJWCGPNMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -682.916 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRCHXRZBDBYUMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMGSPKIJHFEHTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JABPAOZFRZKDKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIKPRLULLCPOBT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIHYWZQQZVBGKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCOYWJGHWJALKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWBLOZIYBBFFHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQZBEIJXRGLPNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMBMTWDVIJJQRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKIFVEKKTSVYHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBUWMVYRBLMGDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKODCRCZHHTVBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWSLJIQKGHBPOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILAPZFCYAZAZQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKLOHNRWXLLOEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JADGYBYDGLGSTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBFZCJHFUSGCRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKRUTFBPFCQVNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JWRBUMPQQYRSMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGZJGUJBMDDNAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBPPVUGVBPEYBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCAMKNLYAHOTGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VARKAWVKOJMGQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQPCDRPWSXROPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHEKHNHCBLTWCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGFHEMTWCRKJNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUUZISYASLNUDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEJDWXLEXASNFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAYXFNRWJGXULA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVOZWYJYTAINQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJDFWYUUIRZHEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKKMOTKGUYQYPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKNCZUHUEOVQEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C12HF26O4P -PRECURSORMZ: 732.91245424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF26O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPTILNKUEQVHMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -732.912 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKFOVTLFQPJXTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GBWQPBPYRCVOQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RMNNNJLTJODYKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SIOCWPICRVUIFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UUXYUTPILXZMQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JVTSGQFKAIQRSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORMRIYJXQBESAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRRZQUJXZWTBEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKIFVEKKTSVYHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLAYGAGZTVCXQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RQXXBPLRWKTNIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDSFJLQMYWMUPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMHQBHJSEOLKNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFKMBZRLRUEGHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOGAJFQHTNEPNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLJLZCOLALNQNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPKMQFOJUYWOMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMWZTBSYMZSEHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYNJPRSSGRSUJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBIDSBIKTJEYSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQBMXBYBGLEWAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KISNKKPTIBTRJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYCGGUZLRJYDEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GOARSPVTLNUOMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANBKMGLSXPMXBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWCAMIQBINJUFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CRIZQKBQMHKPAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOIATNACGYTEEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOTRGJZQUZVPLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODALACOHJMXEMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSZLZNBDTPKIAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEBVTCNEJZQFDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMSVJWAKPLZVFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C13HF28O4P -PRECURSORMZ: 782.90926068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF28O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIXNOPQVHBRUKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -782.909 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNPGIUZAADICSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEJCFZCMNMTQGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POKAGPRWSPULPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IAOHKGSBAOAQKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AKYHPSOGYKCEID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEVYSSCZBWIRLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRYMHJMZMWUADH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RVCHEYHWWXXAFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBUWMVYRBLMGDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RQXXBPLRWKTNIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVXPUVUVEPDUEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCLPNCHDBGQZQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYTWXXPIXAYVMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTGFIIBYRUXFMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GZZURVVVGPLVJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYGFQGJKIDDTQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHQWFUIXDBORCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BVRHTPHDUHODOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZNIYNNWEMTNIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVBZSCMTSHJKKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DHLWVQPUJGOOHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UASMCESQEFHZTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTOPAULBEOZZNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SARFQFBNQXAUCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKMVCNJQZGURJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMELDQBVWQHZPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REFJYYHGTZKXBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXVJNHUETHNRRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLAKUSXUDYLMGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QRDRPENNHZHRQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTZULRIZUVGRIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SDQSYVDDPLKSHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NRCXHYNABZAHKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C14HF30O4P -PRECURSORMZ: 832.90606712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF30O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BEGDTRNQMZFZQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -832.906 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJUGEIZSRIKNNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYAPLICVBIZENJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGVJEVKMKLQKJV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VDUHGBIEOMYGNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLMWQJCVXGAQLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AOQOLDZSKQBIGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJGJSXDXUQXSGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GYJBMOFMUZEVHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKODCRCZHHTVBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDSFJLQMYWMUPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCLPNCHDBGQZQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CSNOKUBVEVPCLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDTYYNSVCQZJQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YATIQOSIDGQLCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATFPIXONBBUEAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSOFZVMGGVURFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZWJJJMSABYOCIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RFLCBGCZAVQYLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACTOVLNDQBJECD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZEFLUPTBMOZIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEFYSDCRYPQGJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AATCVHLNUDFSIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUZJEQLXRURRCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FMCWUUZNDLKVNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKSUVYPLXXJMHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWBGKBZETLVFOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHNBWLINTDCPMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSIZAFWCFKNSOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYNXHACUSUBXER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNBSENWMFMDWKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRIRYMNVOMQTES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUMPNTWPDMQGEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPAOOMWYTSZXPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C15HF32O4P -PRECURSORMZ: 882.90287356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF32O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZOUKHHPYVMGJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -882.903 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUTGBVDZZHSTSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHQQLTAXDWKQRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZOMDWMLWKFAAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOJZHVALZBDBNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNTYXGBQKNIWSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQEKKLZHBCUYFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NRWIBXCRKIEJHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYFKGNUEPWWLHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWSLJIQKGHBPOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMHQBHJSEOLKNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYTWXXPIXAYVMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDTYYNSVCQZJQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMDWQSJOTLLNTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GRDFENGIVWOQMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEMGUCNHEJEGFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JAMOOAPIHBYYRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNOOUOWHFFENSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FZODKRAXWOCRHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVPPRSNBMBFQEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: USFWRWXRSVQAFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGHHTIPBCFPYCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPYIQXLMURLSLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNMUMPHKYOJXMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKJQKLKLRAKMEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBSGCUSGMCWHCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTYKYWHQCCMCAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IGRGIPUOTCVMMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUSJWAWRONZVQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHGUZLNMEGYQLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQBOEPJMHVINIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FAUHAZALUSLUTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJSXAXUQJKUCBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZCGIGYPRMZRSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C16HF34O4P -PRECURSORMZ: 932.89968 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF34O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJBXWUOTGWMQNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -932.9 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWVHTESVVVUTJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FVHLXMDEXWWPCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGZVFHOJTJPWRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLEBYWOMSMISGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIVRUGQDOCDCAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMMTZDXCQOOROK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJOURIGLPSSTMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXERNYVQARWKBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILAPZFCYAZAZQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFKMBZRLRUEGHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTGFIIBYRUXFMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YATIQOSIDGQLCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GRDFENGIVWOQMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JTXRIGSJTPCNMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPCMIUNCVWJXKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGZMPFPNIBJQCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTOTUIVOPIDBMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MABXJLOZCDRVEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABZRFBPOHKNSLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAJAMSDXHWWJLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQXFDBHBEQHZMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJRAXYRQYKPTOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMDOLCBSDYZZGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AUGWKRFFBNDXAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QSKRNMHTGKEYMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INMPNHPIHFBLGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLAAMSVMQYRALZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LKNANELYWNELFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZVUVUNQZGYOHTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SHFNXLVTTVYNHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGENEFGZMBNXRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MASGZUHTBTVVRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHKUVNYRXXIYNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C17HF36O4P -PRECURSORMZ: 982.89648644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF36O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVRFEILNCFFMHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -982.896 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPORRYZUHJZCRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILSRLOHHLINMDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GNFURNUVWGYDQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IVIGRKDPFGPAJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXAIDNVWSKEPIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUNZAPOESAQIGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOVMNSJVZIFDHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHXSEEKXFKLJST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKLOHNRWXLLOEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOGAJFQHTNEPNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GZZURVVVGPLVJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATFPIXONBBUEAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEMGUCNHEJEGFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPCMIUNCVWJXKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGRITENGXOQHMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUJZWTMRFRXJLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIMVXAKTCVDBDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXYDNVNGXLHGPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQQYTIKEAZNETP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQKDDNUPSWPWPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXNVIJSPIJVFPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSVYGYNSQSACQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXINCWBUCYLVHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTWAKEQUJGPEQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PITAVHYFHUWFRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFCNWKGYRKKYBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZIQRHFWKDZVNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQWXWDPFDFRXEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYOJBMVWGPUPAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIKUAQFCLBBOQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXOQZNZNAYWPQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VBUHLZARLSDUEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUDDXIMXJRBPDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C18HF38O4P -PRECURSORMZ: 1032.89329288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF38O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWWQKOHVGHSRRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1032.893 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJORPCVRRFOVLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBEBBTXZFIXGGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BFELOGXDKIDRMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEOOAVFWRSLAER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBQTZYHTTDUTHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPPVRMVHGQJCKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTOJTQHQPBIBRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZATICQZLXOVZCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JADGYBYDGLGSTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLJLZCOLALNQNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYGFQGJKIDDTQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSOFZVMGGVURFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JAMOOAPIHBYYRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGZMPFPNIBJQCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUJZWTMRFRXJLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ONGCAZGHFVUUDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGBHVGAMAFOXDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEQPOGSNGIFUSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKAYJWKBSCASKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQHMTYRMASHKQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCZRZIOKPZKASN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DWSXHYHGWPPPDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIWDQBFINDCAQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RADXUQRPXDSYIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPIFHHONNSRZOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUNGDHZXHRDWIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTIZVEVBTXIXCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IVZIIPRMYGEELP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BBICIEQKVIDGPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHYAHYKSSOPOKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YIHFDOOXLUOHLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWXKKPZOLLYGHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLPWXTSSRYIMBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C19HF40O4P -PRECURSORMZ: 1082.89009932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF40O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ILVABBSOBSYCIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1082.89 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BORYAXNNJHMCQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCCRYOAEQQYHJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RWXBJRHJSRYHQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQQBZUAYNUEABT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEAWCVUAASLNHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POFBLMCTSBGSQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWMBGCSMZMIJHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQWIYJFJKQYLPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBFZCJHFUSGCRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPKMQFOJUYWOMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHQWFUIXDBORCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZWJJJMSABYOCIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNOOUOWHFFENSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTOTUIVOPIDBMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIMVXAKTCVDBDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGBHVGAMAFOXDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPFQDMDYBWZTJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXHVVLZKKQIRHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNGWHYBFSPOWNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMQIJPDKYRBRJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPUHNHBZBREJKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEJZDENZVCARRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKPUWFFWTGVUBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEBHIGIPSLTVEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWEWEXPLYNIDKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBZYLPPTVUKJIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWSTWDMZHMWAJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKKIDDXYFNEYRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBKXFYAPIRGEAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VOLRYQPVWRFHMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEDZZTIRZXVLAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SESADKWWOLMUPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICGQJSWCCHYPRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C20HF42O4P -PRECURSORMZ: 1132.88690576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF42O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWHMPKVIJPYJFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1132.887 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYVVWOZJOXNQFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYCFGVQKEHNWIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUEYOJYQFCLQCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLOPZYSZFRYTPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLSCJBAIPDXOHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOVXZIAIMFFRAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPWDBTWVNMOEBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYHIGFCKWFHXBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKRUTFBPFCQVNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMWZTBSYMZSEHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BVRHTPHDUHODOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RFLCBGCZAVQYLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FZODKRAXWOCRHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MABXJLOZCDRVEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXYDNVNGXLHGPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEQPOGSNGIFUSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXHVVLZKKQIRHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTBSEDWUUPWELB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BNYGDGSZGPURRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTJYOFIBKMKQEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHUDYLKXUYNNNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAOWGTHTKVDCHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNJGQMKBQNYIQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUKOHHOJTWKMDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYDDYICDPAYFMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBSQRTAURPOELI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYJIAJVMKBPLAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JISTWOHMMDZAEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XOTYNPNMIZQUDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXVVHXWGWPDIFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAOAFKIWUHUJSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXPGIALCAHCKEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGGQVGSFWCSIAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C21HF44O4P -PRECURSORMZ: 1182.8837122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF44O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMTVKWDFVLWLRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1182.884 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMPMARSPBRKJPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KENCXGOVUJPCKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPKMCSFTOPWFOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAGILERRJBNOIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKUDHGXDMVDEFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BNYWUWOIXDQSGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQOVHHCUNBHRHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBOHTBYJHAAAKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JWRBUMPQQYRSMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYNJPRSSGRSUJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZNIYNNWEMTNIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACTOVLNDQBJECD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVPPRSNBMBFQEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABZRFBPOHKNSLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQQYTIKEAZNETP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKAYJWKBSCASKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNGWHYBFSPOWNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BNYGDGSZGPURRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEJVHHFTHFYMNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZWSVPLQDZNCLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQGGABOSBZTGJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHXVKYZAWDWDON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SDVSKKQBGBVTED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTQGMQFOZRCKTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBUXINLKOLXIEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJASPYFHBYQWAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHIVQEIRSAOZTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PALIWKFYNZBHKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ITIPBMYJSBOPKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUPQACNNLPOUNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NARQBMHPUNFTNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AVZKFPMSFKAHLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWNICYNRJHYSIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C22HF46O4P -PRECURSORMZ: 1232.88051864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF46O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAIBSDWOYWTGCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1232.88 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UENXVNZELHDRBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMHUOZRLMFTHKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ONKJUACHKYHTMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPKLNCNMIRQORW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QFPMZMBWEBDAKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSYBPUQWZWQHAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQGGMHKHTOKLJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKIHEVCKZIDOBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGZJGUJBMDDNAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBIDSBIKTJEYSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVBZSCMTSHJKKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZEFLUPTBMOZIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: USFWRWXRSVQAFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAJAMSDXHWWJLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQKDDNUPSWPWPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQHMTYRMASHKQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMQIJPDKYRBRJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTJYOFIBKMKQEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZWSVPLQDZNCLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNDLHYNZQWBCQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRQKGBKOAWIAFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSNKWPPMQNGLGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJSNXPSEUNXKLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMAAFHBPQWIDLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDWHWYLQXXRHIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFBVXSFSRHUFDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OIEQNCOSNOHEIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQOFZFKUOPOOIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQQBNGYIJLSIRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPQWMLIKYFSJLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GUSMETLSOPRMSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBKQUQHKNAVPIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZYCSGBDFDUVQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C23HF48O4P -PRECURSORMZ: 1282.87732508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF48O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHRLGGBPBMFOHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1282.877 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXWIHHFCRHCOLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLPPSAUBFYWABB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNNWKRJBHBEECK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMWRAAZGCGXPCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRJVGHOTMKEBEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LPXMPHABFNCZFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KPXUVLZAHWOLMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUHOUNSXBYGWIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBPPVUGVBPEYBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQBMXBYBGLEWAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DHLWVQPUJGOOHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEFYSDCRYPQGJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGHHTIPBCFPYCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQXFDBHBEQHZMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXNVIJSPIJVFPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCZRZIOKPZKASN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPUHNHBZBREJKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHUDYLKXUYNNNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQGGABOSBZTGJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRQKGBKOAWIAFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYZJAPLBNNQVBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNYAPKYDKRTTLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZQXQOXAPHLPMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEKIKDQPUHGSCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEUIFNZGABPTGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOLYVMKFESNZPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNDXWTJJYKCMKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEIDFFJZYIQXDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOHYBFGXTSSQKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIOMZBPQVLXTKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMYZWQZSBPEBGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFEWFXOKZFWMID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUPQIOROCPPKAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C24HF50O4P -PRECURSORMZ: 1332.87413152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF50O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEPNMEJNPHXRRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1332.874 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNDRMNDDACXFRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YRCAWSDLAYZSKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJWINCUTUNHJKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBZKGVHDEMOJFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JFNWGXREBWXFEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCLRZKHSANHVBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLPGOUXMQZEFCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OFBBHJZZLYINER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCAMKNLYAHOTGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KISNKKPTIBTRJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UASMCESQEFHZTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AATCVHLNUDFSIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPYIQXLMURLSLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJRAXYRQYKPTOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSVYGYNSQSACQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DWSXHYHGWPPPDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEJZDENZVCARRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAOWGTHTKVDCHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHXVKYZAWDWDON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSNKWPPMQNGLGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNYAPKYDKRTTLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GRGGXSMOGIUGOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXHIJEJMELCMCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGQQZDRTYXNHCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMKFOETUTMZUBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VMCNJJNTSVXEGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZNUUEXHPXFNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZGYDGBKDGKJJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMDQZIOXOHCUQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZGGCYYFOZFTBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQMFRTTWRVKKJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEXWQQBIRDSOGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQQITWFAPSMNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C25HF52O4P -PRECURSORMZ: 1382.87093796 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF52O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLOALNOAVCSNBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1382.871 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXAFBTGOAJNCLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUJHZPNFRAOCGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHUGQUWVPUXBQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVGRZSROMOIIRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXCGQPVKUFZVRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CYBNMKYKNZEXHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORVYRHIXZTYEKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUDRXEWPOKCRNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VARKAWVKOJMGQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYCGGUZLRJYDEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTOPAULBEOZZNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUZJEQLXRURRCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNMUMPHKYOJXMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMDOLCBSDYZZGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXINCWBUCYLVHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIWDQBFINDCAQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKPUWFFWTGVUBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNJGQMKBQNYIQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SDVSKKQBGBVTED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJSNXPSEUNXKLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZQXQOXAPHLPMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXHIJEJMELCMCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INRDKVVWXHXCMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYUQRZASZLIHSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVLSJBVANMWNSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQGJBYXBMTWYHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCJDYYVTQLGPDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVKYTNLKXPIWMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTWAAFWNYVEZSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQWIBDNNIKHIDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HAVSEPBVAFKUEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OHLKOGFTTPOAMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HAGFIFMHAKECKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C26HF54O4P -PRECURSORMZ: 1432.8677444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF54O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBMAFYCIOFWEOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1432.868 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNVHUHOUNNLPBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VNPMZXAZBYSICT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GISWIEHTKYIPJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJDYDNGJVOLCDF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DJIQXCJUDPNVOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHUGWCTUGHMCBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTKRYOWNFKXNDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PASPEAFPYYXZMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQPCDRPWSXROPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GOARSPVTLNUOMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SARFQFBNQXAUCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FMCWUUZNDLKVNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKJQKLKLRAKMEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AUGWKRFFBNDXAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTWAKEQUJGPEQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RADXUQRPXDSYIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEBHIGIPSLTVEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUKOHHOJTWKMDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTQGMQFOZRCKTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMAAFHBPQWIDLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEKIKDQPUHGSCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGQQZDRTYXNHCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYUQRZASZLIHSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIUJBFJZMXPDAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYGLZIQDZFKLBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXHWDDMECHMAJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVNFZWIJTVGGGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTNGKPPDJCOZKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYKLPIVVZLOKRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CGBMQWRBQMHIFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRJDLEWENUPVCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRMNCGIECKLEGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCVNWSJKWCPAFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C27HF56O4P -PRECURSORMZ: 1482.86455084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF56O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCTPSVLCHSRUNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1482.865 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KAHZOAIHWIPKMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYCKJHDJZIEQGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWDVIBKESSZGNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TZLPOYITOROQIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPXJMBVZILXWLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DWUKUGWGIBPWKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJCLJWKUSNMHQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHGGBVBHZHRXCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHEKHNHCBLTWCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANBKMGLSXPMXBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKMVCNJQZGURJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKSUVYPLXXJMHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBSGCUSGMCWHCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QSKRNMHTGKEYMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PITAVHYFHUWFRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPIFHHONNSRZOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWEWEXPLYNIDKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYDDYICDPAYFMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBUXINLKOLXIEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDWHWYLQXXRHIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEUIFNZGABPTGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMKFOETUTMZUBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVLSJBVANMWNSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYGLZIQDZFKLBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYFFGWATXROZJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WUTDYCPCMKRMFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GITBDDZBWHLFAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVPYWTPIRQQEPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BPJMXODVWFATHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXSNUBRPOHSCSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GZPPSAQCAGLYMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYFLKQBQWJIHOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDHXOMDXVNLITF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C28HF58O4P -PRECURSORMZ: 1532.86135728 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF58O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSFIEUHRRXWJSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1532.861 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FNZSJHHGKRMQRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEZHAJJNFJOESJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGXAAYLBQGYJRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OENXMMLOYUMBCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTCFCUJBNVISIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNUVJUIZFAIDHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXNZQIBXTKBUSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHOWCOISMISTCB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGFHEMTWCRKJNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWCAMIQBINJUFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMELDQBVWQHZPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWBGKBZETLVFOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTYKYWHQCCMCAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INMPNHPIHFBLGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFCNWKGYRKKYBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUNGDHZXHRDWIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBZYLPPTVUKJIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBSQRTAURPOELI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJASPYFHBYQWAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFBVXSFSRHUFDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOLYVMKFESNZPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VMCNJJNTSVXEGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQGJBYXBMTWYHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXHWDDMECHMAJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WUTDYCPCMKRMFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTFJXSDZZBWDRP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNWMPIGEMLPFFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTESGKNMWSJNBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GIJJLBDNIWTEAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUBNJWPGOCQYTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJKIMABQMXDCIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLJNBHDEHRENBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZKVRVPKTFJRHIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C29HF60O4P -PRECURSORMZ: 1582.85816372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF60O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOYMHOIOGWVLIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1582.858 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEUVDOWTAAEXMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YWSRMWDTQXSRCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFLUOUPFKOQDEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLEIOLKRVBAJGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEJVDRZAOFGSAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLFVNTTVSMJRRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFAQTZDHHBSRQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMMNGNNBINBHKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUUZISYASLNUDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CRIZQKBQMHKPAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REFJYYHGTZKXBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHNBWLINTDCPMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IGRGIPUOTCVMMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLAAMSVMQYRALZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZIQRHFWKDZVNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTIZVEVBTXIXCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWSTWDMZHMWAJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYJIAJVMKBPLAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHIVQEIRSAOZTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OIEQNCOSNOHEIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNDXWTJJYKCMKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZNUUEXHPXFNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCJDYYVTQLGPDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVNFZWIJTVGGGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GITBDDZBWHLFAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNWMPIGEMLPFFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QHCQSNFLNBFCHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKKUZTYWDPYFSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPKJCVPAZVLSJV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIWQXMYPFMUEPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZZLQPJUTJLRSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUPWNDATMYIRLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUALTAULRMVXBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C30HF62O4P -PRECURSORMZ: 1632.85497016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF62O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUTWUQTVINENBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1632.855 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMZAQZVSSCRKRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXBNBMQXNOGRAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STDWSNOQPHCOGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: URALDZWZHOCMBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPWBGQYQLVIIJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSMSIJYBYYSJRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBDPTCKDOLRFJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FWXZDXYHNUKIBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEJDWXLEXASNFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOIATNACGYTEEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXVJNHUETHNRRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSIZAFWCFKNSOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUSJWAWRONZVQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LKNANELYWNELFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQWXWDPFDFRXEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IVZIIPRMYGEELP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKKIDDXYFNEYRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JISTWOHMMDZAEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PALIWKFYNZBHKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OQOFZFKUOPOOIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEIDFFJZYIQXDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZGYDGBKDGKJJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVKYTNLKXPIWMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTNGKPPDJCOZKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVPYWTPIRQQEPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTESGKNMWSJNBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKKUZTYWDPYFSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNBBFYUZSPSXAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POGXXJRHKNGZEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMMUXNBAEYEFEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZRJSIPGJDSXPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WHHAHAHRPPQNQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YOLIDGQBRIAULG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C31HF64O4P -PRECURSORMZ: 1682.8517766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF64O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOUIVPYGXPWTNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1682.852 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFQDPKWVNTYPIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZRVXKUBPMIOYJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTQQBMPXIDGGLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXHXYNSKWBEZCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLNUTNZVOHEETK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FELQGEBGUMMFJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VOEMBLJCMSAMGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEVATRINZFEJAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAYXFNRWJGXULA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOTRGJZQUZVPLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLAKUSXUDYLMGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYNXHACUSUBXER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHGUZLNMEGYQLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZVUVUNQZGYOHTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYOJBMVWGPUPAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BBICIEQKVIDGPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBKXFYAPIRGEAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XOTYNPNMIZQUDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ITIPBMYJSBOPKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQQBNGYIJLSIRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOHYBFGXTSSQKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMDQZIOXOHCUQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTWAAFWNYVEZSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYKLPIVVZLOKRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BPJMXODVWFATHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GIJJLBDNIWTEAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPKJCVPAZVLSJV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POGXXJRHKNGZEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMGQXAZXMCXERL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMWCZTDONNGGHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IJURXLIYWYNORW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGMKUGBVIAUVDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C64HF130O4P -PRECURSORMZ: 3332.74638912 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C64HF130O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HXELKQMACQDCOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3332.746 1000 - -NAME: PFAP-diPAP; C32HF66O4P -PRECURSORMZ: 1732.84858304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF66O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCYWAZGYPZZYIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1732.849 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LCJALMVGWMJGDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKVGVPAWFSJXGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PPLGUAQNUIDWIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEDQRVBSKWMJQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQPIRLWOWCWYGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFAVDMWIWMTPRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZZVGZSQWKZUFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIPMUQYDJDFPQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVOZWYJYTAINQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODALACOHJMXEMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QRDRPENNHZHRQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNBSENWMFMDWKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQBOEPJMHVINIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SHFNXLVTTVYNHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIKUAQFCLBBOQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHYAHYKSSOPOKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VOLRYQPVWRFHMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXVVHXWGWPDIFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUPQACNNLPOUNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPQWMLIKYFSJLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIOMZBPQVLXTKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZGGCYYFOZFTBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQWIBDNNIKHIDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CGBMQWRBQMHIFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXSNUBRPOHSCSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUBNJWPGOCQYTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIWQXMYPFMUEPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMMUXNBAEYEFEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMWCZTDONNGGHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFKDAVLGFLFKNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSIHPBBNORFGOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C64HF130O4P -PRECURSORMZ: 3332.74638912 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C64HF130O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMEOTMZDNGMTKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3332.746 1000 - -NAME: PFAP-diPAP; C65HF132O4P -PRECURSORMZ: 3382.74319556 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C65HF132O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQBRZXJXXCBXJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3382.743 1000 - -NAME: PFAP-diPAP; C33HF68O4P -PRECURSORMZ: 1782.84538948 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF68O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHDSNGHYJZXEGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1782.845 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QOVOBXCEXPPTHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHOJTKQQYGVWIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGSACDOTYYBOJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWVHWHDJLVCZCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BGWRDDYBRSSDNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VZJALKXRHIICQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIMDOFPZFKMKLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTZQSYHWBJGWLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJDFWYUUIRZHEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSZLZNBDTPKIAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTZULRIZUVGRIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRIRYMNVOMQTES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FAUHAZALUSLUTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGENEFGZMBNXRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXOQZNZNAYWPQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YIHFDOOXLUOHLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEDZZTIRZXVLAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAOAFKIWUHUJSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NARQBMHPUNFTNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GUSMETLSOPRMSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMYZWQZSBPEBGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQMFRTTWRVKKJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HAVSEPBVAFKUEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRJDLEWENUPVCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GZPPSAQCAGLYMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJKIMABQMXDCIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZZLQPJUTJLRSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZRJSIPGJDSXPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IJURXLIYWYNORW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSIHPBBNORFGOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C64HF130O4P -PRECURSORMZ: 3332.74638912 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C64HF130O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XDRPPWMIBKOMLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3332.746 1000 - -NAME: PFAP-diPAP; C65HF132O4P -PRECURSORMZ: 3382.74319556 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C65HF132O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCDZUWVRERAETG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3382.743 1000 - -NAME: PFAP-diPAP; C66HF134O4P -PRECURSORMZ: 3432.740002 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C66HF134O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDBATIJBCDYLDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3432.74 1000 - -NAME: PFAP-diPAP; C34HF70O4P -PRECURSORMZ: 1832.84219592 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF70O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYHSJSHOYVSCMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1832.842 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTYUCAVCFHQONU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVRDXUDUSYHMRP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRPLKGGZMRJPPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTBJIBBDSSCGNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXAKHHRZNOWMQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVKBMZYBUDZDQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNPLQTRRLXMNCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKBHYBOIXODAPK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKKMOTKGUYQYPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEBVTCNEJZQFDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SDQSYVDDPLKSHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUMPNTWPDMQGEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJSXAXUQJKUCBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MASGZUHTBTVVRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VBUHLZARLSDUEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWXKKPZOLLYGHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SESADKWWOLMUPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXPGIALCAHCKEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AVZKFPMSFKAHLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBKQUQHKNAVPIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFEWFXOKZFWMID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEXWQQBIRDSOGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OHLKOGFTTPOAMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRMNCGIECKLEGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYFLKQBQWJIHOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLJNBHDEHRENBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUPWNDATMYIRLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WHHAHAHRPPQNQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGMKUGBVIAUVDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C64HF130O4P -PRECURSORMZ: 3332.74638912 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C64HF130O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMEOTMZDNGMTKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3332.746 1000 - -NAME: PFAP-diPAP; C65HF132O4P -PRECURSORMZ: 3382.74319556 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C65HF132O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCDZUWVRERAETG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3382.743 1000 - -NAME: PFAP-diPAP; C66HF134O4P -PRECURSORMZ: 3432.740002 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C66HF134O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUNNRFJSLURWIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3432.74 1000 - -NAME: PFAP-diPAP; C67HF136O4P -PRECURSORMZ: 3482.73680844 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C67HF136O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVPPNRPQSQNUAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3482.737 1000 - -NAME: PFAP-diPAP; C35HF72O4P -PRECURSORMZ: 1882.83900236 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF72O4P -SMILES: O=P(O)(OC(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QGOYCKDRNJYLDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1882.839 1000 - -NAME: PFAP-diPAP; C36HF74O4P -PRECURSORMZ: 1932.8358088 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF74O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPFRLNHJQTWKBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1932.836 1000 - -NAME: PFAP-diPAP; C37HF76O4P -PRECURSORMZ: 1982.83261524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HF76O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHSGVTHKDOOWMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -1982.833 1000 - -NAME: PFAP-diPAP; C38HF78O4P -PRECURSORMZ: 2032.82942168 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HF78O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRIVGSPZKGWZKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2032.829 1000 - -NAME: PFAP-diPAP; C39HF80O4P -PRECURSORMZ: 2082.82622812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HF80O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXTALTIYQBTYME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2082.826 1000 - -NAME: PFAP-diPAP; C40HF82O4P -PRECURSORMZ: 2132.82303456 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HF82O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJQIRFJAPAKFNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2132.823 1000 - -NAME: PFAP-diPAP; C41HF84O4P -PRECURSORMZ: 2182.819841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HF84O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEGJGTRNIJLZNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2182.82 1000 - -NAME: PFAP-diPAP; C42HF86O4P -PRECURSORMZ: 2232.81664744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HF86O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTNZWFMHUCRARQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2232.817 1000 - -NAME: PFAP-diPAP; C43HF88O4P -PRECURSORMZ: 2282.81345388 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HF88O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGGHBNNLHFZBMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2282.813 1000 - -NAME: PFAP-diPAP; C44HF90O4P -PRECURSORMZ: 2332.81026032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44HF90O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKNCZUHUEOVQEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2332.81 1000 - -NAME: PFAP-diPAP; C45HF92O4P -PRECURSORMZ: 2382.80706676 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45HF92O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMSVJWAKPLZVFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2382.807 1000 - -NAME: PFAP-diPAP; C46HF94O4P -PRECURSORMZ: 2432.8038732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46HF94O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NRCXHYNABZAHKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2432.804 1000 - -NAME: PFAP-diPAP; C47HF96O4P -PRECURSORMZ: 2482.80067964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47HF96O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPAOOMWYTSZXPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2482.801 1000 - -NAME: PFAP-diPAP; C48HF98O4P -PRECURSORMZ: 2532.79748608 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48HF98O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZCGIGYPRMZRSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2532.798 1000 - -NAME: PFAP-diPAP; C49HF100O4P -PRECURSORMZ: 2582.79429252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C49HF100O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHKUVNYRXXIYNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2582.794 1000 - -NAME: PFAP-diPAP; C50HF102O4P -PRECURSORMZ: 2632.79109896 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C50HF102O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FUDDXIMXJRBPDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2632.791 1000 - -NAME: PFAP-diPAP; C51HF104O4P -PRECURSORMZ: 2682.7879054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C51HF104O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLPWXTSSRYIMBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2682.788 1000 - -NAME: PFAP-diPAP; C52HF106O4P -PRECURSORMZ: 2732.78471184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C52HF106O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICGQJSWCCHYPRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2732.785 1000 - -NAME: PFAP-diPAP; C53HF108O4P -PRECURSORMZ: 2782.78151828 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C53HF108O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGGQVGSFWCSIAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2782.781 1000 - -NAME: PFAP-diPAP; C54HF110O4P -PRECURSORMZ: 2832.77832472 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C54HF110O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWNICYNRJHYSIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2832.778 1000 - -NAME: PFAP-diPAP; C55HF112O4P -PRECURSORMZ: 2882.77513116 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C55HF112O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZYCSGBDFDUVQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2882.775 1000 - -NAME: PFAP-diPAP; C56HF114O4P -PRECURSORMZ: 2932.7719376 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C56HF114O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUPQIOROCPPKAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2932.772 1000 - -NAME: PFAP-diPAP; C57HF116O4P -PRECURSORMZ: 2982.76874404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C57HF116O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQQITWFAPSMNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -2982.769 1000 - -NAME: PFAP-diPAP; C58HF118O4P -PRECURSORMZ: 3032.76555048 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C58HF118O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HAGFIFMHAKECKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3032.766 1000 - -NAME: PFAP-diPAP; C59HF120O4P -PRECURSORMZ: 3082.76235692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C59HF120O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCVNWSJKWCPAFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3082.762 1000 - -NAME: PFAP-diPAP; C60HF122O4P -PRECURSORMZ: 3132.75916336 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C60HF122O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDHXOMDXVNLITF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3132.759 1000 - -NAME: PFAP-diPAP; C61HF124O4P -PRECURSORMZ: 3182.7559698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C61HF124O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZKVRVPKTFJRHIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3182.756 1000 - -NAME: PFAP-diPAP; C62HF126O4P -PRECURSORMZ: 3232.75277624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C62HF126O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUALTAULRMVXBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3232.753 1000 - -NAME: PFAP-diPAP; C63HF128O4P -PRECURSORMZ: 3282.74958268 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C63HF128O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YOLIDGQBRIAULG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3282.75 1000 - -NAME: PFAP-diPAP; C64HF130O4P -PRECURSORMZ: 3332.74638912 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C64HF130O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HXELKQMACQDCOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3332.746 1000 - -NAME: PFAP-diPAP; C65HF132O4P -PRECURSORMZ: 3382.74319556 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C65HF132O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQBRZXJXXCBXJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3382.743 1000 - -NAME: PFAP-diPAP; C66HF134O4P -PRECURSORMZ: 3432.740002 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C66HF134O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDBATIJBCDYLDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3432.74 1000 - -NAME: PFAP-diPAP; C67HF136O4P -PRECURSORMZ: 3482.73680844 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C67HF136O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVPPNRPQSQNUAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3482.737 1000 - -NAME: PFAP-diPAP; C68HF138O4P -PRECURSORMZ: 3532.73361488 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C68HF138O4P -SMILES: O=P(O)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FLGBYRDOPWLDPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-diPAP -Num Peaks: 2 -62.964 1000 -3532.734 1000 - -NAME: PFCA-diether_Hsubstituted; C5H2F8O4 -PRECURSORMZ: 276.975259315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F8O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)F -INCHIKEY: DLSYWTBYNQNZBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -151.99 1000 -276.975 1000 - -NAME: PFCA-diether_Hsubstituted; C6H2F10O4 -PRECURSORMZ: 326.972065755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GQDGAMQXGGEOHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -201.987 1000 -326.972 1000 - -NAME: 4,8-Dioxa-3H-perfluorononanoic acid -PRECURSORMZ: 376.968872195 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: AFDRCEOKCOUICI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -251.984 1000 -376.969 1000 - -NAME: PFCA-diether_Hsubstituted; C8H2F14O4 -PRECURSORMZ: 426.965678635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: JUOOUPNQLIVSLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -301.981 1000 -426.966 1000 - -NAME: PFCA-diether_Hsubstituted; C9H2F16O4 -PRECURSORMZ: 476.962485075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: TVQOMHOKHNTUFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -351.977 1000 -476.962 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F18O4 -PRECURSORMZ: 526.959291515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HWCSDOVVXIMUBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -401.974 1000 -526.959 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F20O4 -PRECURSORMZ: 576.956097955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: AOVHOVBXKWAFOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -451.971 1000 -576.956 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F22O4 -PRECURSORMZ: 626.952904395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: UTGAHNTXEOULDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -501.968 1000 -626.953 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F24O4 -PRECURSORMZ: 676.949710835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QCHUBWPTJRHXOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -551.965 1000 -676.95 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F26O4 -PRECURSORMZ: 726.946517275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: MPMSKXRLCVNIEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -601.961 1000 -726.947 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F28O4 -PRECURSORMZ: 776.943323715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: BKFAJTFFEUVISS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -651.958 1000 -776.943 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F30O4 -PRECURSORMZ: 826.940130155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XRXFWESNGNBSAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -701.955 1000 -826.94 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F32O4 -PRECURSORMZ: 876.936936595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PEMSVSSALGTKGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -751.952 1000 -876.937 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F34O4 -PRECURSORMZ: 926.933743035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XUFHVYLDZNFGOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -801.949 1000 -926.934 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F36O4 -PRECURSORMZ: 976.930549475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IIKPCTGCMQAFCS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -851.945 1000 -976.931 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F38O4 -PRECURSORMZ: 1026.927355915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GKSJTQLVXITVDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -901.942 1000 -1026.927 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F40O4 -PRECURSORMZ: 1076.924162355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: CKASNBHFTBUFDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -951.939 1000 -1076.924 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F42O4 -PRECURSORMZ: 1126.920968795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: BIEXODOXUJLFFP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1001.936 1000 -1126.921 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F44O4 -PRECURSORMZ: 1176.917775235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FIGLUAMNAVWMIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1051.933 1000 -1176.918 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F46O4 -PRECURSORMZ: 1226.914581675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LYHMHVBTOYQFBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1101.93 1000 -1226.915 1000 - -NAME: PFCA-diether_Hsubstituted; C6H2F11O5 -PRECURSORMZ: 361.965383605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F11O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: MXRKGOAXGIHDHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -236.98 1000 -361.965 1000 - -NAME: PFCA-diether_Hsubstituted; C7H2F13O5 -PRECURSORMZ: 411.962190045 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F13O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: MYVJNQBHJGKLPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -286.977 1000 -411.962 1000 - -NAME: PFCA-diether_Hsubstituted; C8H2F15O5 -PRECURSORMZ: 461.958996485 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F15O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: ANWJJLIPWJBGQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -336.974 1000 -461.959 1000 - -NAME: PFCA-diether_Hsubstituted; C9H2F17O5 -PRECURSORMZ: 511.955802925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F17O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: ZGXTYJJCYIEBEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -386.971 1000 -511.956 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F19O5 -PRECURSORMZ: 561.952609365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F19O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: UESSXSGRMQLWPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -436.968 1000 -561.953 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F21O5 -PRECURSORMZ: 611.949415805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F21O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: FOAZMFHDTXYINE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -486.964 1000 -611.949 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F23O5 -PRECURSORMZ: 661.946222245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F23O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: ADJIKZVCWPYFDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -536.961 1000 -661.946 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F25O5 -PRECURSORMZ: 711.943028685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F25O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: JWVDQKKAZRBBSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -586.958 1000 -711.943 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F27O5 -PRECURSORMZ: 761.939835125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F27O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: JCPWDTKYXFKOOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -636.955 1000 -761.94 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F29O5 -PRECURSORMZ: 811.936641565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F29O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: LTAOLNHEPWIFCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -686.952 1000 -811.937 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F31O5 -PRECURSORMZ: 861.933448005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F31O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: CWXDOFISFKWBGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -736.948 1000 -861.933 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F33O5 -PRECURSORMZ: 911.930254445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F33O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: DXVZHHFGGJFXHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -786.945 1000 -911.93 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F35O5 -PRECURSORMZ: 961.927060885 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F35O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: GLGQEOSDHUEVGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -836.942 1000 -961.927 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F37O5 -PRECURSORMZ: 1011.923867325 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F37O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: ICSLYUAKNMOBFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -886.939 1000 -1011.924 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F39O5 -PRECURSORMZ: 1061.920673765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F39O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: ZSMFVGCAFHJOJP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -936.936 1000 -1061.921 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F41O5 -PRECURSORMZ: 1111.917480205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F41O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: AOHUSWNLVUBIPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -986.932 1000 -1111.917 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F43O5 -PRECURSORMZ: 1161.914286645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F43O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: QWVJKVXIRCKKJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1036.929 1000 -1161.914 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F45O5 -PRECURSORMZ: 1211.911093085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F45O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: CKVJRUKXSVQZPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1086.926 1000 -1211.911 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F47O5 -PRECURSORMZ: 1261.907899525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F47O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: PPDFXTHGNFLEAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1136.923 1000 -1261.908 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F49O5 -PRECURSORMZ: 1311.904705965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F49O5 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)F -INCHIKEY: WHFRUQQEVXCVAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1186.92 1000 -1311.905 1000 - -NAME: PFCA-diether_Hsubstituted; C7H2F14O6 -PRECURSORMZ: 446.955507895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F14O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XJKCZXGUEIDKKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -321.97 1000 -446.956 1000 - -NAME: PFCA-diether_Hsubstituted; C8H2F16O6 -PRECURSORMZ: 496.952314335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F16O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KXOBPNQZCHZRCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -371.967 1000 -496.952 1000 - -NAME: PFCA-diether_Hsubstituted; C9H2F18O6 -PRECURSORMZ: 546.949120775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F18O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YTGHSDSNOFUXMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -421.964 1000 -546.949 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F20O6 -PRECURSORMZ: 596.945927215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F20O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SOUKPBVCUUGFDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -471.961 1000 -596.946 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F22O6 -PRECURSORMZ: 646.942733655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F22O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZENHGFZFRWECBG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -521.958 1000 -646.943 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F24O6 -PRECURSORMZ: 696.939540095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F24O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QMJAFEKDCNCWCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -571.955 1000 -696.94 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F26O6 -PRECURSORMZ: 746.936346535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F26O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CCDSHYLTEZVASW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -621.951 1000 -746.936 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F28O6 -PRECURSORMZ: 796.933152975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F28O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QZQDQXPVJPIRDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -671.948 1000 -796.933 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F30O6 -PRECURSORMZ: 846.929959415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F30O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VWMSAENOHWOYCB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -721.945 1000 -846.93 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F32O6 -PRECURSORMZ: 896.926765855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F32O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MXARHOORODZBMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -771.942 1000 -896.927 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F34O6 -PRECURSORMZ: 946.923572295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F34O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OHRYOJHQKMQYCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -821.939 1000 -946.924 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F36O6 -PRECURSORMZ: 996.920378735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F36O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IQQXCDQHQBXRNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -871.935 1000 -996.92 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F38O6 -PRECURSORMZ: 1046.917185175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F38O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RPDYMLZKCAYZKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -921.932 1000 -1046.917 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F40O6 -PRECURSORMZ: 1096.913991615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F40O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VKVFIRKZYKVXBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -971.929 1000 -1096.914 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F42O6 -PRECURSORMZ: 1146.910798055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F42O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QXGDVKMIVQZZFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1021.926 1000 -1146.911 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F44O6 -PRECURSORMZ: 1196.907604495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F44O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LCLCARRMEMQHHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1071.923 1000 -1196.908 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F46O6 -PRECURSORMZ: 1246.904410935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F46O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SJMRHDFWILJXJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1121.919 1000 -1246.904 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F48O6 -PRECURSORMZ: 1296.901217375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F48O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VAFMWXQSYZTNDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1171.916 1000 -1296.901 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F50O6 -PRECURSORMZ: 1346.898023815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F50O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DNOCXWHBDFWCDJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1221.913 1000 -1346.898 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F52O6 -PRECURSORMZ: 1396.894830255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F52O6 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VLWOJOCSLAWMTH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1271.91 1000 -1396.895 1000 - -NAME: PFCA-diether_Hsubstituted; C8H2F17O7 -PRECURSORMZ: 531.945632185 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F17O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OAEHTSYUGIITMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -406.961 1000 -531.946 1000 - -NAME: PFCA-diether_Hsubstituted; C9H2F19O7 -PRECURSORMZ: 581.942438625 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F19O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ISQJELHYCHWTPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -456.957 1000 -581.942 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F21O7 -PRECURSORMZ: 631.939245065 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F21O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FKAMLBWBHMMJCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -506.954 1000 -631.939 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F23O7 -PRECURSORMZ: 681.936051505 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F23O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RPJDKEGTERZFNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -556.951 1000 -681.936 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F25O7 -PRECURSORMZ: 731.932857945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F25O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QYORFFBEZFXIJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -606.948 1000 -731.933 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F27O7 -PRECURSORMZ: 781.929664385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F27O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PGQDLKPXKPZSQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -656.945 1000 -781.93 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F29O7 -PRECURSORMZ: 831.926470825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F29O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HRZOVLIMQOEIAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -706.941 1000 -831.926 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F31O7 -PRECURSORMZ: 881.923277265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F31O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UJVUWHXEIKQWRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -756.938 1000 -881.923 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F33O7 -PRECURSORMZ: 931.920083705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F33O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XVYQTIJXNWGVNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -806.935 1000 -931.92 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F35O7 -PRECURSORMZ: 981.916890145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F35O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RTMZBVFMGUSVFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -856.932 1000 -981.917 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F37O7 -PRECURSORMZ: 1031.913696585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F37O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IZJGVYVKKAYYPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -906.929 1000 -1031.914 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F39O7 -PRECURSORMZ: 1081.910503025 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F39O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AVCWRSXIBFWXCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -956.925 1000 -1081.911 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F41O7 -PRECURSORMZ: 1131.907309465 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F41O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WBZYQWMLSNPVLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1006.922 1000 -1131.907 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F43O7 -PRECURSORMZ: 1181.904115905 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F43O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VFCCTCMGSMKFMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1056.919 1000 -1181.904 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F45O7 -PRECURSORMZ: 1231.900922345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F45O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BONGLJIQTPYWGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1106.916 1000 -1231.901 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F47O7 -PRECURSORMZ: 1281.897728785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F47O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LNIKZPMNZAQBEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1156.913 1000 -1281.898 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F49O7 -PRECURSORMZ: 1331.894535225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F49O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MCGRLWDSARENPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1206.91 1000 -1331.895 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F51O7 -PRECURSORMZ: 1381.891341665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F51O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AUAGPTYFPKSYHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1256.906 1000 -1381.891 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F53O7 -PRECURSORMZ: 1431.888148105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F53O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NKPVGSGFLDHAHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1306.903 1000 -1431.888 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F55O7 -PRECURSORMZ: 1481.884954545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F55O7 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AMHXCCIYNCHSRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1356.9 1000 -1481.885 1000 - -NAME: PFCA-diether_Hsubstituted; C9H2F20O8 -PRECURSORMZ: 616.935756475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F20O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BOHOSVOBGUXNNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -491.951 1000 -616.936 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F22O8 -PRECURSORMZ: 666.932562915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F22O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FQJZZXOJRDSQQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -541.948 1000 -666.933 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F24O8 -PRECURSORMZ: 716.929369355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F24O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JYAMPDYYYBOXRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -591.944 1000 -716.929 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F26O8 -PRECURSORMZ: 766.926175795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F26O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VSULVDFQRPSSQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -641.941 1000 -766.926 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F28O8 -PRECURSORMZ: 816.922982235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F28O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NTFZLORFSVVTBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -691.938 1000 -816.923 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F30O8 -PRECURSORMZ: 866.919788675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F30O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JSZPUAXTZOCAIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -741.935 1000 -866.92 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F32O8 -PRECURSORMZ: 916.916595115 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F32O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BOAGFIXPUFQJEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -791.932 1000 -916.917 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F34O8 -PRECURSORMZ: 966.913401555 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F34O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LBQAXSBCIBYHCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -841.928 1000 -966.913 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F36O8 -PRECURSORMZ: 1016.910207995 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F36O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VBYZIVCTOVWMCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -891.925 1000 -1016.91 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F38O8 -PRECURSORMZ: 1066.907014435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F38O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BLGCXAYAZLXBDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -941.922 1000 -1066.907 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F40O8 -PRECURSORMZ: 1116.903820875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F40O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZEDSSWVXRVECAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -991.919 1000 -1116.904 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F42O8 -PRECURSORMZ: 1166.900627315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F42O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JYCLDIMGILCHPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1041.916 1000 -1166.901 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F44O8 -PRECURSORMZ: 1216.897433755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F44O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CUNWUGDFYTUWHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1091.912 1000 -1216.897 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F46O8 -PRECURSORMZ: 1266.894240195 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F46O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YDRVNTCSNPBMCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1141.909 1000 -1266.894 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F48O8 -PRECURSORMZ: 1316.891046635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F48O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WFQISLKOLFZWFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1191.906 1000 -1316.891 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F50O8 -PRECURSORMZ: 1366.887853075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F50O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VHUSQBDHBYFJRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1241.903 1000 -1366.888 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F52O8 -PRECURSORMZ: 1416.884659515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F52O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RDUXOFPXFKHEPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1291.9 1000 -1416.885 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F54O8 -PRECURSORMZ: 1466.881465955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F54O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BNHCDQJQVHRWHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1341.896 1000 -1466.881 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F56O8 -PRECURSORMZ: 1516.878272395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F56O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UTUKARWMRGGNTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1391.893 1000 -1516.878 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F58O8 -PRECURSORMZ: 1566.875078835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F58O8 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BMDTTWHQEDYBRE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1441.89 1000 -1566.875 1000 - -NAME: PFCA-diether_Hsubstituted; C10H2F23O9 -PRECURSORMZ: 701.925880765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F23O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: COSHFHYJZQJVJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -576.941 1000 -701.926 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F25O9 -PRECURSORMZ: 751.922687205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F25O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OIIUOCOGPITAQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -626.938 1000 -751.923 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F27O9 -PRECURSORMZ: 801.919493645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F27O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IKCLHRAIAQNDFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -676.934 1000 -801.919 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F29O9 -PRECURSORMZ: 851.916300085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F29O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GINKIAGTAGFRIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -726.931 1000 -851.916 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F31O9 -PRECURSORMZ: 901.913106525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F31O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KTDKSCKMYPHTQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -776.928 1000 -901.913 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F33O9 -PRECURSORMZ: 951.909912965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F33O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YAJDNVPXFBJEDH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -826.925 1000 -951.91 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F35O9 -PRECURSORMZ: 1001.906719405 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F35O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RRMLUQQLWOSDAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -876.922 1000 -1001.907 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F37O9 -PRECURSORMZ: 1051.903525845 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F37O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FYBCGRIKNXERCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -926.918 1000 -1051.904 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F39O9 -PRECURSORMZ: 1101.900332285 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F39O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SBEPGGOFEKYJBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -976.915 1000 -1101.9 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F41O9 -PRECURSORMZ: 1151.897138725 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F41O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WVXUFFMKRSCKBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1026.912 1000 -1151.897 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F43O9 -PRECURSORMZ: 1201.893945165 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F43O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LELDFADKYYSJCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1076.909 1000 -1201.894 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F45O9 -PRECURSORMZ: 1251.890751605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F45O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FQLZVEGCTSBQLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1126.906 1000 -1251.891 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F47O9 -PRECURSORMZ: 1301.887558045 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F47O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SGPSAJIRXBXPNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1176.902 1000 -1301.888 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F49O9 -PRECURSORMZ: 1351.884364485 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F49O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WURFWLXRHAPWES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1226.899 1000 -1351.884 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F51O9 -PRECURSORMZ: 1401.881170925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F51O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JSEJBUGFDNRLFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1276.896 1000 -1401.881 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F53O9 -PRECURSORMZ: 1451.877977365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F53O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BMIOFJLWCGWCRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1326.893 1000 -1451.878 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F55O9 -PRECURSORMZ: 1501.874783805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F55O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RYTAZCJXACJOTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1376.89 1000 -1501.875 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F57O9 -PRECURSORMZ: 1551.871590245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F57O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MQLFIZLDLHOGHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1426.887 1000 -1551.872 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F59O9 -PRECURSORMZ: 1601.868396685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F59O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NBFLZQTVZYYUKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1476.883 1000 -1601.868 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F61O9 -PRECURSORMZ: 1651.865203125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F61O9 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AWKVTESOLJMVMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1526.88 1000 -1651.865 1000 - -NAME: PFCA-diether_Hsubstituted; C11H2F26O10 -PRECURSORMZ: 786.916005055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F26O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MCMBDEYPVSQTAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -661.931 1000 -786.916 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F28O10 -PRECURSORMZ: 836.912811495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F28O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CPJIYOHYZZTYSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -711.928 1000 -836.913 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F30O10 -PRECURSORMZ: 886.909617935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F30O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BUSCIDVXFYRMOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -761.925 1000 -886.91 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F32O10 -PRECURSORMZ: 936.906424375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F32O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RQMNBPOLEMUCDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -811.921 1000 -936.906 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F34O10 -PRECURSORMZ: 986.903230815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F34O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LJSFADYFTLLPQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -861.918 1000 -986.903 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F36O10 -PRECURSORMZ: 1036.900037255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F36O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ACSSFDWCZIBXSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -911.915 1000 -1036.9 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F38O10 -PRECURSORMZ: 1086.896843695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F38O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NANDUYTVUIYGPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -961.912 1000 -1086.897 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F40O10 -PRECURSORMZ: 1136.893650135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F40O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CVCHDTLFAFDWOT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1011.909 1000 -1136.894 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F42O10 -PRECURSORMZ: 1186.890456575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F42O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JPXMZIBTVHJTEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1061.905 1000 -1186.891 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F44O10 -PRECURSORMZ: 1236.887263015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F44O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OCXITDCSJWLNRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1111.902 1000 -1236.887 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F46O10 -PRECURSORMZ: 1286.884069455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F46O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OOTAUCPPCGEYGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1161.899 1000 -1286.884 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F48O10 -PRECURSORMZ: 1336.880875895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F48O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QHQWCHMCAVJHQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1211.896 1000 -1336.881 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F50O10 -PRECURSORMZ: 1386.877682335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F50O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ADLNPQCXJYAQCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1261.893 1000 -1386.878 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F52O10 -PRECURSORMZ: 1436.874488775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F52O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZIHLCVVVDVIZIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1311.889 1000 -1436.875 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F54O10 -PRECURSORMZ: 1486.871295215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F54O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PTFSONMDLLWNJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1361.886 1000 -1486.871 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F56O10 -PRECURSORMZ: 1536.868101655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F56O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BFNJOJLTEWGVKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1411.883 1000 -1536.868 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F58O10 -PRECURSORMZ: 1586.864908095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F58O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JXWAKVNOWARZMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1461.88 1000 -1586.865 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F60O10 -PRECURSORMZ: 1636.861714535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F60O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: TVNFEPIFONITMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1511.877 1000 -1636.862 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F62O10 -PRECURSORMZ: 1686.858520975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F62O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PCXLPWITXUJACJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1561.874 1000 -1686.859 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F64O10 -PRECURSORMZ: 1736.855327415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F64O10 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: URYBTCJENLTXMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1611.87 1000 -1736.855 1000 - -NAME: PFCA-diether_Hsubstituted; C12H2F29O11 -PRECURSORMZ: 871.906129345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F29O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KKOCQOWFOPQCSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -746.921 1000 -871.906 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F31O11 -PRECURSORMZ: 921.902935785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F31O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RSBJSOBKQCPTAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -796.918 1000 -921.903 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F33O11 -PRECURSORMZ: 971.899742225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F33O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MABQKGMFKDBJLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -846.915 1000 -971.9 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F35O11 -PRECURSORMZ: 1021.896548665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F35O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MOCUQRCYENTLAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -896.911 1000 -1021.897 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F37O11 -PRECURSORMZ: 1071.893355105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F37O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KFENLZUBYYAKRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -946.908 1000 -1071.893 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F39O11 -PRECURSORMZ: 1121.890161545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F39O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UDZLUWWZDLYPBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -996.905 1000 -1121.89 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F41O11 -PRECURSORMZ: 1171.886967985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F41O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XIFOBVZLPUBVJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1046.902 1000 -1171.887 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F43O11 -PRECURSORMZ: 1221.883774425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F43O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CTQVNWBYFMXUGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1096.899 1000 -1221.884 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F45O11 -PRECURSORMZ: 1271.880580865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F45O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MZKFDQBOEGAONM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1146.896 1000 -1271.881 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F47O11 -PRECURSORMZ: 1321.877387305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F47O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AYQURVGMTZGMDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1196.892 1000 -1321.877 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F49O11 -PRECURSORMZ: 1371.874193745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F49O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JQZJPXYDLZFKGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1246.889 1000 -1371.874 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F51O11 -PRECURSORMZ: 1421.871000185 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F51O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QQNULBFKXYCFIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1296.886 1000 -1421.871 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F53O11 -PRECURSORMZ: 1471.867806625 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F53O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GJRAPZCBPMRPIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1346.883 1000 -1471.868 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F55O11 -PRECURSORMZ: 1521.864613065 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F55O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UQEHPYWOKLXODB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1396.88 1000 -1521.865 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F57O11 -PRECURSORMZ: 1571.861419505 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F57O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YESVCZGNFCSKLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1446.876 1000 -1571.861 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F59O11 -PRECURSORMZ: 1621.858225945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F59O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MPBHDXWBVRFBJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1496.873 1000 -1621.858 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F61O11 -PRECURSORMZ: 1671.855032385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F61O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XZWOWZYNCUOATA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1546.87 1000 -1671.855 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F63O11 -PRECURSORMZ: 1721.851838825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F63O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: INDUVGDOZRQOMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1596.867 1000 -1721.852 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F65O11 -PRECURSORMZ: 1771.848645265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F65O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UKRTZJPANJNVJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1646.864 1000 -1771.849 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F67O11 -PRECURSORMZ: 1821.845451705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F67O11 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KBJBNKDHTWZYNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1696.86 1000 -1821.845 1000 - -NAME: PFCA-diether_Hsubstituted; C13H2F32O12 -PRECURSORMZ: 956.896253635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F32O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NZOBAXRQDZQGCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -831.911 1000 -956.896 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F34O12 -PRECURSORMZ: 1006.893060075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F34O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FXIMBFJIXZYEGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -881.908 1000 -1006.893 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F36O12 -PRECURSORMZ: 1056.889866515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F36O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KVOWAEDWGXTFDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -931.905 1000 -1056.89 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F38O12 -PRECURSORMZ: 1106.886672955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F38O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: URQNWPFPCCSKIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -981.902 1000 -1106.887 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F40O12 -PRECURSORMZ: 1156.883479395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F40O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FOKHLGHKDWGHIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1031.898 1000 -1156.883 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F42O12 -PRECURSORMZ: 1206.880285835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F42O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GTMLCUNSIZSNBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1081.895 1000 -1206.88 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F44O12 -PRECURSORMZ: 1256.877092275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F44O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XZRXWDKVOAHABD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1131.892 1000 -1256.877 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F46O12 -PRECURSORMZ: 1306.873898715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F46O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CFIYBPYPHJMQKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1181.889 1000 -1306.874 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F48O12 -PRECURSORMZ: 1356.870705155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F48O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XUVXBVCYBQADMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1231.886 1000 -1356.871 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F50O12 -PRECURSORMZ: 1406.867511595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F50O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CSFPCVCDDXOUKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1281.882 1000 -1406.868 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F52O12 -PRECURSORMZ: 1456.864318035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F52O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NAHGULWTPCXBOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1331.879 1000 -1456.864 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F54O12 -PRECURSORMZ: 1506.861124475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F54O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IEEBQBZONTYCHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1381.876 1000 -1506.861 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F56O12 -PRECURSORMZ: 1556.857930915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F56O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SCMNTRLSKRMRGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1431.873 1000 -1556.858 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F58O12 -PRECURSORMZ: 1606.854737355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F58O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RQLQBSOGFVEVCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1481.87 1000 -1606.855 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F60O12 -PRECURSORMZ: 1656.851543795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F60O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BHMSPYXQLSETQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1531.866 1000 -1656.852 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F62O12 -PRECURSORMZ: 1706.848350235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F62O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NDZGNUSZDKYQRK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1581.863 1000 -1706.848 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F64O12 -PRECURSORMZ: 1756.845156675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F64O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GJCYCMJTILZLQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1631.86 1000 -1756.845 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F66O12 -PRECURSORMZ: 1806.841963115 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F66O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OQOUBXLOTDQVKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1681.857 1000 -1806.842 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F68O12 -PRECURSORMZ: 1856.838769555 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F68O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KCDACXLLNIDPEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1731.854 1000 -1856.839 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F70O12 -PRECURSORMZ: 1906.835575995 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F70O12 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IXDIJLPTRZGAPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1781.851 1000 -1906.836 1000 - -NAME: PFCA-diether_Hsubstituted; C14H2F35O13 -PRECURSORMZ: 1041.886377925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F35O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CNAKXOYETKPCNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -916.901 1000 -1041.886 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F37O13 -PRECURSORMZ: 1091.883184365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F37O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QYMJTKAEYFXRQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -966.898 1000 -1091.883 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F39O13 -PRECURSORMZ: 1141.879990805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F39O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JHTZFJPBYSZMSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1016.895 1000 -1141.88 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F41O13 -PRECURSORMZ: 1191.876797245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F41O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YPSOPILOAJFGHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1066.892 1000 -1191.877 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F43O13 -PRECURSORMZ: 1241.873603685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F43O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RHIHFDIWRMYUJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1116.889 1000 -1241.874 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F45O13 -PRECURSORMZ: 1291.870410125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F45O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OMODQAQOLNDYFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1166.885 1000 -1291.87 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F47O13 -PRECURSORMZ: 1341.867216565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F47O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DATAECBIYWABKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1216.882 1000 -1341.867 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F49O13 -PRECURSORMZ: 1391.864023005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F49O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OJNRDYJFOILYKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1266.879 1000 -1391.864 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F51O13 -PRECURSORMZ: 1441.860829445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F51O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SFHPRINIKKGCNW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1316.876 1000 -1441.861 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F53O13 -PRECURSORMZ: 1491.857635885 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F53O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LPLYSFLNEKVOBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1366.873 1000 -1491.858 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F55O13 -PRECURSORMZ: 1541.854442325 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F55O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AGGDYYBHVIRNCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1416.869 1000 -1541.854 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F57O13 -PRECURSORMZ: 1591.851248765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F57O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MBXUIEQGWPLZHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1466.866 1000 -1591.851 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F59O13 -PRECURSORMZ: 1641.848055205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F59O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: POJBIDMCCZSHPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1516.863 1000 -1641.848 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F61O13 -PRECURSORMZ: 1691.844861645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F61O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JVAOBSBCBPJOEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1566.86 1000 -1691.845 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F63O13 -PRECURSORMZ: 1741.841668085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F63O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NFCZTGKCFPRUDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1616.857 1000 -1741.842 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F65O13 -PRECURSORMZ: 1791.838474525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F65O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KQQNPSKWHKMRBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1666.853 1000 -1791.839 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F67O13 -PRECURSORMZ: 1841.835280965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F67O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OZDQJTQHSVUJJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1716.85 1000 -1841.835 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F69O13 -PRECURSORMZ: 1891.832087405 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F69O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XKYWVVZTWPSUCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1766.847 1000 -1891.832 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F71O13 -PRECURSORMZ: 1941.828893845 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F71O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QGJBBCBVOPHHGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1816.844 1000 -1941.829 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F73O13 -PRECURSORMZ: 1991.825700285 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F73O13 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WJLMKPOALJFOKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1866.841 1000 -1991.826 1000 - -NAME: PFCA-diether_Hsubstituted; C15H2F38O14 -PRECURSORMZ: 1126.876502215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F38O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KIJACMDKZWRQEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1001.891 1000 -1126.876 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F40O14 -PRECURSORMZ: 1176.873308655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F40O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QZJKVFPRPDOGKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1051.888 1000 -1176.873 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F42O14 -PRECURSORMZ: 1226.870115095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F42O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UUWXLZZBQGAKGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1101.885 1000 -1226.87 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F44O14 -PRECURSORMZ: 1276.866921535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F44O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VCZHVLFYAYQYHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1151.882 1000 -1276.867 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F46O14 -PRECURSORMZ: 1326.863727975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F46O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NVLYRSXHHHXQRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1201.879 1000 -1326.864 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F48O14 -PRECURSORMZ: 1376.860534415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F48O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LAXZHEUKDLTJSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1251.875 1000 -1376.86 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F50O14 -PRECURSORMZ: 1426.857340855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F50O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HFYUBILCFJQAMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1301.872 1000 -1426.857 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F52O14 -PRECURSORMZ: 1476.854147295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F52O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RXUVWVMBAOQXRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1351.869 1000 -1476.854 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F54O14 -PRECURSORMZ: 1526.850953735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F54O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XVYPAQIHDWJHEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1401.866 1000 -1526.851 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F56O14 -PRECURSORMZ: 1576.847760175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F56O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OIAKNYCZECMART-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1451.863 1000 -1576.848 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F58O14 -PRECURSORMZ: 1626.844566615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F58O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HVCSTVAYHPQNMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1501.859 1000 -1626.845 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F60O14 -PRECURSORMZ: 1676.841373055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F60O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UUTYPIFXXQBWRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1551.856 1000 -1676.841 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F62O14 -PRECURSORMZ: 1726.838179495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F62O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VLDVMCYOLLRCFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1601.853 1000 -1726.838 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F64O14 -PRECURSORMZ: 1776.834985935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F64O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LXTYMZMOBCUVGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1651.85 1000 -1776.835 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F66O14 -PRECURSORMZ: 1826.831792375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F66O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HZZPQAWIOGAFGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1701.847 1000 -1826.832 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F68O14 -PRECURSORMZ: 1876.828598815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F68O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RDGFLOMCUWHUFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1751.844 1000 -1876.829 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F70O14 -PRECURSORMZ: 1926.825405255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F70O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZGODZGHJCFMRRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1801.84 1000 -1926.825 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F72O14 -PRECURSORMZ: 1976.822211695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F72O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OQWWMBPBQRFYDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1851.837 1000 -1976.822 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F74O14 -PRECURSORMZ: 2026.819018135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F74O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: REMROCARRZHPBG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1901.834 1000 -2026.819 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F76O14 -PRECURSORMZ: 2076.815824575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F76O14 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RVPIQPNWJFHNSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1951.831 1000 -2076.816 1000 - -NAME: PFCA-diether_Hsubstituted; C16H2F41O15 -PRECURSORMZ: 1211.866626505 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F41O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DAGUZLRVRBUVGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1086.882 1000 -1211.867 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F43O15 -PRECURSORMZ: 1261.863432945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F43O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MNJTXFFUGIBSHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1136.878 1000 -1261.863 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F45O15 -PRECURSORMZ: 1311.860239385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F45O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RYVGLHIAGLTGOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1186.875 1000 -1311.86 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F47O15 -PRECURSORMZ: 1361.857045825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F47O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HSDPZBHBEGBQFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1236.872 1000 -1361.857 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F49O15 -PRECURSORMZ: 1411.853852265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F49O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VYXBRQBRYNFJTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1286.869 1000 -1411.854 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F51O15 -PRECURSORMZ: 1461.850658705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F51O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SKPGSKCDGBNFRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1336.866 1000 -1461.851 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F53O15 -PRECURSORMZ: 1511.847465145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F53O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JBDZILKPVXXWBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1386.862 1000 -1511.847 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F55O15 -PRECURSORMZ: 1561.844271585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F55O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RCWFRXPGSSARMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1436.859 1000 -1561.844 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F57O15 -PRECURSORMZ: 1611.841078025 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F57O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WPKBCCVGDIDUTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1486.856 1000 -1611.841 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F59O15 -PRECURSORMZ: 1661.837884465 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F59O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LDCUGLFZBMTXIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1536.853 1000 -1661.838 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F61O15 -PRECURSORMZ: 1711.834690905 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F61O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JLNIQDJCPWJLKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1586.85 1000 -1711.835 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F63O15 -PRECURSORMZ: 1761.831497345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F63O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GWCRSWFPWAVEBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1636.846 1000 -1761.832 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F65O15 -PRECURSORMZ: 1811.828303785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F65O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PABKYKVPXLHKOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1686.843 1000 -1811.828 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F67O15 -PRECURSORMZ: 1861.825110225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F67O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZWDNYMSCMNBQDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1736.84 1000 -1861.825 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F69O15 -PRECURSORMZ: 1911.821916665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F69O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YTCPDQOMKQRZST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1786.837 1000 -1911.822 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F71O15 -PRECURSORMZ: 1961.818723105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F71O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DRLWOEAOLDFTHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1836.834 1000 -1961.819 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F73O15 -PRECURSORMZ: 2011.815529545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F73O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IHSHAIISEQPTHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1886.83 1000 -2011.816 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F75O15 -PRECURSORMZ: 2061.812335985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F75O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MDMFNLMGKPVGOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1936.827 1000 -2061.812 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F77O15 -PRECURSORMZ: 2111.809142425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F77O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UBANGHOYRZFVRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1986.824 1000 -2111.809 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F79O15 -PRECURSORMZ: 2161.805948865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F79O15 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BFKSMSRZOJYPOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2036.821 1000 -2161.806 1000 - -NAME: PFCA-diether_Hsubstituted; C17H2F44O16 -PRECURSORMZ: 1296.856750795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F44O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VQJSWXWNPQGXIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1171.872 1000 -1296.857 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F46O16 -PRECURSORMZ: 1346.853557235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F46O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NJHZBYNPLSCEGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1221.869 1000 -1346.854 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F48O16 -PRECURSORMZ: 1396.850363675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F48O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YWJUAWZXQDRBCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1271.865 1000 -1396.85 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F50O16 -PRECURSORMZ: 1446.847170115 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F50O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BFBITTMYWKCTQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1321.862 1000 -1446.847 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F52O16 -PRECURSORMZ: 1496.843976555 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F52O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JFZQEEHEXLXGAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1371.859 1000 -1496.844 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F54O16 -PRECURSORMZ: 1546.840782995 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F54O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MVLHTZMVOSXIRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1421.856 1000 -1546.841 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F56O16 -PRECURSORMZ: 1596.837589435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F56O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UYFZBLOJOKYQOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1471.853 1000 -1596.838 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F58O16 -PRECURSORMZ: 1646.834395875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F58O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OZJLQYKVDKMAOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1521.849 1000 -1646.834 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F60O16 -PRECURSORMZ: 1696.831202315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F60O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XGQNOBAYXILKIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1571.846 1000 -1696.831 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F62O16 -PRECURSORMZ: 1746.828008755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F62O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LCGOLVMEZOXLHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1621.843 1000 -1746.828 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F64O16 -PRECURSORMZ: 1796.824815195 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F64O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BDTLKMZYLHQXFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1671.84 1000 -1796.825 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F66O16 -PRECURSORMZ: 1846.821621635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F66O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DXBSWKZQZIUVLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1721.837 1000 -1846.822 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F68O16 -PRECURSORMZ: 1896.818428075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F68O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WIBLCDFMMLJZIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1771.833 1000 -1896.818 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F70O16 -PRECURSORMZ: 1946.815234515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F70O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DKJACRPYCTWRCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1821.83 1000 -1946.815 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F72O16 -PRECURSORMZ: 1996.812040955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F72O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BDONERNVAZTECK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1871.827 1000 -1996.812 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F74O16 -PRECURSORMZ: 2046.808847395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F74O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YEBVTNSYWPSTHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1921.824 1000 -2046.809 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F76O16 -PRECURSORMZ: 2096.805653835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F76O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XBUKMKDZFNERAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1971.821 1000 -2096.806 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F78O16 -PRECURSORMZ: 2146.802460275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F78O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZKMUTICIXHQXSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2021.817 1000 -2146.802 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F80O16 -PRECURSORMZ: 2196.799266715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F80O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HNNIZIFQOIBSGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2071.814 1000 -2196.799 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F82O16 -PRECURSORMZ: 2246.796073155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F82O16 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SVBIZDJMQZDEFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2121.811 1000 -2246.796 1000 - -NAME: PFCA-diether_Hsubstituted; C18H2F47O17 -PRECURSORMZ: 1381.846875085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F47O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VTJAENVTLKKEIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1256.862 1000 -1381.847 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F49O17 -PRECURSORMZ: 1431.843681525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F49O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SGRRKGOVZAVNSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1306.859 1000 -1431.844 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F51O17 -PRECURSORMZ: 1481.840487965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F51O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LQMYPVHRDLNZJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1356.855 1000 -1481.84 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F53O17 -PRECURSORMZ: 1531.837294405 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F53O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZPTAIXCPDXQQQO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1406.852 1000 -1531.837 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F55O17 -PRECURSORMZ: 1581.834100845 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F55O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZNKDWOAABVHCJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1456.849 1000 -1581.834 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F57O17 -PRECURSORMZ: 1631.830907285 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F57O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CKZZTAAAFIQCOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1506.846 1000 -1631.831 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F59O17 -PRECURSORMZ: 1681.827713725 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F59O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RVUCVDRTDCXMGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1556.843 1000 -1681.828 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F61O17 -PRECURSORMZ: 1731.824520165 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F61O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CDCOCCXDWYAOLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1606.839 1000 -1731.824 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F63O17 -PRECURSORMZ: 1781.821326605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F63O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MSPJFVFJQUEUJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1656.836 1000 -1781.821 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F65O17 -PRECURSORMZ: 1831.818133045 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F65O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DWERVUHCCGLGJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1706.833 1000 -1831.818 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F67O17 -PRECURSORMZ: 1881.814939485 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F67O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VEQKQQRNTJUAOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1756.83 1000 -1881.815 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F69O17 -PRECURSORMZ: 1931.811745925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F69O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VGYHTXTUHUVUHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1806.827 1000 -1931.812 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F71O17 -PRECURSORMZ: 1981.808552365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F71O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QLJQDRDCEUKOHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1856.823 1000 -1981.809 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F73O17 -PRECURSORMZ: 2031.805358805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F73O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OTVYFSCUTSKRPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1906.82 1000 -2031.805 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F75O17 -PRECURSORMZ: 2081.802165245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F75O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JICGRCGUQPZZPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1956.817 1000 -2081.802 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F77O17 -PRECURSORMZ: 2131.798971685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F77O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZPWGOIQRPWXANA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2006.814 1000 -2131.799 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F79O17 -PRECURSORMZ: 2181.795778125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F79O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZHOWNXJHUSJIDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2056.811 1000 -2181.796 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F81O17 -PRECURSORMZ: 2231.792584565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F81O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YQMNFNWXDOWMNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2106.808 1000 -2231.792 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F83O17 -PRECURSORMZ: 2281.789391005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F83O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XTAQRRHBYPYOTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2156.804 1000 -2281.789 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F85O17 -PRECURSORMZ: 2331.786197445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F85O17 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HKPCFFQHCWHIKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2206.801 1000 -2331.786 1000 - -NAME: PFCA-diether_Hsubstituted; C19H2F50O18 -PRECURSORMZ: 1466.836999375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F50O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AKFYBSULUOSUFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1341.852 1000 -1466.837 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F52O18 -PRECURSORMZ: 1516.833805815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F52O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FZEODVUPIFOBMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1391.849 1000 -1516.834 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F54O18 -PRECURSORMZ: 1566.830612255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F54O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CCXIMUUZRVIDBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1441.846 1000 -1566.831 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F56O18 -PRECURSORMZ: 1616.827418695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F56O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DWVIUPHCCNMOCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1491.842 1000 -1616.827 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F58O18 -PRECURSORMZ: 1666.824225135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F58O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BWIDSUVITMDGFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1541.839 1000 -1666.824 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F60O18 -PRECURSORMZ: 1716.821031575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F60O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LVFXUQTZIYTQQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1591.836 1000 -1716.821 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F62O18 -PRECURSORMZ: 1766.817838015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F62O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SFCFQJXAXNXAOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1641.833 1000 -1766.818 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F64O18 -PRECURSORMZ: 1816.814644455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F64O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WLBKQCVEANQIOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1691.83 1000 -1816.815 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F66O18 -PRECURSORMZ: 1866.811450895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F66O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RQSBYERRWQMKLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1741.826 1000 -1866.811 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F68O18 -PRECURSORMZ: 1916.808257335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F68O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UIUVRTCUXAJTOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1791.823 1000 -1916.808 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F70O18 -PRECURSORMZ: 1966.805063775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F70O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NXPGAMWTRQNJBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1841.82 1000 -1966.805 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F72O18 -PRECURSORMZ: 2016.801870215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F72O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GJHRPBDUKUIIDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1891.817 1000 -2016.802 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F74O18 -PRECURSORMZ: 2066.798676655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F74O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GUGBMVXAMLOZSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1941.814 1000 -2066.799 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F76O18 -PRECURSORMZ: 2116.795483095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F76O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QXKSYRUMNZEYLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1991.81 1000 -2116.795 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F78O18 -PRECURSORMZ: 2166.792289535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F78O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LSCKRCFHZVVZQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2041.807 1000 -2166.792 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F80O18 -PRECURSORMZ: 2216.789095975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F80O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LIMHKNRPYMUDNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2091.804 1000 -2216.789 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F82O18 -PRECURSORMZ: 2266.785902415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F82O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YMTSMANXFPZHQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2141.801 1000 -2266.786 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F84O18 -PRECURSORMZ: 2316.782708855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F84O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YMMHQIAGKMMXTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2191.798 1000 -2316.783 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F86O18 -PRECURSORMZ: 2366.779515295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F86O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GMRJURDAPYRJKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2241.794 1000 -2366.78 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F88O18 -PRECURSORMZ: 2416.776321735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F88O18 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PTMCVFCWNSCZIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2291.791 1000 -2416.776 1000 - -NAME: PFCA-diether_Hsubstituted; C20H2F53O19 -PRECURSORMZ: 1551.827123665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F53O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HJEBBSPWGUOFPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1426.842 1000 -1551.827 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F55O19 -PRECURSORMZ: 1601.823930105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F55O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OSXQWZPVTOSOJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1476.839 1000 -1601.824 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F57O19 -PRECURSORMZ: 1651.820736545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F57O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RCIIYXMNJHYFHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1526.836 1000 -1651.821 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F59O19 -PRECURSORMZ: 1701.817542985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F59O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZVJNGVZRCFAQGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1576.833 1000 -1701.818 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F61O19 -PRECURSORMZ: 1751.814349425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F61O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MCRWZGXHWQTZMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1626.829 1000 -1751.814 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F63O19 -PRECURSORMZ: 1801.811155865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F63O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QWCZTFFEVFFAJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1676.826 1000 -1801.811 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F65O19 -PRECURSORMZ: 1851.807962305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F65O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZBQJELHQWCBEDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1726.823 1000 -1851.808 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F67O19 -PRECURSORMZ: 1901.804768745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F67O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KEQAOAUFSPWNKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1776.82 1000 -1901.805 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F69O19 -PRECURSORMZ: 1951.801575185 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F69O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SSCLNNMPOOFQDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1826.817 1000 -1951.802 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F71O19 -PRECURSORMZ: 2001.798381625 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F71O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: TVGWWSQYRGXHDX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1876.813 1000 -2001.798 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F73O19 -PRECURSORMZ: 2051.795188065 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F73O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QHAWFNPTJBBNGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1926.81 1000 -2051.795 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F75O19 -PRECURSORMZ: 2101.791994505 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F75O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ITMYQTDEGDHRFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1976.807 1000 -2101.792 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F77O19 -PRECURSORMZ: 2151.788800945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F77O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JXDCTZCWLRNXHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2026.804 1000 -2151.789 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F79O19 -PRECURSORMZ: 2201.785607385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F79O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LOXDCGNFEYSMNA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2076.801 1000 -2201.786 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F81O19 -PRECURSORMZ: 2251.782413825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F81O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XLEXLURFNHQTOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2126.797 1000 -2251.782 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F83O19 -PRECURSORMZ: 2301.779220265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F83O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UZHUACFWSAZSBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2176.794 1000 -2301.779 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F85O19 -PRECURSORMZ: 2351.776026705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F85O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NREGJXAEBPJXNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2226.791 1000 -2351.776 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F87O19 -PRECURSORMZ: 2401.772833145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F87O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AJZYBDUIWIDRAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2276.788 1000 -2401.773 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F89O19 -PRECURSORMZ: 2451.769639585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F89O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IFAFQPAMGGQJEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2326.785 1000 -2451.77 1000 - -NAME: PFCA-diether_Hsubstituted; C39H2F91O19 -PRECURSORMZ: 2501.766446025 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F91O19 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DYBSOHVPQYLTHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2376.781 1000 -2501.766 1000 - -NAME: PFCA-diether_Hsubstituted; C21H2F56O20 -PRECURSORMZ: 1636.817247955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F56O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UEOPICRPPURTQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1511.832 1000 -1636.817 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F58O20 -PRECURSORMZ: 1686.814054395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F58O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YMUJEZGHXULFAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1561.829 1000 -1686.814 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F60O20 -PRECURSORMZ: 1736.810860835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F60O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IAYYSPGZDRFRCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1611.826 1000 -1736.811 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F62O20 -PRECURSORMZ: 1786.807667275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F62O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SVLWFSHQDYVFOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1661.823 1000 -1786.808 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F64O20 -PRECURSORMZ: 1836.804473715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F64O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NDMOMOMVJMXKME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1711.819 1000 -1836.804 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F66O20 -PRECURSORMZ: 1886.801280155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F66O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CMXVNOGNNFNYPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1761.816 1000 -1886.801 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F68O20 -PRECURSORMZ: 1936.798086595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F68O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: VVXGTGOZQUMIEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1811.813 1000 -1936.798 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F70O20 -PRECURSORMZ: 1986.794893035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F70O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: MLKQSIDSKPLMST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1861.81 1000 -1986.795 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F72O20 -PRECURSORMZ: 2036.791699475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F72O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QPDVNKJZBBUHIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1911.807 1000 -2036.792 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F74O20 -PRECURSORMZ: 2086.788505915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F74O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WNWPMDQYTPVJDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1961.803 1000 -2086.789 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F76O20 -PRECURSORMZ: 2136.785312355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F76O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RXSRTUYLMUBNHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2011.8 1000 -2136.785 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F78O20 -PRECURSORMZ: 2186.782118795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F78O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: XGVOVCOMVXWJPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2061.797 1000 -2186.782 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F80O20 -PRECURSORMZ: 2236.778925235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F80O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BEYSAKBDOUPKKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2111.794 1000 -2236.779 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F82O20 -PRECURSORMZ: 2286.775731675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F82O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CAGMRSZMRPAZJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2161.791 1000 -2286.776 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F84O20 -PRECURSORMZ: 2336.772538115 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F84O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PVRDQQFONQAZMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2211.788 1000 -2336.772 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F86O20 -PRECURSORMZ: 2386.769344555 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F86O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RNYWTUVFDYGEOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2261.784 1000 -2386.769 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F88O20 -PRECURSORMZ: 2436.766150995 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F88O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KFSRAZQNWSEOGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2311.781 1000 -2436.766 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F90O20 -PRECURSORMZ: 2486.762957435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F90O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZEJPKABOKAPWRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2361.778 1000 -2486.763 1000 - -NAME: PFCA-diether_Hsubstituted; C39H2F92O20 -PRECURSORMZ: 2536.759763875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F92O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ICQNKZXQBAPFCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2411.775 1000 -2536.76 1000 - -NAME: PFCA-diether_Hsubstituted; C40H2F94O20 -PRECURSORMZ: 2586.756570315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F94O20 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BDZFICLPHDXOAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2461.771 1000 -2586.757 1000 - -NAME: PFCA-diether_Hsubstituted; C22H2F59O21 -PRECURSORMZ: 1721.807372245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F59O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JILHINLEYSVPNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1596.822 1000 -1721.807 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F61O21 -PRECURSORMZ: 1771.804178685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F61O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZKGWVQYDCBMLIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1646.819 1000 -1771.804 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F63O21 -PRECURSORMZ: 1821.800985125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F63O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: SRLFLGKMAXKUJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1696.816 1000 -1821.801 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F65O21 -PRECURSORMZ: 1871.797791565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F65O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UZFBPYCUNALAEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1746.813 1000 -1871.798 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F67O21 -PRECURSORMZ: 1921.794598005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F67O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YFXJDLBWVSENMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1796.81 1000 -1921.795 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F69O21 -PRECURSORMZ: 1971.791404445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F69O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RRPYKBMPFNXJSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1846.806 1000 -1971.791 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F71O21 -PRECURSORMZ: 2021.788210885 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F71O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: YOQHUVRBSURWKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1896.803 1000 -2021.788 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F73O21 -PRECURSORMZ: 2071.785017325 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F73O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KCBGGTJLWIUPFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1946.8 1000 -2071.785 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F75O21 -PRECURSORMZ: 2121.781823765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F75O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UZZMHIQWUQKAQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1996.797 1000 -2121.782 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F77O21 -PRECURSORMZ: 2171.778630205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F77O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KREBAGRSPGPDIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2046.794 1000 -2171.779 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F79O21 -PRECURSORMZ: 2221.775436645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F79O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JMFNYBDRHZNNGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2096.79 1000 -2221.775 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F81O21 -PRECURSORMZ: 2271.772243085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F81O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LQVAZORJQUCOCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2146.787 1000 -2271.772 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F83O21 -PRECURSORMZ: 2321.769049525 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F83O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: TTZKCFNKYNDZRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2196.784 1000 -2321.769 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F85O21 -PRECURSORMZ: 2371.765855965 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F85O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QEVJDHNMENEIQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2246.781 1000 -2371.766 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F87O21 -PRECURSORMZ: 2421.762662405 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F87O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KMNPTKUDJTVQMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2296.778 1000 -2421.763 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F89O21 -PRECURSORMZ: 2471.759468845 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F89O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DBHOVQUHSSQXAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2346.774 1000 -2471.76 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F91O21 -PRECURSORMZ: 2521.756275285 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F91O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JCCKTVZDDGKKKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2396.771 1000 -2521.756 1000 - -NAME: PFCA-diether_Hsubstituted; C39H2F93O21 -PRECURSORMZ: 2571.753081725 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F93O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: FOBZCGJMQYNZLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2446.768 1000 -2571.753 1000 - -NAME: PFCA-diether_Hsubstituted; C40H2F95O21 -PRECURSORMZ: 2621.749888165 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F95O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ISECTUDGMANKJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2496.765 1000 -2621.75 1000 - -NAME: PFCA-diether_Hsubstituted; C41H2F97O21 -PRECURSORMZ: 2671.746694605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H2F97O21 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JRLIZWWTTWNGKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2546.762 1000 -2671.747 1000 - -NAME: PFCA-diether_Hsubstituted; C23H2F62O22 -PRECURSORMZ: 1806.797496535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F62O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LMZJIIYQMZWGAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1681.812 1000 -1806.797 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F64O22 -PRECURSORMZ: 1856.794302975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F64O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PFRZFUJFCUOKJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1731.809 1000 -1856.794 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F66O22 -PRECURSORMZ: 1906.791109415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F66O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OISYGTOCHIDRGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1781.806 1000 -1906.791 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F68O22 -PRECURSORMZ: 1956.787915855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F68O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZPMBQXWFZWEEOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1831.803 1000 -1956.788 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F70O22 -PRECURSORMZ: 2006.784722295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F70O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RGFXZXKXXLLXHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1881.8 1000 -2006.785 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F72O22 -PRECURSORMZ: 2056.781528735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F72O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: UISUBLQPPNKYCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1931.797 1000 -2056.781 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F74O22 -PRECURSORMZ: 2106.778335175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F74O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QGCCQYWTUGBHFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1981.793 1000 -2106.778 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F76O22 -PRECURSORMZ: 2156.775141615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F76O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PKFDGBZFESOUPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2031.79 1000 -2156.775 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F78O22 -PRECURSORMZ: 2206.771948055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F78O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: AKORBAOZKURILH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2081.787 1000 -2206.772 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F80O22 -PRECURSORMZ: 2256.768754495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F80O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PLUSJHATTVLTKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2131.784 1000 -2256.769 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F82O22 -PRECURSORMZ: 2306.765560935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F82O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: BTCYUBWKCRRNGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2181.781 1000 -2306.766 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F84O22 -PRECURSORMZ: 2356.762367375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F84O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QFJNKRNCYMIQAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2231.777 1000 -2356.762 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F86O22 -PRECURSORMZ: 2406.759173815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F86O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OADUJQABLMJTSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2281.774 1000 -2406.759 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F88O22 -PRECURSORMZ: 2456.755980255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F88O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RNNDDGYENZMQGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2331.771 1000 -2456.756 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F90O22 -PRECURSORMZ: 2506.752786695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F90O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PUHPEQSPMACIQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2381.768 1000 -2506.753 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F92O22 -PRECURSORMZ: 2556.749593135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F92O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ARFHGYKCEPNMKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2431.765 1000 -2556.75 1000 - -NAME: PFCA-diether_Hsubstituted; C39H2F94O22 -PRECURSORMZ: 2606.746399575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F94O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: QMVPJRHDFLHTJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2481.761 1000 -2606.746 1000 - -NAME: PFCA-diether_Hsubstituted; C40H2F96O22 -PRECURSORMZ: 2656.743206015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F96O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HGAUGUPEPZCWHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2531.758 1000 -2656.743 1000 - -NAME: PFCA-diether_Hsubstituted; C41H2F98O22 -PRECURSORMZ: 2706.740012455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H2F98O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: IOFADRWAUPDDEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2581.755 1000 -2706.74 1000 - -NAME: PFCA-diether_Hsubstituted; C42H2F100O22 -PRECURSORMZ: 2756.736818895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H2F100O22 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NPNWHTNQHHWKDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2631.752 1000 -2756.737 1000 - -NAME: PFCA-diether_Hsubstituted; C24H2F65O23 -PRECURSORMZ: 1891.787620825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F65O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CJYOTZUASMEBNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1766.803 1000 -1891.788 1000 - -NAME: PFCA-diether_Hsubstituted; C25H2F67O23 -PRECURSORMZ: 1941.784427265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F67O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: JSYXPHPYFVKNGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1816.799 1000 -1941.784 1000 - -NAME: PFCA-diether_Hsubstituted; C26H2F69O23 -PRECURSORMZ: 1991.781233705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F69O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: NPKNTAPQHGCRNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1866.796 1000 -1991.781 1000 - -NAME: PFCA-diether_Hsubstituted; C27H2F71O23 -PRECURSORMZ: 2041.778040145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F71O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: KVHHIQDUCIGBRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1916.793 1000 -2041.778 1000 - -NAME: PFCA-diether_Hsubstituted; C28H2F73O23 -PRECURSORMZ: 2091.774846585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F73O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: PUTDESQHEDJVRE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -1966.79 1000 -2091.775 1000 - -NAME: PFCA-diether_Hsubstituted; C29H2F75O23 -PRECURSORMZ: 2141.771653025 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F75O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WXKGNZDOHWAGOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2016.787 1000 -2141.772 1000 - -NAME: PFCA-diether_Hsubstituted; C30H2F77O23 -PRECURSORMZ: 2191.768459465 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F77O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: COXJAGPTLADPDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2066.783 1000 -2191.769 1000 - -NAME: PFCA-diether_Hsubstituted; C31H2F79O23 -PRECURSORMZ: 2241.765265905 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F79O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: ZMYKLQWRHCFWEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2116.78 1000 -2241.765 1000 - -NAME: PFCA-diether_Hsubstituted; C32H2F81O23 -PRECURSORMZ: 2291.762072345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F81O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GSDILXBQQXPTDX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2166.777 1000 -2291.762 1000 - -NAME: PFCA-diether_Hsubstituted; C33H2F83O23 -PRECURSORMZ: 2341.758878785 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F83O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CXBDENQUWKPCLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2216.774 1000 -2341.759 1000 - -NAME: PFCA-diether_Hsubstituted; C34H2F85O23 -PRECURSORMZ: 2391.755685225 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F85O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: OTNOTBCIDGAYBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2266.771 1000 -2391.756 1000 - -NAME: PFCA-diether_Hsubstituted; C35H2F87O23 -PRECURSORMZ: 2441.752491665 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F87O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LPVLTZBGOVMSFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2316.767 1000 -2441.752 1000 - -NAME: PFCA-diether_Hsubstituted; C36H2F89O23 -PRECURSORMZ: 2491.749298105 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F89O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: HLHYTPRFSKOSKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2366.764 1000 -2491.749 1000 - -NAME: PFCA-diether_Hsubstituted; C37H2F91O23 -PRECURSORMZ: 2541.746104545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F91O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: WDXOXFYYUBWGPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2416.761 1000 -2541.746 1000 - -NAME: PFCA-diether_Hsubstituted; C38H2F93O23 -PRECURSORMZ: 2591.742910985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F93O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: GMVIDZNTTJAXLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2466.758 1000 -2591.743 1000 - -NAME: PFCA-diether_Hsubstituted; C39H2F95O23 -PRECURSORMZ: 2641.739717425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F95O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: DUKUWFPXMMSULE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2516.755 1000 -2641.74 1000 - -NAME: PFCA-diether_Hsubstituted; C40H2F97O23 -PRECURSORMZ: 2691.736523865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F97O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: CZEMEHOKUHSJTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2566.751 1000 -2691.737 1000 - -NAME: PFCA-diether_Hsubstituted; C41H2F99O23 -PRECURSORMZ: 2741.733330305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H2F99O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RATIRAXMBLVPGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2616.748 1000 -2741.733 1000 - -NAME: PFCA-diether_Hsubstituted; C42H2F101O23 -PRECURSORMZ: 2791.730136745 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H2F101O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: RSTJXUAXTYEGJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2666.745 1000 -2791.73 1000 - -NAME: PFCA-diether_Hsubstituted; C43H2F103O23 -PRECURSORMZ: 2841.726943185 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H2F103O23 -SMILES: O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)FOC(F)(F)F -INCHIKEY: LCEIFKMTUAEHHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-diether_Hsubstituted -Num Peaks: 3 -84.991 1000 -2716.742 1000 -2841.727 1000 - -NAME: PFOH-unsaturated; C14H5F15O4S -PRECURSORMZ: 552.95962766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H5F15O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: ZRNVZGCUUIPDAQ-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 3 -171.984 1000 -464.966 1000 -552.96 1000 - -NAME: PFOH-unsaturated; C15H5F17O4S -PRECURSORMZ: 602.9564341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H5F17O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: VWWFOGKATVJBNT-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -602.956 1000 - -NAME: PFOH-unsaturated; C16H5F19O4S -PRECURSORMZ: 652.95324054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H5F19O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: HUWYPALAORLDSH-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -652.953 1000 - -NAME: PFOH-unsaturated; C17H5F21O4S -PRECURSORMZ: 702.95004698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H5F21O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: MFTPDZWQFMFYRP-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -702.95 1000 - -NAME: PFOH-unsaturated; C18H5F23O4S -PRECURSORMZ: 752.94685342 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H5F23O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: FEBYLIJDRDFFMW-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -752.947 1000 - -NAME: PFOH-unsaturated; C19H5F25O4S -PRECURSORMZ: 802.94365986 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H5F25O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: XMJPVAZSUURYTE-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -802.944 1000 - -NAME: PFOH-unsaturated; C20H5F27O4S -PRECURSORMZ: 852.9404663 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H5F27O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: GLKQCCOOSVSRBK-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -852.94 1000 - -NAME: PFOH-unsaturated; C21H5F29O4S -PRECURSORMZ: 902.93727274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H5F29O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: VHGJQKPASIKHPJ-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -902.937 1000 - -NAME: PFOH-unsaturated; C22H5F31O4S -PRECURSORMZ: 952.93407918 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H5F31O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: FDJQPAXBYKSZHT-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -952.934 1000 - -NAME: PFOH-unsaturated; C23H5F33O4S -PRECURSORMZ: 1002.93088562 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H5F33O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: BPJVMYQGQZHMMB-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1002.931 1000 - -NAME: PFOH-unsaturated; C24H5F35O4S -PRECURSORMZ: 1052.92769206 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H5F35O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: AIKIPAVGXLTVIO-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1052.928 1000 - -NAME: PFOH-unsaturated; C25H5F37O4S -PRECURSORMZ: 1102.9244985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H5F37O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: PVSXGXQGSZLVSS-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1102.924 1000 - -NAME: PFOH-unsaturated; C26H5F39O4S -PRECURSORMZ: 1152.92130494 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H5F39O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: NQKUPCYYOTULQQ-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1152.921 1000 - -NAME: PFOH-unsaturated; C27H5F41O4S -PRECURSORMZ: 1202.91811138 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H5F41O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: UUUGRRUPOLZEFQ-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1202.918 1000 - -NAME: PFOH-unsaturated; C28H5F43O4S -PRECURSORMZ: 1252.91491782 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H5F43O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: PJAMYFJCBJGTPR-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1252.915 1000 - -NAME: PFOH-unsaturated; C29H5F45O4S -PRECURSORMZ: 1302.91172426 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H5F45O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: CGTXJDKGRUSISS-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1302.912 1000 - -NAME: PFOH-unsaturated; C30H5F47O4S -PRECURSORMZ: 1352.9085307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H5F47O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: NMDDUNPRZLBDQZ-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1352.909 1000 - -NAME: PFOH-unsaturated; C31H5F49O4S -PRECURSORMZ: 1402.90533714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H5F49O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: RMAQZSMQJXGNBU-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1402.905 1000 - -NAME: PFOH-unsaturated; C32H5F51O4S -PRECURSORMZ: 1452.90214358 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H5F51O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: CLHQFGLYAZQSRK-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1452.902 1000 - -NAME: PFOH-unsaturated; C33H5F53O4S -PRECURSORMZ: 1502.89895002 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H5F53O4S -SMILES: O=S(=O)(O)C1=CC=C(OC(=C(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C=C1 -INCHIKEY: WJWXIHMVVUKKTF-FPLPWBNLSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFOH-unsaturated -Num Peaks: 4 -171.984 1000 -464.966 1000 -602.956 1000 -1502.899 1000 - -NAME: PFSA-Cl; C3HClF6O4S -PRECURSORMZ: 280.91155126 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HClF6O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: GMODCLMWODVJCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -100.961 1000 -280.912 1000 - -NAME: PFSA-Cl; C4HClF8O4S -PRECURSORMZ: 330.9083577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HClF8O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: ZWWFRPJDGNVUDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -150.958 1000 -330.908 1000 - -NAME: PFSA-Cl; C5HClF10O4S -PRECURSORMZ: 380.90516414 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF10O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: UCEJEFLWKHDVEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -200.955 1000 -380.905 1000 - -NAME: PFSA-Cl; C6HClF12O4S -PRECURSORMZ: 430.90197058 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: ZZYPOSNUZDGULH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -250.952 1000 -430.902 1000 - -NAME: PFSA-Cl; C7HClF14O4S -PRECURSORMZ: 480.89877702 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: BUWWFMBRFJILRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -300.948 1000 -480.899 1000 - -NAME: PFSA-Cl; C8HClF16O4S -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: JHDKFBZPGVSAGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: VCGKOUUIYCEOIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: FOGSGYNPXCWZEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: JVZOIOGMLPWAAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: JFGKLPUYULMABD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: DXYOYNYKMGAYTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: IQBSVRYSXMVCLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: MJWLTPCXCJMENW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: BABDYEZHBHMESU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: OHFKQFYDKAPTGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: DROUZRFMSLFIEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: WRSOVQJPZGQEEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: HQQCPMDYCWIUHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: VVEVRWJADREDQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)Cl -INCHIKEY: YLSRYMVWOLZYJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C4HClF8O4S -PRECURSORMZ: 330.9083577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HClF8O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WTEAMHMWBSPJED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -150.958 1000 -330.908 1000 - -NAME: PFSA-Cl; C5HClF10O4S -PRECURSORMZ: 380.90516414 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF10O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MPAMVHMRYJRZIX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -200.955 1000 -380.905 1000 - -NAME: PFSA-Cl; C6HClF12O4S -PRECURSORMZ: 430.90197058 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UELCLLJJDJRJNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -250.952 1000 -430.902 1000 - -NAME: PFSA-Cl; C7HClF14O4S -PRECURSORMZ: 480.89877702 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WGROTMKNRGETPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -300.948 1000 -480.899 1000 - -NAME: PFSA-Cl; C8HClF16O4S -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VMMHQCWVJQJCJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ABERDYYEXLYSCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QSTZTJSURINCDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QQBLEFQNFZWPSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SDSPJQAKDCJTPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JLIQKDVKXJCHQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SIHZKCWYQLPRQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HMQXLOUHMMVQJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OKEWGPQARMENAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BICNJPFYYOVEPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MMPUJDNPACUQPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SKSYDVNISRRXFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VAQXVVVFPVZLKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RKFULVINXSGGRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YXUNPNPXNNOOHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GBZVEVUMMAUQSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C5HClF10O4S -PRECURSORMZ: 380.90516414 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF10O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DJBYWNQKNRQZEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -200.955 1000 -380.905 1000 - -NAME: PFSA-Cl; C6HClF12O4S -PRECURSORMZ: 430.90197058 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FQCZAOVFXUUAHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -250.952 1000 -430.902 1000 - -NAME: PFSA-Cl; C7HClF14O4S -PRECURSORMZ: 480.89877702 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FRHKLFDQURUBLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -300.948 1000 -480.899 1000 - -NAME: PFSA-Cl; C8HClF16O4S -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NLMHJUSBMSIWAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZNEFWVXSRYJBBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BCVAOJCUGSMYEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SBCKRYCQBJUPPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VEKGIBIMYOSVAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RVHWOTZLMXLNAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WLEWKFCFLVIPEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QILVINXILOANDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YSBWGVKCWZFGGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WEFZKRJJMPFSMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VBRFBNWWLSNNQM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JWGDAKUNZPCXQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZDULAZVIZIABJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YPPBKAZIPBOABN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QBPJOPQHIWTMDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SQNCPMMLRCWCRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZGXBTKIYLWYTJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C6HClF12O4S -PRECURSORMZ: 430.90197058 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZXGFHSJKMPYQGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -250.952 1000 -430.902 1000 - -NAME: PFSA-Cl; C7HClF14O4S -PRECURSORMZ: 480.89877702 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XYRDZMSAYIMRTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -300.948 1000 -480.899 1000 - -NAME: PFSA-Cl; C8HClF16O4S -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YEJWEIVMXJVGMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JALJFNVMVHOWIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KDTQRQDDWJWIAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MOLVYDZZYAPJAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LYDNTMNVLZQIEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LQNXZJFEVOFBGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AIMIVYQJBLUYQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RGEAJDPZSNFNHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MYAXPWCDANSUSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PDKOFBASSIDIKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GIYMQRFEHCSXRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TYJRCSABYHAINZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GQVKWYFKLQDMNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GKNHRXXVJJFMFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GPWYWGWFUQUFIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HXIRSDNFLJSZCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OSVRAKDHAZTKDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DWZVQWLFVPRBGY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C7HClF14O4S -PRECURSORMZ: 480.89877702 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ORDXMQFNJXHVLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -300.948 1000 -480.899 1000 - -NAME: Perfluoro(2-((6-chlorohexyl)oxy)ethanesulfonic acid) -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GGOUUEMCWBTDMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GRWQCICUZTYMOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WWMHGBCSJDLTRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WDSHSMYZGLPONP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CVCIYPNISIJMHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LUWCSAOGRNBKED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FLDRGAQNSZWPRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XJIFAAJJONLCFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DMVNKSHRMDJGCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AFQMVARJTDXLMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LDKMWGFSFZFIFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OCPFTXCQKFGUAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XQMUSEXICIMLIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GALWIOMZNRZXCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JWAPAXPEOWNUCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KLCFYKITBFDATQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UAYGQSCJCQJLHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WLRLXOKNNBBCLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BGWPLCBSLLNUMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C8HClF16O4S -PRECURSORMZ: 530.89558346 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TWHMNVQHRITTRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -350.945 1000 -530.896 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BPKLDJPVABGUPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BTWBSNMLRZKYQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UMTFJUUOGQRVPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GFOHNISISIGNAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WKGNSTHMGIJAOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JDUWVIVATWMPDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QABITMNPXLEGHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XWPSGXXOQZCIOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZJGNYQAXYYHOQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XUHVCMWUMDHZFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AJTQMWYBCMOJFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GXSCYXGUMAUEHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HDKVMAFOZQPOQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DDFDTGCCOYRFMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZBDMUDYONSSFKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WDQDBDJEXKWKBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SGZWXGKCAQCIPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PHUSFNBVISACNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LMOLCXIUYPMLDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C9HClF18O4S -PRECURSORMZ: 580.8923899 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WIULAVMESNMKNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -400.942 1000 -580.892 1000 - -NAME: 2-[(8-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl)oxy]-1,1,2,2-tetrafluoroethanesulfonic acid -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SZVGIJOITCPDPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RCHGYIORSADFIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BEZKIXIJHCFOGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TZLZTUDRTCEPDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VBMABOBCJMFFJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XLCSEFRZFQTTEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DZRQOABQBQXLNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VFZUUKJTMULRNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NZOQAVQDDSJESR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QMGANAIOQQKCPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DBZQNHBRKBVMED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UCPGMVRXZHZHOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PVYXRDPVNYYNAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CLIRVWADYNXVSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GBVHTSDHXZGVCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WBELJNSPBPKSHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PVZHJBKFDSSJNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CXGYSBUSPGMSMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UECGEKBUOUBAAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C10HClF20O4S -PRECURSORMZ: 630.88919634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AYJJVUKLDSNMII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -450.939 1000 -630.889 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KARWVAKOXGORNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DAICNBLFFUUFEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CPRRKUGZFDLMEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DJPUJJKMQDPKBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XIHIWSOKUBEYIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VOJJGYBCYVAXEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PPXXUCCVERRDOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WADKGOITFDIQOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VYTZXLYWRBVCBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TXYRLWKADGRYCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PISMHUJHLQZLOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GIECAONLDUMVMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UGULUWONOFZWBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CPNJDFZYBDQSFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZQBVXXUTLABBFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XCVSCKSOWFYYMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VOEAEPKSEMIHNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BAKXBALDJDYTPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SVJZKLHXBIQWAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C11HClF22O4S -PRECURSORMZ: 680.88600278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BDWIZKXPRGYXBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -500.936 1000 -680.886 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LSKXVJXKXSXRPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HXFDNMXAIVQSEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ATZWSXQTDDHOAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JVPKAMOYNQOZAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FWDKFLSCVCSNTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KLNAUHWZDOFTIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UVGDXUGBDBMLGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GPYSUGFYWLQPTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KTPVKBQXEUFASB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GJHZUOJLBXHYLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JHJWPFCSLLZWAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RQXONWTZDQNTFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VEDKWOQTWQLYQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WLHAZEFMKYIJPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HRTULASSUKFACG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LCCLFQAUWPLCFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BFWOWDOHEOAYOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VVLLRXQYZOUAKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FQHYKLROPQXQPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C12HClF24O4S -PRECURSORMZ: 730.88280922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LAACIFMMKRUMLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -550.932 1000 -730.883 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KFJNMLVALLNXQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DRJDRQMFYCCLIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RXXTWQSVZJYKML-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OSAFTGVLPLDTOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ABZATIDIUQAWIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CRSYZGZGPPYNAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LMGLOVJDYQDLRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZNIFLRKRDBATAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GCLHKYQMPMXESC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DOCFYHYXOYCJCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KBZIWYVFYBFNRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CECXJBQEVXJKLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QMNCPJOWHQEWTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OWBNXQFJNSRXTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CEFNSMNVUPVWMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AJZVXXGAJMMTFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FKWPHQHPUTYFLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RZSZANIVRFLJDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MZMLJQXVLWWAMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C13HClF26O4S -PRECURSORMZ: 780.87961566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JSLBIXKPLDQONB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -600.929 1000 -780.88 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NXUVKNKDXJQOLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LPZRMRSEKUMGRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZNHVFTYHTAHELR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JOKHVZFMNPDELR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZXLAWLHCSDKREN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UPZPYSHNNJPSLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OIFICBQKONYKNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WCKOROFMXMEWCS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KLOZCUPYNSZULI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RZUOMELXFMGXIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CSHDCOHRGAHSOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WLKQIJVKBIILAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VHIGPNOFUNZBLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WGZCPYJZBFFTPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OXPXXWXZFYABRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KPLDWMSFSZLQLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TZGBSXQNZWKCOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CRTDYARRMWJKKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YOTPPCHRDOZHNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C14HClF28O4S -PRECURSORMZ: 830.8764221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZZIKVSAXDNSOJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -650.926 1000 -830.876 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LUWFTVMYPSQXJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XLSQZVRYCGUKCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CNUHJRVYRIXZJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZDPMTFUTMPIWTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BTAMYKUCEIBAKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GWKFKSGEPXQFJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JWWMMXXWLFXDBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RIBDMWGSRSCNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LCUJZIGCASQDDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZBSYTKUQWJHOTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OXBIAEURKULUDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GHOCALWXBPBOKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LGGIDJZUIMOXSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MWYGXPLWXHVSHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DURIATFHKNPNHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BFNALJQJBGGAAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QZOFRBSCCUBYKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SIGRPXVJUSQDPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MDFOUPFKKFVIEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C15HClF30O4S -PRECURSORMZ: 880.87322854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XOJXDACHCHSIKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -700.923 1000 -880.873 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RLFUEFCDKVSRJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WGABYPDHCMMLJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KZABLDGGWNRRHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RRQZEXDSVWFYJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DDWZWLRMYZQKQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XTJSPYGXIBBZID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MUZQBYIIFYMRCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QVNATLQDNSGYHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JSXZGYAOXBMMON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RQCPUGPJLUQSNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NXYCSZCXCWQQFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QEKGWVLGAVRMIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UQPXTNTXSCNEHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: STRDOCDRCPDNSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AACIRICWGVZOOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RBIIOIMZGNDFID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YZPMJNNCRFRMBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NDPKKKQUSWSJGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PXKGMVXFINGITO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C16HClF32O4S -PRECURSORMZ: 930.87003498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DXUYWDFNRFPGTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -750.92 1000 -930.87 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XLWNHXPOQUCYTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NWLYYYNMGXJIEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QWEXAOHIIHSWAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CFIMAEIFUSYWKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AOCAWTVMUHUSRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HBJQZOQDIOPRRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZVWTYDLYQNWGLP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DKXGMBFXGMCFKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SOVONBFWRDGWSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NZZOHFBCSVTYQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZOFBCMMNKVSBDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MPSHRIAKSPOJJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RHGJGTVVXSIDAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MCJWJFNPPVEMCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DUMMZQUGXMNINR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: STNVTWUQPFZIGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VYKXVHPJIJOYTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CHCWXWBKAVEPEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GYVQCNZEBPPYKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C17HClF34O4S -PRECURSORMZ: 980.86684142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XMTOPWSFYDPIGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -800.916 1000 -980.867 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FAVHEZOMFLEYSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WPXVDCIHCPHOGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RMANVWLIKRVYHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UOSJIXUKNPLCHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DCEJACWYJKFDDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DHQJKJJSWWZPAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UQDJDNHOAPWGHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WBVUYPWYAKLEMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BRKZTMQPAFZOQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KHHHNQBGDXHNGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DBHTWRHHSUYCNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RMXFPENJTSKJBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZTZDVJBKSRGNQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YHPLTWYAFVSLIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MEVISTUTTLGKIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BRMABCVJRQXQEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VWBXGMZSJCIZQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: IAQWRGNLJJIFHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C36HClF72O4S -PRECURSORMZ: 1930.80616378 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HClF72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XYJXGEBIQIONKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1750.856 1000 -1930.806 1000 - -NAME: PFSA-Cl; C18HClF36O4S -PRECURSORMZ: 1030.86364786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PQKPJFFRNPHRIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -850.913 1000 -1030.864 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: AXMGCSUTULMBCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HTGNJVMHKGALOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PHCLIHFBPKFBHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RFQZGSHMURXJOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VXNRRRBUXHDIMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZXDCHCAHHHDBLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SKYPTUPZLZYTJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UDZHIGXOZJPTRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UFNQDELMLBEWAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ARNFNBUOVDENNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RBDNEKNTVXYMMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PAMIPOJMOFBMMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GDWWKMUWONBJNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DRQDVOPUXXZBNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PCYFSFYZKDPWPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JMIMQPWQGYLFHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YLXNLFQPUOKVGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C36HClF72O4S -PRECURSORMZ: 1930.80616378 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HClF72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HRQLILLGXHFZBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1750.856 1000 -1930.806 1000 - -NAME: PFSA-Cl; C37HClF74O4S -PRECURSORMZ: 1980.80297022 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HClF74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: APIUKIARNKKJNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1800.853 1000 -1980.803 1000 - -NAME: PFSA-Cl; C19HClF38O4S -PRECURSORMZ: 1080.8604543 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XNECNOUAAOLNEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -900.91 1000 -1080.86 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZOTRUWFLCVPRSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YYAMRZIVOSFRRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ITMQSKDIRQCKJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TZEYAHBDQJIVPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DOVUAEKACGBNMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: USGNRZZSODKSIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NGYCLDODWSXZOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DTDQHNHJFJSZKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LAWAPMNBHVYMDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YHAVRPQWRLVAPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CJKLBPYZMOVMKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NMXXWTYHPIGHGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MZNBAYHYLGBAOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YTRGZVPGNJOFFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MZJZLVHBUUHLCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QDYGKMILDPPYRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C36HClF72O4S -PRECURSORMZ: 1930.80616378 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HClF72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LEVWRICLMWGPPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1750.856 1000 -1930.806 1000 - -NAME: PFSA-Cl; C37HClF74O4S -PRECURSORMZ: 1980.80297022 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HClF74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RSEBNPPHJDEPQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1800.853 1000 -1980.803 1000 - -NAME: PFSA-Cl; C38HClF76O4S -PRECURSORMZ: 2030.79977666 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HClF76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ODMFSBMNNPZION-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1850.849 1000 -2030.8 1000 - -NAME: PFSA-Cl; C20HClF40O4S -PRECURSORMZ: 1130.85726074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GFAVBXRNHKRVFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -950.907 1000 -1130.857 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XDIVMPVATGETBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NDBJTPWPOZLXNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WSVCFDSLIRQTAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VEGICWGLIHGPNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WWDDFCSTOKMZPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QZOQKSJLCVVWAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HRIBJXAFGBGQQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YFKAGJNJDYNMDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JDNVBXHTPGLSAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: GGSCVLSWWFCWBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OQQIEZPAKMROGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KPKDEHMAXOISCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UMTOLQGRYWJVIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DGDBKCOLNLIJTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BYSFCKYQURWKOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C36HClF72O4S -PRECURSORMZ: 1930.80616378 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HClF72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: IQEMQWSNSMKRJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1750.856 1000 -1930.806 1000 - -NAME: PFSA-Cl; C37HClF74O4S -PRECURSORMZ: 1980.80297022 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HClF74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KGOUSMANAMCGJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1800.853 1000 -1980.803 1000 - -NAME: PFSA-Cl; C38HClF76O4S -PRECURSORMZ: 2030.79977666 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HClF76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: FBMBCHYYDMZOPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1850.849 1000 -2030.8 1000 - -NAME: PFSA-Cl; C39HClF78O4S -PRECURSORMZ: 2080.7965831 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HClF78O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WQHPISPHJAQFMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1900.846 1000 -2080.797 1000 - -NAME: PFSA-Cl; C21HClF42O4S -PRECURSORMZ: 1180.85406718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HClF42O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VOVYJZYPASRTFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1000.904 1000 -1180.854 1000 - -NAME: PFSA-Cl; C22HClF44O4S -PRECURSORMZ: 1230.85087362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HClF44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OUFZKYNDOHURKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1050.9 1000 -1230.851 1000 - -NAME: PFSA-Cl; C23HClF46O4S -PRECURSORMZ: 1280.84768006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HClF46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HXIAOIHJZWGTEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1100.897 1000 -1280.848 1000 - -NAME: PFSA-Cl; C24HClF48O4S -PRECURSORMZ: 1330.8444865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HClF48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LEUDDDIWSJDHKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1150.894 1000 -1330.844 1000 - -NAME: PFSA-Cl; C25HClF50O4S -PRECURSORMZ: 1380.84129294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HClF50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: KWKLASGKORIEPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1200.891 1000 -1380.841 1000 - -NAME: PFSA-Cl; C26HClF52O4S -PRECURSORMZ: 1430.83809938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HClF52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: POPLRUVIDFBCDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1250.888 1000 -1430.838 1000 - -NAME: PFSA-Cl; C27HClF54O4S -PRECURSORMZ: 1480.83490582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HClF54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HDFPCYDYMWGCHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1300.885 1000 -1480.835 1000 - -NAME: PFSA-Cl; C28HClF56O4S -PRECURSORMZ: 1530.83171226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HClF56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: PTIOQAQJEQSTGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1350.881 1000 -1530.832 1000 - -NAME: PFSA-Cl; C29HClF58O4S -PRECURSORMZ: 1580.8285187 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HClF58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DMQAQKWMSOTOFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1400.878 1000 -1580.828 1000 - -NAME: PFSA-Cl; C30HClF60O4S -PRECURSORMZ: 1630.82532514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HClF60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HXNNVXIYBCVDGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1450.875 1000 -1630.825 1000 - -NAME: PFSA-Cl; C31HClF62O4S -PRECURSORMZ: 1680.82213158 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HClF62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: VWTRRPAGGRHIOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1500.872 1000 -1680.822 1000 - -NAME: PFSA-Cl; C32HClF64O4S -PRECURSORMZ: 1730.81893802 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HClF64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HHBCXODRAFSUJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1550.869 1000 -1730.819 1000 - -NAME: PFSA-Cl; C33HClF66O4S -PRECURSORMZ: 1780.81574446 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HClF66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NAWDJZGDQVVUPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1600.865 1000 -1780.816 1000 - -NAME: PFSA-Cl; C34HClF68O4S -PRECURSORMZ: 1830.8125509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HClF68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: BJXIQIAFVBZHIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1650.862 1000 -1830.812 1000 - -NAME: PFSA-Cl; C35HClF70O4S -PRECURSORMZ: 1880.80935734 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HClF70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZKASSPKLGVASEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1700.859 1000 -1880.809 1000 - -NAME: PFSA-Cl; C36HClF72O4S -PRECURSORMZ: 1930.80616378 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HClF72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: LTQNOOYELSUKDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1750.856 1000 -1930.806 1000 - -NAME: PFSA-Cl; C37HClF74O4S -PRECURSORMZ: 1980.80297022 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HClF74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JSUDWWGJNXJVAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1800.853 1000 -1980.803 1000 - -NAME: PFSA-Cl; C38HClF76O4S -PRECURSORMZ: 2030.79977666 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HClF76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: MOHIVUKXLARHEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1850.849 1000 -2030.8 1000 - -NAME: PFSA-Cl; C39HClF78O4S -PRECURSORMZ: 2080.7965831 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HClF78O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XEFBTXHOWXOCQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1900.846 1000 -2080.797 1000 - -NAME: PFSA-Cl; C40HClF80O4S -PRECURSORMZ: 2130.79338954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HClF80O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: NIVDBPXKEQNCCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -82.961 1000 -98.956 1000 -1950.843 1000 -2130.793 1000 - -NAME: PFSM-amine; C10H21F3N2O6S2 -PRECURSORMZ: 385.072037544 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H21F3N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)F -INCHIKEY: VOSZIMDPXNDDLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 4 -149.039 1000 -168.989 1000 -196.065 1000 -385.072 1000 - -NAME: PFSM-amine; C11H21F5N2O6S2 -PRECURSORMZ: 435.068843984 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H21F5N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: NKVDSHTXEABHQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 4 -149.039 1000 -168.989 1000 -196.065 1000 -435.069 1000 - -NAME: PFSM-amine; C12H21F7N2O6S2 -PRECURSORMZ: 485.065650424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H21F7N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIQYWSNOTCLLBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 4 -149.039 1000 -168.989 1000 -196.065 1000 -485.066 1000 - -NAME: PFSM-amine; C13H21F9N2O6S2 -PRECURSORMZ: 535.062456864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H21F9N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFGBBEUWMANCNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -535.062 1000 - -NAME: PFSM-amine; C14H21F11N2O6S2 -PRECURSORMZ: 585.059263304 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H21F11N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXSGTMGWSALGCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -585.059 1000 - -NAME: PFSM-amine; C15H21F13N2O6S2 -PRECURSORMZ: 635.056069744 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H21F13N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPCGTGMONUSERM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -635.056 1000 - -NAME: PFSM-amine; C16H21F15N2O6S2 -PRECURSORMZ: 685.052876184 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H21F15N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CQPFDNHDYHDOMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -685.053 1000 - -NAME: PFSM-amine; C17H21F17N2O6S2 -PRECURSORMZ: 735.049682624 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H21F17N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MILRLYBECGIHIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -735.05 1000 - -NAME: PFSM-amine; C18H21F19N2O6S2 -PRECURSORMZ: 785.046489064 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H21F19N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATUVTYZGVJQFQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -785.047 1000 - -NAME: PFSM-amine; C19H21F21N2O6S2 -PRECURSORMZ: 835.043295504 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H21F21N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NCTAJMGBCWVQBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -835.043 1000 - -NAME: PFSM-amine; C20H21F23N2O6S2 -PRECURSORMZ: 885.040101944 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H21F23N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ONCUFOXULSRXDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -885.04 1000 - -NAME: PFSM-amine; C21H21F25N2O6S2 -PRECURSORMZ: 935.036908384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H21F25N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUPOCBABBUGJEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -935.037 1000 - -NAME: PFSM-amine; C22H21F27N2O6S2 -PRECURSORMZ: 985.033714824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H21F27N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSPRJPXNDJDGBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -985.034 1000 - -NAME: PFSM-amine; C23H21F29N2O6S2 -PRECURSORMZ: 1035.030521264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H21F29N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZDUDKHBBMEYSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1035.031 1000 - -NAME: PFSM-amine; C24H21F31N2O6S2 -PRECURSORMZ: 1085.027327704 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H21F31N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SDRKRTYJBVMFDC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1085.027 1000 - -NAME: PFSM-amine; C25H21F33N2O6S2 -PRECURSORMZ: 1135.024134144 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H21F33N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKPHDRGHDSOXKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1135.024 1000 - -NAME: PFSM-amine; C26H21F35N2O6S2 -PRECURSORMZ: 1185.020940584 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H21F35N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBJRBEXGZQVJFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1185.021 1000 - -NAME: PFSM-amine; C27H21F37N2O6S2 -PRECURSORMZ: 1235.017747024 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H21F37N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WKICFYPJMMZMFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1235.018 1000 - -NAME: PFSM-amine; C28H21F39N2O6S2 -PRECURSORMZ: 1285.014553464 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H21F39N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DBWHHQYMIQZRFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1285.015 1000 - -NAME: PFSM-amine; C29H21F41N2O6S2 -PRECURSORMZ: 1335.011359904 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H21F41N2O6S2 -SMILES: O=S(=O)(O)CCCN(C(CO)CCN(C)C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKNRGFFWGGVQFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 5 -149.039 1000 -168.989 1000 -196.065 1000 -513.052 1000 -1335.011 1000 - -NAME: FT-PFSA; C3H5F3O3S -PRECURSORMZ: 176.98387439 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H5F3O3S -SMILES: O=S(=O)(O)CCC(F)(F)F -INCHIKEY: XKPFLKWPESVZJF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -137.979 1000 -141.017 1000 -157.985 1000 -158.993 1000 -176.984 1000 - -NAME: FT-PFSA; C4H5F5O3S -PRECURSORMZ: 226.98068083 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H5F5O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)F -INCHIKEY: POGJNMOVQNQIGY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -187.976 1000 -207.982 1000 -208.99 1000 -226.981 1000 - -NAME: FT-PFSA; C5H5F7O3S -PRECURSORMZ: 276.97748727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H5F7O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYWZQJRYOQITAK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -237.973 1000 -257.979 1000 -258.987 1000 -276.977 1000 - -NAME: 4:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 326.97429371 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H5F9O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXGIGTRUEITPSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -287.97 1000 -307.976 1000 -308.984 1000 -326.974 1000 - -NAME: FT-PFSA; C7H5F11O3S -PRECURSORMZ: 376.97110015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H5F11O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBTLKULFJCHRQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -337.966 1000 -357.973 1000 -358.981 1000 -376.971 1000 - -NAME: 6:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 426.96790659 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H5F13O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VIONGDJUYAYOPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -387.963 1000 -407.97 1000 -408.977 1000 -426.968 1000 - -NAME: 7:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 476.96471303 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H5F15O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OWABTPYVTDRCKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -437.96 1000 -457.966 1000 -458.974 1000 -476.965 1000 - -NAME: 8:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 526.96151947 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H5F17O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALVYVCQIFHTIRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -487.957 1000 -507.963 1000 -508.971 1000 -526.962 1000 - -NAME: FT-PFSA; C11H5F19O3S -PRECURSORMZ: 576.95832591 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H5F19O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGFVQBNLNBIJAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -537.954 1000 -557.96 1000 -558.968 1000 -576.958 1000 - -NAME: 10:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 626.95513235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H5F21O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJMAYLFJZQYRHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -587.951 1000 -607.957 1000 -608.965 1000 -626.955 1000 - -NAME: 12:2 Fluorotelomer sulfonic acid -PRECURSORMZ: 676.95193879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H5F23O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PILVZBNFPARZCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -637.947 1000 -657.954 1000 -658.961 1000 -676.952 1000 - -NAME: FT-PFSA; C14H5F25O3S -PRECURSORMZ: 726.94874523 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H5F25O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HROXNRPVGFCRKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -687.944 1000 -707.95 1000 -708.958 1000 -726.949 1000 - -NAME: FT-PFSA; C15H5F27O3S -PRECURSORMZ: 776.94555167 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H5F27O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWWPUIBCNCWRED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -737.941 1000 -757.947 1000 -758.955 1000 -776.946 1000 - -NAME: FT-PFSA; C16H5F29O3S -PRECURSORMZ: 826.94235811 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H5F29O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SEGVHCXRUVNVCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -787.938 1000 -807.944 1000 -808.952 1000 -826.942 1000 - -NAME: FT-PFSA; C17H5F31O3S -PRECURSORMZ: 876.93916455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H5F31O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZMHTXMSJEZWJHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -837.935 1000 -857.941 1000 -858.949 1000 -876.939 1000 - -NAME: FT-PFSA; C18H5F33O3S -PRECURSORMZ: 926.93597099 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H5F33O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFHLYTJEVQNNIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -887.931 1000 -907.938 1000 -908.945 1000 -926.936 1000 - -NAME: FT-PFSA; C19H5F35O3S -PRECURSORMZ: 976.93277743 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H5F35O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLVNPUBGCXDIRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -937.928 1000 -957.934 1000 -958.942 1000 -976.933 1000 - -NAME: FT-PFSA; C20H5F37O3S -PRECURSORMZ: 1026.92958387 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H5F37O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRUWCBWOPFBVFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -987.925 1000 -1007.931 1000 -1008.939 1000 -1026.93 1000 - -NAME: FT-PFSA; C21H5F39O3S -PRECURSORMZ: 1076.92639031 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H5F39O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJDPNGLDLLKODN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -1037.922 1000 -1057.928 1000 -1058.936 1000 -1076.926 1000 - -NAME: FT-PFSA; C22H5F41O3S -PRECURSORMZ: 1126.92319675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H5F41O3S -SMILES: O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SHFPPEVFPRXKDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-PFSA -Num Peaks: 7 -79.957 1000 -80.965 1000 -141.017 1000 -1087.919 1000 -1107.925 1000 -1108.933 1000 -1126.923 1000 - -NAME: PFAP-FT_diPAP; C6H9F6O4P -PRECURSORMZ: 289.00699012 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H9F6O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)F -INCHIKEY: CUIGEOXQGOPMKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -289.007 1000 - -NAME: PFAP-FT_diPAP; C7H9F8O4P -PRECURSORMZ: 339.00379656 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H9F8O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)F -INCHIKEY: SKWWQNWFDGQXAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -339.004 1000 - -NAME: PFAP-FT_diPAP; C8H9F10O4P -PRECURSORMZ: 389.000603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H9F10O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPRPFGDNLHUJEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -389.001 1000 - -NAME: PFAP-FT_diPAP; C9H9F12O4P -PRECURSORMZ: 438.99740944 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F12O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWIJBYLPZWXRPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -438.997 1000 - -NAME: PFAP-FT_diPAP; C10H9F14O4P -PRECURSORMZ: 488.99421588 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F14O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAORGZAEEWBJLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -488.994 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKFONXDUEGUFJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACKZPMOSQRYWIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJNWFSDTPARZAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHOXHLGRXXUASJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORZNZFQOSQGMHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRZFAQSWAILLSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGUMOVJIHNKXMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GLBXQJGIBPBUBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBCVZKGKTLVTHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIXGGXMTIWEWTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJYXDJLLXIEEQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUCKMOIWSBACQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPLXFGOEHFXVCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNUIGRDMFAONOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUJVCYLZBGQRPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C7H9F8O4P -PRECURSORMZ: 339.00379656 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H9F8O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)F -INCHIKEY: SKWWQNWFDGQXAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -339.004 1000 - -NAME: PFAP-FT_diPAP; C8H9F10O4P -PRECURSORMZ: 389.000603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H9F10O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)F -INCHIKEY: HJILFNNSMFGNHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -389.001 1000 - -NAME: PFAP-FT_diPAP; C9H9F12O4P -PRECURSORMZ: 438.99740944 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F12O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMDRAMSTHOFLSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -438.997 1000 - -NAME: PFAP-FT_diPAP; C10H9F14O4P -PRECURSORMZ: 488.99421588 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F14O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUTLPOYFPHRJQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -488.994 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SFVQWXXBDBFQOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTAUROJLCDYGKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUIMDCAAQLZHQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZGPQSVCUKFHJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDAPDTAJCWTLNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJJWGBHOYOMLST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRSWXGZQTVRRJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEYZTCLNVIHVGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDUSUUHMHDLBMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MRDKZEQDQVSPGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTESNSGDMTUHDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXXUIVCAZJYBEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEOGPPLMDAPJPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKKIMMWQDFCVQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAYAQRVDTLDLFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AITKPOIQERTFHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C8H9F10O4P -PRECURSORMZ: 389.000603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H9F10O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPRPFGDNLHUJEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -389.001 1000 - -NAME: PFAP-FT_diPAP; C9H9F12O4P -PRECURSORMZ: 438.99740944 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F12O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMDRAMSTHOFLSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -438.997 1000 - -NAME: PFAP-FT_diPAP; C10H9F14O4P -PRECURSORMZ: 488.99421588 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F14O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCOBLYHFEWKWBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -488.994 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IDBUYAJICSUCCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXRWLGGMKHUIIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCBNPTBTUAUDOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPTTZTFCHVJGCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGRKJGITRSTALV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYOKIRLWJNBGIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCCZUCNHOWXRKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LROXFLDIVSZPAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYUCLFGUYRLLAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPFHSISMNBBGMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDNIDJPTDIAPMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWSFPTPCUSJXBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRVJIQIMKNBBRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISTYBFVUDYOGEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDTBPYOWDXUOMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCPJVLPFQWAAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IELXTBHQIYKJMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C9H9F12O4P -PRECURSORMZ: 438.99740944 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F12O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWIJBYLPZWXRPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -438.997 1000 - -NAME: PFAP-FT_diPAP; C10H9F14O4P -PRECURSORMZ: 488.99421588 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F14O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RUTLPOYFPHRJQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -488.994 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IDBUYAJICSUCCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWCCNJKABGONRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZRSQWBNNSDSZCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTWBXVKDNXSYBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEJPZCQTFHQORR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYEQQMOBGPXCIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJFFBTOVWCUBJP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORPNFXRPZJTBPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLCOVEVCWDHDFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBDGCAPWTNYYDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FSMVLFYMPDFPJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUNOKTJXTUVLJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTFWEZQGVLZOIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNNJPMUBVLQJKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BHWGWZCBSYJBLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WACMSOKMIITBOT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNIREQDXQSYSJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCDOXYCEIGRVLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C10H9F14O4P -PRECURSORMZ: 488.99421588 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F14O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAORGZAEEWBJLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -488.994 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SFVQWXXBDBFQOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXRWLGGMKHUIIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZRSQWBNNSDSZCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSGGBPKSXRVOMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KRBMCAZAELXOIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: 5:2/7:2 di Polyfluorinated phosphate ester -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPBVKLKXKXUVBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXKLJHPLDNEIOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DETMLFOGZJPYSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBWSSCUXGCQRQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYUYVYIAOZNUEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHLMLBQVDJNVFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTBVPGMWZBUKHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBHXJCZRXRWLIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGQVSADILHBWQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGLHEYBOWICUQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQOXPHHTOPNZKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCZPQZFNSKOUCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQUMSXGFMOOAIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWJBZGOTVOICEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C11H9F16O4P -PRECURSORMZ: 538.99102232 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F16O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKFONXDUEGUFJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -538.991 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTAUROJLCDYGKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCBNPTBTUAUDOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTWBXVKDNXSYBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KRBMCAZAELXOIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: 6:2 Fluorotelomer phosphate diester -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDYYWMSLMLTXDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXRDPSYQOQYNEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: 6:2/8:2 Fluorotelomer phosphate diester -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHLRYLUKBJEYFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SFZMBZBMWXYGTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MPFJIKXMJNOIKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVIYPWZQUIIXRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UALHIOASAXAAKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXMYLWPEHHIYGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGUPXJJFBUEBQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCDJILMYQKICH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GABFJKGNILSUGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBHIZUSLJZRAKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLWTUERHGMEVQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOLBTIVMZHGZRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZTJFOHFEJLMQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C12H9F18O4P -PRECURSORMZ: 588.98782876 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F18O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACKZPMOSQRYWIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -588.988 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUIMDCAAQLZHQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPTTZTFCHVJGCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEJPZCQTFHQORR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: 5:2/7:2 di Polyfluorinated phosphate ester -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPBVKLKXKXUVBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PXRDPSYQOQYNEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: 7:2 Fluorotelomer phosphate diester -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJBCFHAFRXBPBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FTSBTLAKQQJSEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJDRPZIDBOAHTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSNACLOWLYXGFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMNORMHDEVRQLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NNWSMOYYTFGPLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NNLZNYURPGDBNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSAUIMGWQWOZSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKQAASUFBQBTLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IMKGMIJMVALJMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UKFFRGRABFEJBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEPBMEQIHUJGDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZIMMEDHVOPPAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQPXOXRAQWAFSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C13H9F20O4P -PRECURSORMZ: 638.9846352 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F20O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJNWFSDTPARZAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -638.985 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZGPQSVCUKFHJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGRKJGITRSTALV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYEQQMOBGPXCIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXKLJHPLDNEIOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: 6:2/8:2 Fluorotelomer phosphate diester -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHLRYLUKBJEYFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FTSBTLAKQQJSEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: 8:2 Fluorotelomer phosphate diester -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AFWOYEYXUDHGHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SSFXKNBJHICVLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl hydrogen phosphate -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BBDDRBGAFBSXRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDRGZHHZIKAJJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVOURUSKSCSCRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIQYBIQYZNXADY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PDIKHGPIAGKEHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJCYFDHOQNMGHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXFYRGNBCLJTQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFIIJJXMGSKQET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDZQKLRJYQFWSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJFUGRWFSNZOOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVGMQEAGZKCUEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C14H9F22O4P -PRECURSORMZ: 688.98144164 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F22O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHOXHLGRXXUASJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -688.981 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDAPDTAJCWTLNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYOKIRLWJNBGIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJFFBTOVWCUBJP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DETMLFOGZJPYSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SFZMBZBMWXYGTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJDRPZIDBOAHTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SSFXKNBJHICVLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPPHWXRTCDRBIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCQOCSNMVGXHLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGXKPLAKWWPORP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMPVNBOKOOEKBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQWMHEKYBDZRCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOQLMXDLTSVVLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOMQLJNLXRERAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INGJQHHDIFFRPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOECHGQBHHFSIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSUUCFPJHACCAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEORPGUMUFHQSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAKKWKQVGARDBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C15H9F24O4P -PRECURSORMZ: 738.97824808 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F24O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORZNZFQOSQGMHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -738.978 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJJWGBHOYOMLST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCCZUCNHOWXRKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORPNFXRPZJTBPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBWSSCUXGCQRQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MPFJIKXMJNOIKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSNACLOWLYXGFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl hydrogen phosphate -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BBDDRBGAFBSXRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCQOCSNMVGXHLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: 12:2 Fluorotelomer phosphate diester -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHENBBPEACDTCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSQPNUHOWWURGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUXUDURMFGXHCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBKZKRJFCFKLHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LILXAMOPSOQBRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCNAQCQPOZFHLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQHLPEOJLPITQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZUUWVMMPWMWHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBCMAGWYIJMLIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHRXLQLSXNIPRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PKEUWNRGQGANTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C16H9F26O4P -PRECURSORMZ: 788.97505452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F26O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRZFAQSWAILLSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -788.975 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRSWXGZQTVRRJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LROXFLDIVSZPAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLCOVEVCWDHDFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYUYVYIAOZNUEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVIYPWZQUIIXRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMNORMHDEVRQLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDRGZHHZIKAJJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGXKPLAKWWPORP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSQPNUHOWWURGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCKSNCAPJGICIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEEMSFIWMMTUKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVGMJNWFXNMMRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIGXDPKOBJQKHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYROMOXCVZOGEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEWWTOVZWLGFKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZZOLMUIKJVZYLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VXCMRPRWUYJFQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQMVULJZJMBFIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZRFBWMNIVZSDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C17H9F28O4P -PRECURSORMZ: 838.97186096 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F28O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGUMOVJIHNKXMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -838.972 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEYZTCLNVIHVGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYUCLFGUYRLLAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBDGCAPWTNYYDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHLMLBQVDJNVFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UALHIOASAXAAKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NNWSMOYYTFGPLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVOURUSKSCSCRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMPVNBOKOOEKBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUXUDURMFGXHCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEEMSFIWMMTUKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: Bis(2-(perfluorododecyl)ethyl) hydrogen phosphate -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRIQAVTVXOWEGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAZMLFKUELBWCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIQCKNFCYFAERI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SOBIZKVIYRHFMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVKZRHOBZSLZFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMVYEVAICPLMPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHYWPKURYVASAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STISIZFJGSESKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGTVFMDRKXREPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C18H9F30O4P -PRECURSORMZ: 888.9686674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F30O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GLBXQJGIBPBUBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -888.969 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDUSUUHMHDLBMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPFHSISMNBBGMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FSMVLFYMPDFPJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTBVPGMWZBUKHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXMYLWPEHHIYGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NNLZNYURPGDBNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIQYBIQYZNXADY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQWMHEKYBDZRCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBKZKRJFCFKLHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVGMJNWFXNMMRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAZMLFKUELBWCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYBYGZHBSDSBML-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMEOJZVFQNBSAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOKLDSUQXFSMSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DELDVAXQUIJYEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXXOOJQTAFXLLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSHUXPLBYBVEQO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QIABFXPAYCOEOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGGRWBCHJCHIHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C19H9F32O4P -PRECURSORMZ: 938.96547384 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F32O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBCVZKGKTLVTHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -938.965 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MRDKZEQDQVSPGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDNIDJPTDIAPMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUNOKTJXTUVLJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBHXJCZRXRWLIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGUPXJJFBUEBQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSAUIMGWQWOZSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PDIKHGPIAGKEHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOQLMXDLTSVVLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LILXAMOPSOQBRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIGXDPKOBJQKHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIQCKNFCYFAERI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMEOJZVFQNBSAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: Bis((perfluorotetradecyl)ethyl) hydrogen phosphate -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAPDLYGIEFOUOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFRCGMWTAZREQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMEFOGGSLCOIPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UROXAQVPAWICJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VKELMIDQAIOBKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPFJFBZUPJGPOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ADZYLAFEKMTGKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C20H9F34O4P -PRECURSORMZ: 988.96228028 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F34O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIXGGXMTIWEWTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -988.962 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTESNSGDMTUHDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWSFPTPCUSJXBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTFWEZQGVLZOIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGQVSADILHBWQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCDJILMYQKICH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKQAASUFBQBTLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJCYFDHOQNMGHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOMQLJNLXRERAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCNAQCQPOZFHLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYROMOXCVZOGEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SOBIZKVIYRHFMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOKLDSUQXFSMSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFRCGMWTAZREQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WGDXFVKTEWTPOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPRHLCVFWBGFJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGGOSLJPESIVTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XDTOSOFLMGCFSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVWJYWJBESMXRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYFKQAYBYJYGHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C21H9F36O4P -PRECURSORMZ: 1038.95908672 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F36O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJYXDJLLXIEEQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1038.959 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXXUIVCAZJYBEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRVJIQIMKNBBRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNNJPMUBVLQJKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGLHEYBOWICUQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GABFJKGNILSUGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IMKGMIJMVALJMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXFYRGNBCLJTQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INGJQHHDIFFRPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQHLPEOJLPITQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEWWTOVZWLGFKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVKZRHOBZSLZFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DELDVAXQUIJYEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMEFOGGSLCOIPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPRHLCVFWBGFJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: Bis((perfluorohexadecyl)ethyl) hydrogen phosphate -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWTYLCUAYINOEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAYZDRORLSGLER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLDVUAVCIXCJQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHCCZDVIUAWUFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C40H9F74O4P -PRECURSORMZ: 1988.89840908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H9F74O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYFIOPZPSDHUFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1988.898 1000 - -NAME: PFAP-FT_diPAP; C22H9F38O4P -PRECURSORMZ: 1088.95589316 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F38O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUCKMOIWSBACQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1088.956 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEOGPPLMDAPJPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISTYBFVUDYOGEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BHWGWZCBSYJBLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQOXPHHTOPNZKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBHIZUSLJZRAKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UKFFRGRABFEJBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFIIJJXMGSKQET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WOECHGQBHHFSIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZUUWVMMPWMWHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZZOLMUIKJVZYLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMVYEVAICPLMPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXXOOJQTAFXLLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UROXAQVPAWICJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGGOSLJPESIVTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RAYZDRORLSGLER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCKIMBFUJHSHHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ROESGFHBJCELHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C40H9F74O4P -PRECURSORMZ: 1988.89840908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H9F74O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HUAMRZPCWFMEKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1988.898 1000 - -NAME: PFAP-FT_diPAP; C41H9F76O4P -PRECURSORMZ: 2038.89521552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H9F76O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQHTZGPZEZVXQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2038.895 1000 - -NAME: PFAP-FT_diPAP; C23H9F40O4P -PRECURSORMZ: 1138.9526996 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F40O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPLXFGOEHFXVCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1138.953 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKKIMMWQDFCVQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDTBPYOWDXUOMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WACMSOKMIITBOT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCZPQZFNSKOUCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLWTUERHGMEVQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEPBMEQIHUJGDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDZQKLRJYQFWSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSUUCFPJHACCAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBCMAGWYIJMLIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VXCMRPRWUYJFQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHYWPKURYVASAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSHUXPLBYBVEQO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VKELMIDQAIOBKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XDTOSOFLMGCFSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLDVUAVCIXCJQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ROESGFHBJCELHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C40H9F74O4P -PRECURSORMZ: 1988.89840908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H9F74O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSEUUHJACOWEAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1988.898 1000 - -NAME: PFAP-FT_diPAP; C41H9F76O4P -PRECURSORMZ: 2038.89521552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H9F76O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHQZITYEEYJDHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2038.895 1000 - -NAME: PFAP-FT_diPAP; C42H9F78O4P -PRECURSORMZ: 2088.89202196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H9F78O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NDPMAUDTMZMSPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2088.892 1000 - -NAME: PFAP-FT_diPAP; C24H9F42O4P -PRECURSORMZ: 1188.94950604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F42O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNUIGRDMFAONOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1188.949 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAYAQRVDTLDLFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCPJVLPFQWAAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNIREQDXQSYSJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQUMSXGFMOOAIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOLBTIVMZHGZRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZIMMEDHVOPPAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJFUGRWFSNZOOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEORPGUMUFHQSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHRXLQLSXNIPRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQMVULJZJMBFIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STISIZFJGSESKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QIABFXPAYCOEOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPFJFBZUPJGPOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVWJYWJBESMXRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHCCZDVIUAWUFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C40H9F74O4P -PRECURSORMZ: 1988.89840908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H9F74O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HUAMRZPCWFMEKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1988.898 1000 - -NAME: PFAP-FT_diPAP; C41H9F76O4P -PRECURSORMZ: 2038.89521552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H9F76O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHQZITYEEYJDHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2038.895 1000 - -NAME: PFAP-FT_diPAP; C42H9F78O4P -PRECURSORMZ: 2088.89202196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H9F78O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMLDTNOPBUIZGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2088.892 1000 - -NAME: PFAP-FT_diPAP; C43H9F80O4P -PRECURSORMZ: 2138.8888284 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H9F80O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLAMOKSFXPVVCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2138.889 1000 - -NAME: PFAP-FT_diPAP; C25H9F44O4P -PRECURSORMZ: 1238.94631248 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F44O4P -SMILES: O=P(O)(OCCC(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUJVCYLZBGQRPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1238.946 1000 - -NAME: PFAP-FT_diPAP; C26H9F46O4P -PRECURSORMZ: 1288.94311892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H9F46O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AITKPOIQERTFHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1288.943 1000 - -NAME: PFAP-FT_diPAP; C27H9F48O4P -PRECURSORMZ: 1338.93992536 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H9F48O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IELXTBHQIYKJMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1338.94 1000 - -NAME: PFAP-FT_diPAP; C28H9F50O4P -PRECURSORMZ: 1388.9367318 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H9F50O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCDOXYCEIGRVLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1388.937 1000 - -NAME: PFAP-FT_diPAP; C29H9F52O4P -PRECURSORMZ: 1438.93353824 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H9F52O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWJBZGOTVOICEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1438.934 1000 - -NAME: PFAP-FT_diPAP; C30H9F54O4P -PRECURSORMZ: 1488.93034468 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H9F54O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZTJFOHFEJLMQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1488.93 1000 - -NAME: PFAP-FT_diPAP; C31H9F56O4P -PRECURSORMZ: 1538.92715112 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H9F56O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQPXOXRAQWAFSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1538.927 1000 - -NAME: PFAP-FT_diPAP; C32H9F58O4P -PRECURSORMZ: 1588.92395756 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H9F58O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVGMQEAGZKCUEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1588.924 1000 - -NAME: PFAP-FT_diPAP; C33H9F60O4P -PRECURSORMZ: 1638.920764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H9F60O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAKKWKQVGARDBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1638.921 1000 - -NAME: PFAP-FT_diPAP; C34H9F62O4P -PRECURSORMZ: 1688.91757044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H9F62O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PKEUWNRGQGANTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1688.918 1000 - -NAME: PFAP-FT_diPAP; C35H9F64O4P -PRECURSORMZ: 1738.91437688 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H9F64O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZRFBWMNIVZSDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1738.914 1000 - -NAME: PFAP-FT_diPAP; C36H9F66O4P -PRECURSORMZ: 1788.91118332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H9F66O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGTVFMDRKXREPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1788.911 1000 - -NAME: PFAP-FT_diPAP; C37H9F68O4P -PRECURSORMZ: 1838.90798976 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H9F68O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGGRWBCHJCHIHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1838.908 1000 - -NAME: PFAP-FT_diPAP; C38H9F70O4P -PRECURSORMZ: 1888.9047962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H9F70O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ADZYLAFEKMTGKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1888.905 1000 - -NAME: PFAP-FT_diPAP; C39H9F72O4P -PRECURSORMZ: 1938.90160264 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H9F72O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYFKQAYBYJYGHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1938.902 1000 - -NAME: PFAP-FT_diPAP; C40H9F74O4P -PRECURSORMZ: 1988.89840908 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H9F74O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYFIOPZPSDHUFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1988.898 1000 - -NAME: PFAP-FT_diPAP; C41H9F76O4P -PRECURSORMZ: 2038.89521552 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H9F76O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQHTZGPZEZVXQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2038.895 1000 - -NAME: PFAP-FT_diPAP; C42H9F78O4P -PRECURSORMZ: 2088.89202196 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H9F78O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NDPMAUDTMZMSPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2088.892 1000 - -NAME: PFAP-FT_diPAP; C43H9F80O4P -PRECURSORMZ: 2138.8888284 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H9F80O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MLAMOKSFXPVVCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2138.889 1000 - -NAME: PFAP-FT_diPAP; C44H9F82O4P -PRECURSORMZ: 2188.88563484 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H9F82O4P -SMILES: O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSIJYZDMWZJZLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_diPAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -2188.886 1000 - -NAME: Difluoro(perfluoromethoxy)acetic acid -PRECURSORMZ: 178.97730999 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF5O3 -SMILES: O=C(O)C(F)(F)OC(F)(F)F -INCHIKEY: IHYMJUVQLSNPPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 3 -84.991 1000 -134.987 1000 -178.977 1000 - -NAME: Per?uoro-3,5-dioxahexanoic acid -PRECURSORMZ: 244.96903106 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O4 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: GCSHTDCBGCURHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 5 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -244.969 1000 - -NAME: Perfluoro-3,5,7-trioxaoctanoic acid -PRECURSORMZ: 310.96075213 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O5 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: SJKDXZGLKADOQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 5 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -310.961 1000 - -NAME: Per?uoro-3,5,7,9-butaoxadecanoic acid -PRECURSORMZ: 376.9524732 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O6 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: RVMKCACFKFAJPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 5 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -376.952 1000 - -NAME: Perfluoro-3,5,7,9,11-pentaoxadodecanoic acid -PRECURSORMZ: 442.94419427 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O7 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: FVHYBZSZYQKTPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 5 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -442.944 1000 - -NAME: PFCA-ether; C8HF15O8 -PRECURSORMZ: 508.93591534 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O8 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: FWJOJIZCBJNTLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 5 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -508.936 1000 - -NAME: PFCA-ether; C9HF17O9 -PRECURSORMZ: 574.92763641 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O9 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: LVVQFQOROJYUKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 6 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -574.928 1000 - -NAME: PFCA-ether; C10HF19O10 -PRECURSORMZ: 640.91935748 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O10 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: PLUOJRDDOKOJAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 7 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -640.919 1000 - -NAME: PFCA-ether; C11HF21O11 -PRECURSORMZ: 706.91107855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O11 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: PUVJYKFHJJKWGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 7 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -706.911 1000 - -NAME: PFCA-ether; C12HF23O12 -PRECURSORMZ: 772.90279962 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O12 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: LMCKJMBEFITRBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 8 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -772.903 1000 - -NAME: PFCA-ether; C13HF25O13 -PRECURSORMZ: 838.89452069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O13 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: IRTXXCHNMLGRFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -838.895 1000 - -NAME: PFCA-ether; C14HF27O14 -PRECURSORMZ: 904.88624176 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O14 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: JPXLIUZDJZOGOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -904.886 1000 - -NAME: PFCA-ether; C15HF29O15 -PRECURSORMZ: 970.87796283 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O15 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: VGLYUOIRKYMEOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -970.878 1000 - -NAME: PFCA-ether; C16HF31O16 -PRECURSORMZ: 1036.8696839 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O16 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: SOEUWNSCLLPAQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1036.87 1000 - -NAME: PFCA-ether; C17HF33O17 -PRECURSORMZ: 1102.86140497 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O17 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: CDTJBKQLVUXRBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1102.861 1000 - -NAME: PFCA-ether; C18HF35O18 -PRECURSORMZ: 1168.85312604 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O18 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: XZXSLIAVZXJVLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1168.853 1000 - -NAME: PFCA-ether; C19HF37O19 -PRECURSORMZ: 1234.84484711 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O19 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: PQJFECKMMITXKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1234.845 1000 - -NAME: PFCA-ether; C20HF39O20 -PRECURSORMZ: 1300.83656818 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O20 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: CTIHXPNWPMXCFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1300.837 1000 - -NAME: PFCA-ether; C21HF41O21 -PRECURSORMZ: 1366.82828925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O21 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: QYAQVOSCCTXFNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1366.828 1000 - -NAME: PFCA-ether; C22HF43O22 -PRECURSORMZ: 1432.82001032 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O22 -SMILES: O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: VKXMZHZWINWCFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 9 -84.991 1000 -134.987 1000 -184.984 1000 -234.981 1000 -534.962 1000 -584.959 1000 -734.949 1000 -778.939 1000 -1432.82 1000 - -NAME: PFSA-Cl; CHClF2O3S -PRECURSORMZ: 164.92302375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CHClF2O3S -SMILES: O=S(=O)(O)C(F)(F)Cl -INCHIKEY: TWKROPVRPFHDSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 4 -79.957 1000 -79.957 1000 -98.956 1000 -164.923 1000 - -NAME: PFSA-Cl; C2HClF4O3S -PRECURSORMZ: 214.91983019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HClF4O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)Cl -INCHIKEY: JMZQNDHPXVHWLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -79.957 1000 -98.956 1000 -179.951 1000 -214.92 1000 - -NAME: PFSA-Cl; C3HClF6O3S -PRECURSORMZ: 264.91663663 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HClF6O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SHLUTINAJLYDBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -79.957 1000 -98.956 1000 -179.951 1000 -264.917 1000 - -NAME: PFSA-Cl; C4HClF8O3S -PRECURSORMZ: 314.91344307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HClF8O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OHAIKNWEUSARCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -79.957 1000 -98.956 1000 -179.951 1000 -314.913 1000 - -NAME: PFSA-Cl; C5HClF10O3S -PRECURSORMZ: 364.91024951 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF10O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UTBIDJZQKGZADY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -79.957 1000 -98.956 1000 -179.951 1000 -364.91 1000 - -NAME: 6-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-hexanesulfonic acid -PRECURSORMZ: 414.90705595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QRDKQUNPSJJDAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -414.907 1000 - -NAME: PFSA-Cl; C7HClF14O3S -PRECURSORMZ: 464.90386239 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UIXKOWGEOXTTPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -179.951 1000 -464.904 1000 - -NAME: 8-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1-octanesulfonic acid -PRECURSORMZ: 514.90066883 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TXNZTTQBKZRWQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -229.948 1000 -514.901 1000 - -NAME: PFSA-Cl; C9HClF18O3S -PRECURSORMZ: 564.89747527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QXAZFKUIYSWZRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -279.945 1000 -564.897 1000 - -NAME: PFSA-Cl; C10HClF20O3S -PRECURSORMZ: 614.89428171 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RIXCGLWWQLVDTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -329.941 1000 -614.894 1000 - -NAME: PFSA-Cl; C11HClF22O3S -PRECURSORMZ: 664.89108815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WGGDTGSGCHBNSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -379.938 1000 -664.891 1000 - -NAME: PFSA-Cl; C12HClF24O3S -PRECURSORMZ: 714.88789459 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YCEDQUBECPMRPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -429.935 1000 -714.888 1000 - -NAME: PFSA-Cl; C13HClF26O3S -PRECURSORMZ: 764.88470103 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WXMZPDRMPIWIEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -479.932 1000 -764.885 1000 - -NAME: PFSA-Cl; C14HClF28O3S -PRECURSORMZ: 814.88150747 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JYMMVEZJTPYGSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -529.929 1000 -814.882 1000 - -NAME: PFSA-Cl; C15HClF30O3S -PRECURSORMZ: 864.87831391 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: IJSLVDMYIPEKSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -579.925 1000 -864.878 1000 - -NAME: PFSA-Cl; C16HClF32O3S -PRECURSORMZ: 914.87512035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CAJGLYJSWHBMTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -629.922 1000 -914.875 1000 - -NAME: PFSA-Cl; C17HClF34O3S -PRECURSORMZ: 964.87192679 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XGCXJZVZIILMPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -679.919 1000 -964.872 1000 - -NAME: PFSA-Cl; C18HClF36O3S -PRECURSORMZ: 1014.86873323 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZAAXNHCPNYTTNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -729.916 1000 -1014.869 1000 - -NAME: PFSA-Cl; C19HClF38O3S -PRECURSORMZ: 1064.86553967 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HNJSXIJNYUNIRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -779.913 1000 -1064.866 1000 - -NAME: PFSA-Cl; C20HClF40O3S -PRECURSORMZ: 1114.86234611 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DYLGSGYYYOCZQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 5 -79.957 1000 -98.956 1000 -179.951 1000 -829.909 1000 -1114.862 1000 - -NAME: PFSM-amine; C6H13F3N2O2S -PRECURSORMZ: 233.057708044 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H13F3N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)F -INCHIKEY: UUKVMFJGKXUQNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -233.058 1000 - -NAME: PFSM-amine; C7H13F5N2O2S -PRECURSORMZ: 283.054514484 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H13F5N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)F -INCHIKEY: NUDDWLRMCQRPJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -283.055 1000 - -NAME: PFSM-amine; C8H13F7N2O2S -PRECURSORMZ: 333.051320924 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H13F7N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MHWKVXOZNXDWGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -333.051 1000 - -NAME: Perfluorobutane sulfonamido amine -PRECURSORMZ: 383.048127364 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H13F9N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMRMVBVJGSKMEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -383.048 1000 - -NAME: Perfluoropentane sulfonamido amine -PRECURSORMZ: 433.044933804 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H13F11N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGJZPFMDBNZBTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -433.045 1000 - -NAME: Perfluorohexane sulfonamido amine -PRECURSORMZ: 483.041740244 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H13F13N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INDOGKYZYLAGEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -483.042 1000 - -NAME: Perfluoroheptane sulfonamido amine -PRECURSORMZ: 533.038546684 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H13F15N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RFJQYRXZGNILIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -533.039 1000 - -NAME: Perfluorooctane sulfonamido amine -PRECURSORMZ: 583.035353124 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H13F17N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSJXTBMNRCTIDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -583.035 1000 - -NAME: PFSM-amine; C14H13F19N2O2S -PRECURSORMZ: 633.032159564 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H13F19N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TVLJAIBTBKYAFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -633.032 1000 - -NAME: PFSM-amine; C15H13F21N2O2S -PRECURSORMZ: 683.028966004 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H13F21N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHPQMFPGKHMCPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -683.029 1000 - -NAME: PFSM-amine; C16H13F23N2O2S -PRECURSORMZ: 733.025772444 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H13F23N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KPUGEISSBCTPLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -733.026 1000 - -NAME: PFSM-amine; C17H13F25N2O2S -PRECURSORMZ: 783.022578884 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H13F25N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAJXAOGBSGLQAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -783.023 1000 - -NAME: PFSM-amine; C18H13F27N2O2S -PRECURSORMZ: 833.019385324 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H13F27N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQUXSVUOEXXMIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -833.019 1000 - -NAME: PFSM-amine; C19H13F29N2O2S -PRECURSORMZ: 883.016191764 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H13F29N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFCGXJUNWWXXLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -883.016 1000 - -NAME: PFSM-amine; C20H13F31N2O2S -PRECURSORMZ: 933.012998204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H13F31N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBPFISXTMPFMPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -933.013 1000 - -NAME: PFSM-amine; C21H13F33N2O2S -PRECURSORMZ: 983.009804644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H13F33N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLLHPMBCANOSFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -983.01 1000 - -NAME: PFSM-amine; C22H13F35N2O2S -PRECURSORMZ: 1033.006611084 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H13F35N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SOYBCPRAEXPERE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -1033.007 1000 - -NAME: PFSM-amine; C23H13F37N2O2S -PRECURSORMZ: 1083.003417524 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H13F37N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KSYDJAZWTWSTDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -1083.003 1000 - -NAME: PFSM-amine; C24H13F39N2O2S -PRECURSORMZ: 1133.000223964 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H13F39N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMNCIOVOFWBONO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -1133 1000 - -NAME: PFSM-amine; C25H13F41N2O2S -PRECURSORMZ: 1182.997030404 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H13F41N2O2S -SMILES: O=S(=O)(NCCCN(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVHCAXXWTQIBED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-amine -Num Peaks: 3 -118.993 1000 -168.989 1000 -1182.997 1000 - -NAME: FT-sulfone; C6H9F3O4S -PRECURSORMZ: 233.01008916 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H9F3O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)F -INCHIKEY: FTHRJQNFESLACH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 4 -82.961 1000 -136.991 1000 -216.989 1000 -233.01 1000 - -NAME: FT-sulfone; C7H9F5O4S -PRECURSORMZ: 283.0068956 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H9F5O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)F -INCHIKEY: DYLSUONSWDIYHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 7 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -283.007 1000 - -NAME: FT-sulfone; C8H9F7O4S -PRECURSORMZ: 333.00370204 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H9F7O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNSTZXYLAICKDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 8 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -333.004 1000 - -NAME: FT-sulfone; C9H9F9O4S -PRECURSORMZ: 383.00050848 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F9O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PRLIBGCRDRLDIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 8 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -383.001 1000 - -NAME: FT-sulfone; C10H9F11O4S -PRECURSORMZ: 432.99731492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F11O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZNVYDBZNDMGNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 8 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -432.997 1000 - -NAME: FT-sulfone; C11H9F13O4S -PRECURSORMZ: 482.99412136 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F13O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DJIXHYAJLARCOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -482.994 1000 - -NAME: FT-sulfone; C12H9F15O4S -PRECURSORMZ: 532.9909278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F15O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCYGACSQAOTMJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -532.991 1000 - -NAME: FT-sulfone; C13H9F17O4S -PRECURSORMZ: 582.98773424 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F17O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWVKFEADLJWCEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -582.988 1000 - -NAME: FT-sulfone; C14H9F19O4S -PRECURSORMZ: 632.98454068 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F19O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CIELJIAVMYVVRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -632.985 1000 - -NAME: FT-sulfone; C15H9F21O4S -PRECURSORMZ: 682.98134712 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F21O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PJLKPKUEBLAJTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -682.981 1000 - -NAME: FT-sulfone; C16H9F23O4S -PRECURSORMZ: 732.97815356 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F23O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKAPPWNIZKCUEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -732.978 1000 - -NAME: FT-sulfone; C17H9F25O4S -PRECURSORMZ: 782.97496 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F25O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ONQZKTOLRRSSPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -782.975 1000 - -NAME: FT-sulfone; C18H9F27O4S -PRECURSORMZ: 832.97176644 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F27O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DVWRWSCWMRAAES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -832.972 1000 - -NAME: FT-sulfone; C19H9F29O4S -PRECURSORMZ: 882.96857288 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F29O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MFLUFARFVCVNEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -882.969 1000 - -NAME: FT-sulfone; C20H9F31O4S -PRECURSORMZ: 932.96537932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F31O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXTKGUHRICLYFN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -932.965 1000 - -NAME: FT-sulfone; C21H9F33O4S -PRECURSORMZ: 982.96218576 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F33O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FNVFNGHAMHZPCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -982.962 1000 - -NAME: FT-sulfone; C22H9F35O4S -PRECURSORMZ: 1032.9589922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F35O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FHQNINCANFDOHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -1032.959 1000 - -NAME: FT-sulfone; C23H9F37O4S -PRECURSORMZ: 1082.95579864 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F37O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODCUAWKYKRRKFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -1082.956 1000 - -NAME: FT-sulfone; C24H9F39O4S -PRECURSORMZ: 1132.95260508 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F39O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXWTVIZJZGAYIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -1132.953 1000 - -NAME: FT-sulfone; C25H9F41O4S -PRECURSORMZ: 1182.94941152 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F41O4S -SMILES: O=C(O)CCS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LKBRGRYIQQAKSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfone -Num Peaks: 9 -82.961 1000 -136.991 1000 -216.989 1000 -254.986 1000 -266.986 1000 -282.983 1000 -286.992 1000 -482.994 1000 -1182.949 1000 - -NAME: PFAP-FT_PAP; C3H6F3O3P -PRECURSORMZ: 176.993390725 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H6F3O3P -SMILES: O=P(O)(O)CCC(F)(F)F -INCHIKEY: IEMJMAZDNMXECD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -176.993 1000 - -NAME: PFAP-FT_PAP; C4H6F5O3P -PRECURSORMZ: 226.990197165 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H6F5O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)F -INCHIKEY: GIJAXEVOYIFEGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -226.99 1000 - -NAME: PFAP-FT_PAP; C5H6F7O3P -PRECURSORMZ: 276.987003605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H6F7O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HHUXJTBNNYGLPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -276.987 1000 - -NAME: (3,3,4,4,5,5,6,6,6-Nonafluorohexyl)phosphonic acid -PRECURSORMZ: 326.983810045 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F9O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGHHNAZKTIELTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -326.984 1000 - -NAME: PFAP-FT_PAP; C7H6F11O3P -PRECURSORMZ: 376.980616485 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H6F11O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCBOVTOMIWGLEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -376.981 1000 - -NAME: 2-(Perfluorohexyl)ethylphosphonic acid -PRECURSORMZ: 426.977422925 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H6F13O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEXIXSRZQUFPIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -426.977 1000 - -NAME: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl)phosphonic acid -PRECURSORMZ: 476.974229365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H6F15O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVQMYDZWOXOBMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -476.974 1000 - -NAME: ((Perfluorooctyl)ethyl)phosphonic acid -PRECURSORMZ: 526.971035805 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H6F17O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CETXMCMQEXPPLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -526.971 1000 - -NAME: PFAP-FT_PAP; C11H6F19O3P -PRECURSORMZ: 576.967842245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H6F19O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUHIRAZYZGIVDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -576.968 1000 - -NAME: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl)phosphonic acid -PRECURSORMZ: 626.964648685 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H6F21O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMWXDQPVJHEZJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -626.965 1000 - -NAME: PFAP-FT_PAP; C13H6F23O3P -PRECURSORMZ: 676.961455125 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H6F23O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQKSSIGNDFGGER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -676.961 1000 - -NAME: (3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Pentacosafluorotetradecyl)phosphonic acid -PRECURSORMZ: 726.958261565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H6F25O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKOGAQUJJHTCEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -726.958 1000 - -NAME: PFAP-FT_PAP; C15H6F27O3P -PRECURSORMZ: 776.955068005 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H6F27O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUIQZCSRYPEWQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -776.955 1000 - -NAME: PFAP-FT_PAP; C16H6F29O3P -PRECURSORMZ: 826.951874445 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H6F29O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GUUJBXAAYZRYSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -826.952 1000 - -NAME: PFAP-FT_PAP; C17H6F31O3P -PRECURSORMZ: 876.948680885 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H6F31O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABAGBSQGDLSIBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -876.949 1000 - -NAME: PFAP-FT_PAP; C18H6F33O3P -PRECURSORMZ: 926.945487325 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H6F33O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOWHJOGRSGLVDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -926.945 1000 - -NAME: PFAP-FT_PAP; C19H6F35O3P -PRECURSORMZ: 976.942293765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H6F35O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GBGPTAVMGRNPKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -976.942 1000 - -NAME: PFAP-FT_PAP; C20H6F37O3P -PRECURSORMZ: 1026.939100205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H6F37O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCIYHZPXVCRQQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1026.939 1000 - -NAME: PFAP-FT_PAP; C21H6F39O3P -PRECURSORMZ: 1076.935906645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H6F39O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGEUPHUVILECKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1076.936 1000 - -NAME: PFAP-FT_PAP; C22H6F41O3P -PRECURSORMZ: 1126.932713085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H6F41O3P -SMILES: O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLGFSFPFAIRAFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-FT_PAP -Num Peaks: 3 -78.959 1000 -96.97 1000 -1126.933 1000 - -NAME: Perfluoro-2-(perfluoromethoxy)propanoic acid -PRECURSORMZ: 228.97411643 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF7O3 -SMILES: O=C(O)C(F)(OC(F)(F)F)C(F)(F)F -INCHIKEY: JFIQYUFQLKYFPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -184.984 1000 -228.974 1000 - -NAME: 2,3,3,3-Tetrafluoro-2-(pentafluoroethoxy)propanoic acid -PRECURSORMZ: 278.97092287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF9O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: MAYCVDQHBUQQFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -234.981 1000 -278.971 1000 - -NAME: Perfluoro-2-methyl-3-oxahexanoic acid -PRECURSORMZ: 328.96772931 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: CSEBNABAWMZWIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -284.978 1000 -328.968 1000 - -NAME: 2,3,3,3-Tetrafluoro-2-(nonafluorobutoxy)propanoic acid -PRECURSORMZ: 378.96453575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: FVFNWXWHNHZNFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -334.975 1000 -378.965 1000 - -NAME: Perfluoro-2-[(perfluoropentyl)oxy]propanoic acid -PRECURSORMZ: 428.96134219 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: JEDHLIXWSMGAEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -384.972 1000 -428.961 1000 - -NAME: PFCA-ether; C9HF17O3 -PRECURSORMZ: 478.95814863 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: LUWSLFLNPJZSJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -434.968 1000 -478.958 1000 - -NAME: PFCA-ether; C10HF19O3 -PRECURSORMZ: 528.95495507 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: ZBFKFORIBRGANM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -484.965 1000 -528.955 1000 - -NAME: PFCA-ether; C11HF21O3 -PRECURSORMZ: 578.95176151 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: WFGDKWHMFCMJNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -534.962 1000 -578.952 1000 - -NAME: PFCA-ether; C12HF23O3 -PRECURSORMZ: 628.94856795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: XRYHOTWUKIHHHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -584.959 1000 -628.949 1000 - -NAME: PFCA-ether; C13HF25O3 -PRECURSORMZ: 678.94537439 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: LEZPYFKJVWWDFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -634.956 1000 -678.945 1000 - -NAME: PFCA-ether; C14HF27O3 -PRECURSORMZ: 728.94218083 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: ZDAVEKWTACVNLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -684.952 1000 -728.942 1000 - -NAME: PFCA-ether; C15HF29O3 -PRECURSORMZ: 778.93898727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: ZGAOKROSEJOGNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -734.949 1000 -778.939 1000 - -NAME: PFCA-ether; C16HF31O3 -PRECURSORMZ: 828.93579371 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: ZSOKJIVTDCNBMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -784.946 1000 -828.936 1000 - -NAME: PFCA-ether; C17HF33O3 -PRECURSORMZ: 878.93260015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: YVXCUGDVQTXUCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -834.943 1000 -878.933 1000 - -NAME: PFCA-ether; C18HF35O3 -PRECURSORMZ: 928.92940659 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: HFQYRQMHASDYLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -884.94 1000 -928.929 1000 - -NAME: PFCA-ether; C19HF37O3 -PRECURSORMZ: 978.92621303 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: VWXLXKSVOSJNIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -934.936 1000 -978.926 1000 - -NAME: PFCA-ether; C20HF39O3 -PRECURSORMZ: 1028.92301947 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: NTSXBOBUHLKXNW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -984.933 1000 -1028.923 1000 - -NAME: PFCA-ether; C21HF41O3 -PRECURSORMZ: 1078.91982591 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: XVRSMWDYNOARCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -1034.93 1000 -1078.92 1000 - -NAME: PFCA-ether; C22HF43O3 -PRECURSORMZ: 1128.91663235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: CJKLYFGAJFXNKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -1084.927 1000 -1128.917 1000 - -NAME: PFCA-ether; C23HF45O3 -PRECURSORMZ: 1178.91343879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3 -SMILES: O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F -INCHIKEY: DVQZIKPYXIDHGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-ether -Num Peaks: 2 -1134.924 1000 -1178.913 1000 - -NAME: PFSA-Cl; C5HCl2F9O3S -PRECURSORMZ: 380.88069901 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HCl2F9O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HVEVBYBCDCIDNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -380.881 1000 - -NAME: PFSA-Cl; C6HCl2F11O3S -PRECURSORMZ: 430.87750545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HCl2F11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OLALPJBTHUZTEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -430.878 1000 - -NAME: PFSA-Cl; C7HCl2F13O3S -PRECURSORMZ: 480.87431189 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HCl2F13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NCONDAKFJRPQJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -480.874 1000 - -NAME: PFSA-Cl; C8HCl2F15O3S -PRECURSORMZ: 530.87111833 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HCl2F15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UVDYXALMMAGTAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -530.871 1000 - -NAME: PFSA-Cl; C9HCl2F17O3S -PRECURSORMZ: 580.86792477 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HCl2F17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WBVHQGZCLDYTSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -580.868 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AMIKXECJOWHBJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GZHWCZZBFAVIFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XSXWYFXBULHOEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BXEUWDZMMZOBTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CHYADMOGJSNNJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YARQHRXRDQIDIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CWAYSXXHIDEZOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CWEOFKJDSQYFTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SLBYQQDKBWXPMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LWUDNQILYXRNRK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HISFDDUTTSPKKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CNXLGROZFDXUPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UBNVEGWGQQSQOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KLQQUYLSXNTAJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JVOUDKAIVSPZDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C6HCl2F11O3S -PRECURSORMZ: 430.87750545 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HCl2F11O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DUWADFRXIMGCKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -430.878 1000 - -NAME: PFSA-Cl; C7HCl2F13O3S -PRECURSORMZ: 480.87431189 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HCl2F13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MXOIKXFYSYIXJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -480.874 1000 - -NAME: PFSA-Cl; C8HCl2F15O3S -PRECURSORMZ: 530.87111833 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HCl2F15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CGODWUGSMMVSOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -530.871 1000 - -NAME: PFSA-Cl; C9HCl2F17O3S -PRECURSORMZ: 580.86792477 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HCl2F17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HJVORNNWBGMXDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -580.868 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YVCRMASGWUIGAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PFZKMRFOPQNXBI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LXWGHVKDFMCTFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LPGJHOQOWFZKEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ASYSCBUCUAGHIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QDFBHBQSBZJAOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MYSFATDZXUCGLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YSBDOJSMUYNGEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SGTCLMBTAGIMOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UTBWCWMQKLFXET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CHOQFATWEJLPKM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VRPRQFJCTYTBMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KMDJUWNHMRIVKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UPQIKBCCXSGRLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JYNQAXOKGAGBOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZNQMXCNWFRRTMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C7HCl2F13O3S -PRECURSORMZ: 480.87431189 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HCl2F13O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ABZXKUIZFSVZMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -480.874 1000 - -NAME: PFSA-Cl; C8HCl2F15O3S -PRECURSORMZ: 530.87111833 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HCl2F15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UPWOCRQBXCGUDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -530.871 1000 - -NAME: PFSA-Cl; C9HCl2F17O3S -PRECURSORMZ: 580.86792477 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HCl2F17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DIPDQBHNUCJPNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -580.868 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XUXBRZUPZLRCED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MBLBOHIZXXNBHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LHCLMGDJMCYKHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ITVDYEYIWNCVPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UMFIRHHFNVGBIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BXRBCBQOIVYWQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IRSWARHRYFRJQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PADMYWPFLWMTLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YVXPBFSVCYTJDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FDILKXCSTNTZPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IOIQVPMKPQAUTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GVWPOTSIFYSGFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XZVYWJLTQRJIFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XRBASKDUVQPSEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DJOWQHTWIPRTAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VMWXUEOHXFEWDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CQSATUZQARDCPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C8HCl2F15O3S -PRECURSORMZ: 530.87111833 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HCl2F15O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CYHQGHNSTUZMKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -530.871 1000 - -NAME: PFSA-Cl; C9HCl2F17O3S -PRECURSORMZ: 580.86792477 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HCl2F17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HCHSNSNABNZYLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -580.868 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RKMGVJGZNOYCNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UYIGPOXGTVADQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RTJWPAIHKCZBEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HLKNEVKSOHAHFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NIRXILBASUCCHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DBEMHDQGUABFRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PUCHKPLZHSSWGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RGIUNWRKDWYYGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DTIKTCQHJASLME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WOFYMETZDGZGTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WXHHDVCGDJFVAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CARXPPXNFBBOGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MKNIESWGXAAEAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KZNFIFDXYGHTGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XIZSXGGYKHZYOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NPOZBSIJWHOLSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PYEOZYYVYSYXSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JZWSROUXVQVSCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C9HCl2F17O3S -PRECURSORMZ: 580.86792477 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HCl2F17O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DKTKDWILZQZHRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -580.868 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VGDAEACFYZVQTL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZXXFCVLWDFETAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SNPLYJNHIIFQNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LBMXXRSWBSGWEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SQGFOPCMQIXDBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TVZOWUMFOSFMOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HQRABPYKNQAIFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SRXPGYVTFXOTKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NJUYHHMQLVCHPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DSINTMBPUQQELT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HOVAXCUASDLTBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BMQAHROYVRFZJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XRVJXDKHUQZTFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TWSMBMDUFBZDQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GGICRZQLQQKBOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TUPAJYHDQSYLIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XYSUGTRKWXDKSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PZXSOZIOJHKABD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OFWBVLHUSRDESY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C10HCl2F19O3S -PRECURSORMZ: 630.86473121 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HCl2F19O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KWXMPKITQXVYMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -630.865 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: INFDSAUVUSFLTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LWSRFFNUUGHZLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NQWGNUQPQOJVIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RCTOVIKKYWREEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HPNQLOIDPHHMBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YAHGZYWFZPDNED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OKBUYKFNUWRTPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WWJYNHXVERJVHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MHXXUTOOCUIDKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WQOUPUZODMOIMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AGKOPZZJSGESQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YLPJMDQXMNOFEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HRVHSXBUMHEQST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DFXZCSZAJPASSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GDUSRIHXANEDLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YBWNTQWIOBLNDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MOXJTDJEZPBRMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CJXNLUDEJKRLDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RXSUUMLXZHGRRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C11HCl2F21O3S -PRECURSORMZ: 680.86153765 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HCl2F21O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PDKSYOJITCSYGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -680.862 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RCBRGCGENPIULE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WCODAXRVBBQESW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OZVVHCJRYBLUDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NKOXIMCPOXXFFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YDFUENFKPVDOIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RZWRDAXGCCWBPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IKXFVCQKNVGOTH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CEVUGSONEWNZAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HRLFPZZPGRIQSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZVXXWNLFQPAPGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RHRVZNNCUYFDPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ASGBZZZUDNHJOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NHQLTGMMIODNGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HJCUECKFQXLUDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZFDNWLDHUBXOOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WXAJGEWBSXLVDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BVRSTZAAYOWRMF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XAGAUSAJDMDUMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZABKLXBHTCCWPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C12HCl2F23O3S -PRECURSORMZ: 730.85834409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HCl2F23O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AZXKJGRTCOZCNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -730.858 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UTTMRMQGKJGEJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RSIWEULOJQOSOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IWVKELSIFKSBJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SNKNXIYFKCIJMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OPEFMEQRCTYNOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XHLUDWDFRVRFOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YGCSWYQZWGRABS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MDKDBCDNJYQRSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IDBUQDDMDUUMPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DNAROXCZPYWWAK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WUJZZPQPPVDRLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PRPXCGDODUCRLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QMXLVDULZKTSGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JQEWDNAYIDCYMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HJJVBSLYJMHQKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YWCLPJYXHSEVEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NNWKXYFFWCRNKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FMXXIFNSCSVUND-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YLLWZUSCVBHFAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C13HCl2F25O3S -PRECURSORMZ: 780.85515053 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HCl2F25O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QWBHZRCSERGNFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -780.855 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QLUSASLWJCLKHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LRXJCPSEJXSNMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MXNJSDCNHNKTMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MEFDZSXRBWEQQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MSHXGTHLQHJTNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XWTKDXBZGAEWMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ARXRNRIFRJHAGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BAGMICQDOYDFIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MMIKJMYTLFELPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UTYVYAFAMHAWNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VLWOYDCHZJAJGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FCDGEHNWUJUDDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RUUXUDLREPNJIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SXIPLACSSSYCIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IDFMBNABJIITNX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WXNOCHXFNOZYNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MOBZJFFKMMNFJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OSFUFFVWUAPAIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NGHALAHXSJSMNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C14HCl2F27O3S -PRECURSORMZ: 830.85195697 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HCl2F27O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LWZWOAVOVWXBCX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -830.852 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OUQMQDBSQWZEOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CMLDJCAOUXZYLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZHLXZNVTSAWTDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VQBDDUGKMWKABN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZVRUFXMYLRFFFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ROPBMWCUMILTCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RFCTUQHRBHUXII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LVFNJHRYSAGIPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VMEIHPAVBLDZQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PUZNBGXKHUKMMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XTEQSIODRZWMBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IUMDLPAIHHSUOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UKXFXOSYROQLMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GYXOQKDDBFFKFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VQDGARXWQYROEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XWAZLOXZKZSOHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KAVVASUHPWKEHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JXZBMXYTZXCUOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OBIPEWCCQRFKPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C15HCl2F29O3S -PRECURSORMZ: 880.84876341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HCl2F29O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OEIZWGIUYNYNEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -880.849 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SQGQKUOFEDDGFD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CVCPVUOIFQWGDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VKSBFUVBMRFZRS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OTDJIUYZZOCCNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZSRIJJLRDOHLBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QSZIIANFCZVAJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CSUAWZICUBATGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LGGITVJMDRKRMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PTWBBOPHSAQBFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BYSIFMMXSBWRBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DWXPJEKWBZSYLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BYTXXLUTDVGXKJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AOIUGKVYZOMHTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CFPXLDCSLLWICS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MQJNBTHZWAYUAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CZTRYRNZVHROOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BFGKBKUUIGKOIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XQNTUHTXIZWUEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HXEQARFKUISADW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C16HCl2F31O3S -PRECURSORMZ: 930.84556985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HCl2F31O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JOKYKQFZBOJTIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -930.846 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MXNOKWBMHBYDJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MXGYXUTUHYGIRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GSQYBDDGFXWTQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JMQNDJFKPMHFMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ABOUFFOYBLKNCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KMVUEBAWKRLMGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BMDGAMAFBGSBSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HZVPXGRSZHYPDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XFAPCQROIURDSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MZJLPJUUWUKUAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RYKDVDPSIOFRBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DRRVFRFNAWCABK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VMDXZXMGCMLVBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AOJQECMXVOQUDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TVMLNYBSVWIKSK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ONVDERPYRRIWRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IGQKFWZJQKJKAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PLMJZRSSUSIQCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CZQRHMBLGBVVOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C17HCl2F33O3S -PRECURSORMZ: 980.84237629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HCl2F33O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FISGYIXJVAELBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -980.842 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GVRISAHOUUMLIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VZKYMZGTTZIBDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CLYIOPVLXYCBFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XBWUHHAMTLIVLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QCWMOYOYZNEPKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RUTMSUGWWGWWMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JCMNDORNLHUHEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WCONLDLABYSUPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UJBXSYSYOMBQIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UTKWPURCOFHFFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SEAWVPVHHBFBAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KGCRIXRLZBWFTH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LNMDUGBLPNFVCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CSNGSXFYKNBIHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NSCCOIRKOYWZOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QCZYOHKRCYSKKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UZCIYVUCKNGVJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FXPHOAWSZSYKSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KECMUUUIIDZTPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C18HCl2F35O3S -PRECURSORMZ: 1030.83918273 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HCl2F35O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SZCZAKYBPZGJBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1030.839 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KZXIOGQCSOBVRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KCTCYTZSFOPXKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GXCKJUOHHOFLPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GRBCCYUYTGFINB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IVDSWSOILHMIIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TZYIBUFDXMYKJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IVDBGBNNELUKRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BUDBGAHCICLUPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PYHPDLUPATXPJP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FTCZMIISHIENBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZEVJDXMZOCAQLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JNYIYXOUBDPWIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PIQGEUQMYLLUKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FDATYXIMQHUESM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LMYYWPDZKFKTKM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QRJRZSSVGAZPRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JQMFBUDNTFVBPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GPPRVNHVPJBFJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DAUYVFPRCPKUAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C19HCl2F37O3S -PRECURSORMZ: 1080.83598917 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HCl2F37O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SMGQTPMDOFMAIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1080.836 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZOHSVYSIIOFQKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DAPFHZLRBHFVJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DTHYKKSPWRPBFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CTNZSNJSPDLWKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MPEMPPVCFZAAHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LWSJKAFXHGPYRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WFJNUCOGAIBZAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SHHMZYONGJXPHP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KQQVVBLQILMPGU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZWSIXYNFNBETPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LOXKTPWFRMXQDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OPDPQZAROUTAIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VJTKRBBHTZKWFP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JOTREDLLIRUNPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PZTYFGXDXZHUMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NKHXUTBSHXPBAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: VWMKUZHWFRQGHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HKDCAKKDAJYCMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MIPGSYNPXZGZFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C20HCl2F39O3S -PRECURSORMZ: 1130.83279561 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HCl2F39O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YOEOMUUIICXRTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1130.833 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IIGOVXHAKJWTTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YVTYNOCSBVHQED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LNHWPVIMXZXVDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FVTRMDDXGMRQMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: INTKQNAQDVKNOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CETGNEOXQCAEOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GQMNZKXYQUYSND-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GFUULFNGDAMOJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FCROCAGKYPMOGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LWGZZFOBWGUSMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MZCVODRXMTVSQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JTEDHWGBVFTAGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RYAJNXPRPNXMFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YTFUZLQVGNGDTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GIUXISBEYIVVJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JOWYTXSQACULJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DJUZDHWUPNFGGY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SDJWWCBJUJWDNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C39HCl2F77O3S -PRECURSORMZ: 2080.77211797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HCl2F77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SSJXAZFRBPFPON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2080.772 1000 - -NAME: PFSA-Cl; C21HCl2F41O3S -PRECURSORMZ: 1180.82960205 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HCl2F41O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DFRPXUGJRPDWHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1180.83 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GSCIWVXWEUZUMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AMHBKQTVOZUQNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WHVMMGFOGGLSLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: TXAFJKVDLBSIOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AZZYKHXWSLINTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LCJUVKGONSQLJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YEMLCHKYCCJIOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: SKKRHHKOYWELSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: GKXYFNCMQBOOEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QYAYLYRITALEAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LEAWAEWKQQUGNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UXRLCLJJBAIXRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WPCJSBVAGYIRHS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RMAPACXQPFRGKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DHFPQSMRNNHEEW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KNIADRRWXCBZQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KBYXAHRJEQQROP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C39HCl2F77O3S -PRECURSORMZ: 2080.77211797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HCl2F77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JFCFDXABAKSSIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2080.772 1000 - -NAME: PFSA-Cl; C40HCl2F79O3S -PRECURSORMZ: 2130.76892441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HCl2F79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RJQQGAMCBNXIJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2130.769 1000 - -NAME: PFSA-Cl; C22HCl2F43O3S -PRECURSORMZ: 1230.82640849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HCl2F43O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MIJLOODKOZPFMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1230.826 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DEXLZLCFMCZBQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FCCUCQHXKKVNEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UFZNVHKGZGHYBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KXLCAUSSSCHLDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UGOGITDBWWTMKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DOIYXEQFRDGZAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YFWHCJVBJTZABW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: OSAQYDRKDJSAGU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LOLSMZNYPUITFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BNCAIZFNAUNUHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CUGANUGUWJLXSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LVMQEONFJZZTFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XDLHHEYRAAQGSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JANIJBFZTFOQQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: UTUXOJVHBWTQFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FAUUMYIGHJIBLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C39HCl2F77O3S -PRECURSORMZ: 2080.77211797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HCl2F77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BBNQKECAINVLCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2080.772 1000 - -NAME: PFSA-Cl; C40HCl2F79O3S -PRECURSORMZ: 2130.76892441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HCl2F79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XUOVRAOARBQSLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2130.769 1000 - -NAME: PFSA-Cl; C41HCl2F81O3S -PRECURSORMZ: 2180.76573085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HCl2F81O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JVWZQCIVALOBGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2180.766 1000 - -NAME: PFSA-Cl; C23HCl2F45O3S -PRECURSORMZ: 1280.82321493 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HCl2F45O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IEFVBWTWOXNQGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1280.823 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IQLSFQUYLZCDOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YFSASJQRKKXMIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BKLUTQFFAMRPEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MQLJCLFYZUEXFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YWRBENBGFJUGLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IDVMSLWNDPEMEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DSNSUUGYIGWOGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WCHMBTHKUCRLQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CUNQVFQXGXCFIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: JTBQYSJIVOZWMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: AWBWNFJZMIGMAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: NWWUWJUPAOWXRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PTZBXWHGKIWKHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: YRCPCPURWGHNBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: IMTUZTFNOKTLAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C39HCl2F77O3S -PRECURSORMZ: 2080.77211797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HCl2F77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: FKOGGRIFVQBUSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2080.772 1000 - -NAME: PFSA-Cl; C40HCl2F79O3S -PRECURSORMZ: 2130.76892441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HCl2F79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LKEUAQWXRVVZDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2130.769 1000 - -NAME: PFSA-Cl; C41HCl2F81O3S -PRECURSORMZ: 2180.76573085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HCl2F81O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LTVYDJZETCSMFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2180.766 1000 - -NAME: PFSA-Cl; C42HCl2F83O3S -PRECURSORMZ: 2230.76253729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HCl2F83O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PLKLZFPCWGZHSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2230.762 1000 - -NAME: PFSA-Cl; C24HCl2F47O3S -PRECURSORMZ: 1330.82002137 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HCl2F47O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZGCGPHCGOYAKTD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1330.82 1000 - -NAME: PFSA-Cl; C25HCl2F49O3S -PRECURSORMZ: 1380.81682781 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HCl2F49O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HBFIMSFXXGUOMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1380.817 1000 - -NAME: PFSA-Cl; C26HCl2F51O3S -PRECURSORMZ: 1430.81363425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HCl2F51O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: QXMKPQAKIOXZTH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1430.814 1000 - -NAME: PFSA-Cl; C27HCl2F53O3S -PRECURSORMZ: 1480.81044069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HCl2F53O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: RUDYBCZOBZQPAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1480.81 1000 - -NAME: PFSA-Cl; C28HCl2F55O3S -PRECURSORMZ: 1530.80724713 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HCl2F55O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: BMZXKKPIVQVSJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1530.807 1000 - -NAME: PFSA-Cl; C29HCl2F57O3S -PRECURSORMZ: 1580.80405357 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HCl2F57O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: XSSPRQKOAWXDIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1580.804 1000 - -NAME: PFSA-Cl; C30HCl2F59O3S -PRECURSORMZ: 1630.80086001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HCl2F59O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KIUACRUKYOSVSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1630.801 1000 - -NAME: PFSA-Cl; C31HCl2F61O3S -PRECURSORMZ: 1680.79766645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HCl2F61O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CNDQNPXMHUOLOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1680.798 1000 - -NAME: PFSA-Cl; C32HCl2F63O3S -PRECURSORMZ: 1730.79447289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HCl2F63O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: URSQWUIRURUOTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1730.794 1000 - -NAME: PFSA-Cl; C33HCl2F65O3S -PRECURSORMZ: 1780.79127933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HCl2F65O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: LZZUOHADDGUEBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1780.791 1000 - -NAME: PFSA-Cl; C34HCl2F67O3S -PRECURSORMZ: 1830.78808577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HCl2F67O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: DCOJBTRVDXFIRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1830.788 1000 - -NAME: PFSA-Cl; C35HCl2F69O3S -PRECURSORMZ: 1880.78489221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HCl2F69O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HWEIUZHVAFGGHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1880.785 1000 - -NAME: PFSA-Cl; C36HCl2F71O3S -PRECURSORMZ: 1930.78169865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HCl2F71O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: CTIMUFDVLHHKBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1930.782 1000 - -NAME: PFSA-Cl; C37HCl2F73O3S -PRECURSORMZ: 1980.77850509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37HCl2F73O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: MKWHMGQAFRXCQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -1980.779 1000 - -NAME: PFSA-Cl; C38HCl2F75O3S -PRECURSORMZ: 2030.77531153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38HCl2F75O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: KUCYXIWTIKJORZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2030.775 1000 - -NAME: PFSA-Cl; C39HCl2F77O3S -PRECURSORMZ: 2080.77211797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39HCl2F77O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: PPKRODKRHXFHAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2080.772 1000 - -NAME: PFSA-Cl; C40HCl2F79O3S -PRECURSORMZ: 2130.76892441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40HCl2F79O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: HYORATRNVPCVEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2130.769 1000 - -NAME: PFSA-Cl; C41HCl2F81O3S -PRECURSORMZ: 2180.76573085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41HCl2F81O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: WHHDLXAENFJDAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2180.766 1000 - -NAME: PFSA-Cl; C42HCl2F83O3S -PRECURSORMZ: 2230.76253729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42HCl2F83O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ISTTZOODASNKBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2230.762 1000 - -NAME: PFSA-Cl; C43HCl2F85O3S -PRECURSORMZ: 2280.75934373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43HCl2F85O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)C(F)(F)F -INCHIKEY: ZPJBJKYIYWCESX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Cl -Num Peaks: 10 -34.969 1000 -79.957 1000 -98.956 1000 -129.954 1000 -179.951 1000 -229.948 1000 -260.946 1000 -295.915 1000 -310.943 1000 -2280.759 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C9H18F3N2O4S]+ -PRECURSORMZ: 306.086662479 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C9H18F3N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)F -INCHIKEY: UBADCRSMADBWHM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -147.981 1000 -163.055 1000 -183.018 1000 -223.076 1000 -306.087 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C10H18F5N2O4S]+ -PRECURSORMZ: 356.083468919 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C10H18F5N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: STAWAOIHWCSWEM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -197.978 1000 -223.076 1000 -233.014 1000 -356.083 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C11H18F7N2O4S]+ -PRECURSORMZ: 406.080275359 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C11H18F7N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CTCVZYAGLGZONY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -247.975 1000 -283.011 1000 -406.08 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C12H18F9N2O4S]+ -PRECURSORMZ: 456.077081799 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H18F9N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJTPRDWFYBFBBB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -297.972 1000 -333.008 1000 -456.077 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C13H18F11N2O4S]+ -PRECURSORMZ: 506.073888239 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H18F11N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJVQPNOEIBXLJJ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -347.968 1000 -383.005 1000 -506.074 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C14H18F13N2O4S]+ -PRECURSORMZ: 556.070694679 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H18F13N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YMWSFPVNOMOHTB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -397.965 1000 -433.002 1000 -556.071 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C15H18F15N2O4S]+ -PRECURSORMZ: 606.067501119 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H18F15N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MENQESNTUQCJLG-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -447.962 1000 -482.998 1000 -606.068 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C16H18F17N2O4S]+ -PRECURSORMZ: 656.064307559 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H18F17N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGIJAWAPBZLTJM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -497.959 1000 -532.995 1000 -656.064 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C17H18F19N2O4S]+ -PRECURSORMZ: 706.061113999 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H18F19N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPKXPKCCTBOFNY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -547.956 1000 -582.992 1000 -706.061 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C18H18F21N2O4S]+ -PRECURSORMZ: 756.057920439 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H18F21N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJCJGLFCPFBNNK-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -597.952 1000 -632.989 1000 -756.058 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C19H18F23N2O4S]+ -PRECURSORMZ: 806.054726879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H18F23N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRBYRFVPYQFVMN-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -647.949 1000 -682.986 1000 -806.055 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C20H18F25N2O4S]+ -PRECURSORMZ: 856.051533319 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H18F25N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LNMLYMDSBGLBEE-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -697.946 1000 -732.982 1000 -856.052 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C21H18F27N2O4S]+ -PRECURSORMZ: 906.048339759 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H18F27N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJAHZPWDNQEVPD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -747.943 1000 -782.979 1000 -906.048 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C22H18F29N2O4S]+ -PRECURSORMZ: 956.045146199 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H18F29N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTYKYSGIRPWURL-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -797.94 1000 -832.976 1000 -956.045 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C23H18F31N2O4S]+ -PRECURSORMZ: 1006.041952639 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H18F31N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQDPXEWQGPEYMX-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -847.936 1000 -882.973 1000 -1006.042 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C24H18F33N2O4S]+ -PRECURSORMZ: 1056.038759079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H18F33N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFLRNQZWAPXJGM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -897.933 1000 -932.97 1000 -1056.039 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C25H18F35N2O4S]+ -PRECURSORMZ: 1106.035565519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H18F35N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AORSFPHBIOZYEP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -947.93 1000 -982.966 1000 -1106.036 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C26H18F37N2O4S]+ -PRECURSORMZ: 1156.032371959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H18F37N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVEPQBBPRYVRGD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -997.927 1000 -1032.963 1000 -1156.032 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C27H18F39N2O4S]+ -PRECURSORMZ: 1206.029178399 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H18F39N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOLKMYFLQMACKR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -1047.924 1000 -1082.96 1000 -1206.029 1000 - -NAME: PFSM-ammonio_N_CMAmP_FT_FOSA; [C28H18F41N2O4S]+ -PRECURSORMZ: 1256.025984839 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H18F41N2O4S]+ -SMILES: O=C(O)CC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KXYRLZHGDCAKGI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio_N_CMAmP_FT_FOSA -Num Peaks: 11 -63.962 1000 -64.97 1000 -82.961 1000 -91.981 1000 -107.976 1000 -120.012 1000 -163.055 1000 -223.076 1000 -1097.92 1000 -1132.957 1000 -1256.026 1000 - -NAME: FT-sulfonic_acid; C2H3F3O3S -PRECURSORMZ: 162.96822432 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2H3F3O3S -SMILES: O=S(=O)(O)CC(F)(F)F -INCHIKEY: XGMDYIYCKWMWLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 4 -79.957 1000 -98.956 1000 -142.993 1000 -162.968 1000 - -NAME: FT-sulfonic_acid; C3H3F5O3S -PRECURSORMZ: 212.96503076 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H3F5O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)F -INCHIKEY: OPDDDUPHXZCZJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 5 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -212.965 1000 - -NAME: FT-sulfonic_acid; C4H3F7O3S -PRECURSORMZ: 262.9618372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H3F7O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PPGCZBADXNYOFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 6 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -262.962 1000 - -NAME: FT-sulfonic_acid; C5H3F9O3S -PRECURSORMZ: 312.95864364 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H3F9O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAXFGBPGMBAFGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 7 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -312.959 1000 - -NAME: FT-sulfonic_acid; C6H3F11O3S -PRECURSORMZ: 362.95545008 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H3F11O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQLVZRWGZRIQOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 8 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -362.955 1000 - -NAME: FT-sulfonic_acid; C7H3F13O3S -PRECURSORMZ: 412.95225652 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H3F13O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHKBHDQYKYNFLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 8 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -412.952 1000 - -NAME: FT-sulfonic_acid; C8H3F15O3S -PRECURSORMZ: 462.94906296 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H3F15O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FSVJFJWJQWUNCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -462.949 1000 - -NAME: FT-sulfonic_acid; C9H3F17O3S -PRECURSORMZ: 512.9458694 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H3F17O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INLXGTUVLAVCOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -512.946 1000 - -NAME: FT-sulfonic_acid; C10H3F19O3S -PRECURSORMZ: 562.94267584 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H3F19O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYWGCOBSHDANGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -562.943 1000 - -NAME: FT-sulfonic_acid; C11H3F21O3S -PRECURSORMZ: 612.93948228 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H3F21O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVCGXNBDNUSMLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -612.939 1000 - -NAME: FT-sulfonic_acid; C12H3F23O3S -PRECURSORMZ: 662.93628872 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H3F23O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MHBKPNUZGPSQBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -662.936 1000 - -NAME: FT-sulfonic_acid; C13H3F25O3S -PRECURSORMZ: 712.93309516 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H3F25O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMYOULLFFYZLET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -712.933 1000 - -NAME: FT-sulfonic_acid; C14H3F27O3S -PRECURSORMZ: 762.9299016 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H3F27O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVXFWGFNMIEETP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -762.93 1000 - -NAME: FT-sulfonic_acid; C15H3F29O3S -PRECURSORMZ: 812.92670804 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H3F29O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NEEPITSQGWYPAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -812.927 1000 - -NAME: FT-sulfonic_acid; C16H3F31O3S -PRECURSORMZ: 862.92351448 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H3F31O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPMPIXDSPLVXIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -862.924 1000 - -NAME: FT-sulfonic_acid; C17H3F33O3S -PRECURSORMZ: 912.92032092 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H3F33O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DXVJUSAXGJUOGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -912.92 1000 - -NAME: FT-sulfonic_acid; C18H3F35O3S -PRECURSORMZ: 962.91712736 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H3F35O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLYPPMFIMBXRCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -962.917 1000 - -NAME: FT-sulfonic_acid; C19H3F37O3S -PRECURSORMZ: 1012.9139338 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H3F37O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOBZVTRRPAQZEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -1012.914 1000 - -NAME: FT-sulfonic_acid; C20H3F39O3S -PRECURSORMZ: 1062.91074024 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H3F39O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WDPBDTKQCAZJEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -1062.911 1000 - -NAME: FT-sulfonic_acid; C21H3F41O3S -PRECURSORMZ: 1112.90754668 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H3F41O3S -SMILES: O=S(=O)(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OAJOHBFXOGIFNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -98.956 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -462.949 1000 -1112.908 1000 - -NAME: PFAP-N_PFOSE; C5H11F3NO6PS -PRECURSORMZ: 299.992404492 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H11F3NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)F -INCHIKEY: RPCTVXXEOIWPCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -178.017 1000 -299.992 1000 - -NAME: PFAP-N_PFOSE; C6H11F5NO6PS -PRECURSORMZ: 349.989210932 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H11F5NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: BGGDXJKUDZPPBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -228.014 1000 -349.989 1000 - -NAME: PFAP-N_PFOSE; C7H11F7NO6PS -PRECURSORMZ: 399.986017372 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H11F7NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJEZAALJDHQXRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -278.01 1000 -399.986 1000 - -NAME: 1-Butanesulfonamide, N-ethyl-1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-(phosphonooxy)ethyl]- -PRECURSORMZ: 449.982823812 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H11F9NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYPFYWKDTABJCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -328.007 1000 -449.983 1000 - -NAME: N-Ethyl-N-(2-(phosphonooxy)ethyl)perfluoropentanesulfonamide -PRECURSORMZ: 499.979630252 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H11F11NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSNGOBTXZSFMLP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -378.004 1000 -499.98 1000 - -NAME: N-Ethyl-N-[2-(phosphonooxy)ethyl]perfluorohexanesulfonamide -PRECURSORMZ: 549.976436692 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H11F13NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WKGHYGHEIVLMOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -428.001 1000 -549.976 1000 - -NAME: N-Ethyl--N-[2-(phosphonooxy)ethyl]perfluoroheptanesulfonamide -PRECURSORMZ: 599.973243132 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H11F15NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FANHPMCIAHYLOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -477.998 1000 -599.973 1000 - -NAME: N-ethyl-N-[2-(phosphonooxy)ethyl]perfluorooctanesulfonamide -PRECURSORMZ: 649.970049572 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H11F17NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRSUJBJSUYPODE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -527.995 1000 -649.97 1000 - -NAME: PFAP-N_PFOSE; C13H11F19NO6PS -PRECURSORMZ: 699.966856012 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H11F19NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MFWOXQCBWDGMOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -577.991 1000 -699.967 1000 - -NAME: PFAP-N_PFOSE; C14H11F21NO6PS -PRECURSORMZ: 749.963662452 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H11F21NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQAVGSZGSQFVLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -627.988 1000 -749.964 1000 - -NAME: PFAP-N_PFOSE; C15H11F23NO6PS -PRECURSORMZ: 799.960468892 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H11F23NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHOJUEUWTVEGMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -677.985 1000 -799.96 1000 - -NAME: PFAP-N_PFOSE; C16H11F25NO6PS -PRECURSORMZ: 849.957275332 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H11F25NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IFGXBXWEPRMUIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -727.982 1000 -849.957 1000 - -NAME: PFAP-N_PFOSE; C17H11F27NO6PS -PRECURSORMZ: 899.954081772 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H11F27NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPWZQXIVDSJYTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -777.979 1000 -899.954 1000 - -NAME: PFAP-N_PFOSE; C18H11F29NO6PS -PRECURSORMZ: 949.950888212 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H11F29NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JEMKNQQCRJJNFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -827.975 1000 -949.951 1000 - -NAME: PFAP-N_PFOSE; C19H11F31NO6PS -PRECURSORMZ: 999.947694652 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H11F31NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBJZQBYRDJIVSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -877.972 1000 -999.948 1000 - -NAME: PFAP-N_PFOSE; C20H11F33NO6PS -PRECURSORMZ: 1049.944501092 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H11F33NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FVFBTTDJETZMNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -927.969 1000 -1049.944 1000 - -NAME: PFAP-N_PFOSE; C21H11F35NO6PS -PRECURSORMZ: 1099.941307532 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H11F35NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VOEINOKWMSQCFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -977.966 1000 -1099.941 1000 - -NAME: PFAP-N_PFOSE; C22H11F37NO6PS -PRECURSORMZ: 1149.938113972 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H11F37NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BFQSHIFHEPDVOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -1027.963 1000 -1149.938 1000 - -NAME: PFAP-N_PFOSE; C23H11F39NO6PS -PRECURSORMZ: 1199.934920412 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H11F39NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOTIDXSHJGOGTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -1077.959 1000 -1199.935 1000 - -NAME: PFAP-N_PFOSE; C24H11F41NO6PS -PRECURSORMZ: 1249.931726852 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H11F41NO6PS -SMILES: O=P(O)(O)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OPRAIWURDGSRHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFOSE -Num Peaks: 4 -78.959 1000 -96.97 1000 -1127.956 1000 -1249.932 1000 - -NAME: PFCA-H; C4H5F3O3 -PRECURSORMZ: 157.01180369 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H5F3O3 -SMILES: O=C(O)COCC(F)(F)F -INCHIKEY: ICSOIMDWVVEKBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -92.996 1000 -134.987 1000 -157.012 1000 - -NAME: PFCA-H; C5H5F5O3 -PRECURSORMZ: 207.00861013 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H5F5O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)F -INCHIKEY: VYKMABYYSFPWCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -92.996 1000 -134.987 1000 -180.989 1000 -207.009 1000 - -NAME: PFCA-H; C6H5F7O3 -PRECURSORMZ: 257.00541657 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H5F7O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYXWTWRATMQVGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -257.005 1000 - -NAME: PFCA-H; C7H5F9O3 -PRECURSORMZ: 307.00222301 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H5F9O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJDQKRZBPRPMCX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 6 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -307.002 1000 - -NAME: PFCA-H; C8H5F11O3 -PRECURSORMZ: 356.99902945 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H5F11O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMYMIPCNDZAAOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 7 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -356.999 1000 - -NAME: PFCA-H; C9H5F13O3 -PRECURSORMZ: 406.99583589 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H5F13O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGYHPBHYCWLZNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -406.996 1000 - -NAME: PFCA-H; C10H5F15O3 -PRECURSORMZ: 456.99264233 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H5F15O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: USPJBAQMHWWHRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -456.993 1000 - -NAME: PFCA-H; C11H5F17O3 -PRECURSORMZ: 506.98944877 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H5F17O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NGXUCWBHJUZJMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -506.989 1000 - -NAME: PFCA-H; C12H5F19O3 -PRECURSORMZ: 556.98625521 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H5F19O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAGFGQKQIYHIHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -556.986 1000 - -NAME: PFCA-H; C13H5F21O3 -PRECURSORMZ: 606.98306165 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H5F21O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJCULLIVLPEEKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -606.983 1000 - -NAME: PFCA-H; C14H5F23O3 -PRECURSORMZ: 656.97986809 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H5F23O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLGIZWUGENNDSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -656.98 1000 - -NAME: PFCA-H; C15H5F25O3 -PRECURSORMZ: 706.97667453 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H5F25O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SOILGFHFERVKRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -706.977 1000 - -NAME: PFCA-H; C16H5F27O3 -PRECURSORMZ: 756.97348097 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H5F27O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAENIJUOOGQPBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -756.974 1000 - -NAME: PFCA-H; C17H5F29O3 -PRECURSORMZ: 806.97028741 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H5F29O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KUSBHXQYLLAWMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -806.97 1000 - -NAME: PFCA-H; C18H5F31O3 -PRECURSORMZ: 856.96709385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H5F31O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJOWFCDSTVDQRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -856.967 1000 - -NAME: PFCA-H; C19H5F33O3 -PRECURSORMZ: 906.96390029 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H5F33O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IKERKJVMCHCVLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -906.964 1000 - -NAME: PFCA-H; C20H5F35O3 -PRECURSORMZ: 956.96070673 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H5F35O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXTIBOAWSQTHAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -956.961 1000 - -NAME: PFCA-H; C21H5F37O3 -PRECURSORMZ: 1006.95751317 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H5F37O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKBZKFRYRAPILI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -1006.958 1000 - -NAME: PFCA-H; C22H5F39O3 -PRECURSORMZ: 1056.95431961 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H5F39O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRRBBGBAXGYNKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -1056.954 1000 - -NAME: PFCA-H; C23H5F41O3 -PRECURSORMZ: 1106.95112605 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H5F41O3 -SMILES: O=C(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTCWBEROMSQFRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -92.996 1000 -134.987 1000 -180.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -358.975 1000 -378.981 1000 -1106.951 1000 - -NAME: PFSA-Clsubstituted; CHClF2O3S -PRECURSORMZ: 164.92302375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CHClF2O3S -SMILES: O=S(=O)(O)C(F)(F)Cl -INCHIKEY: TWKROPVRPFHDSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -164.923 1000 - -NAME: PFSA-Clsubstituted; C2HClF4O3S -PRECURSORMZ: 214.91983019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2HClF4O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)Cl -INCHIKEY: JMZQNDHPXVHWLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -214.92 1000 - -NAME: PFSA-Clsubstituted; C3HClF6O3S -PRECURSORMZ: 264.91663663 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HClF6O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: SHLUTINAJLYDBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -264.917 1000 - -NAME: PFSA-Clsubstituted; C4HClF8O3S -PRECURSORMZ: 314.91344307 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HClF8O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: OHAIKNWEUSARCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -314.913 1000 - -NAME: PFSA-Clsubstituted; C5HClF10O3S -PRECURSORMZ: 364.91024951 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HClF10O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UTBIDJZQKGZADY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -364.91 1000 - -NAME: 6-Chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-hexanesulfonic acid -PRECURSORMZ: 414.90705595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HClF12O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QRDKQUNPSJJDAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -414.907 1000 - -NAME: PFSA-Clsubstituted; C7HClF14O3S -PRECURSORMZ: 464.90386239 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HClF14O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: UIXKOWGEOXTTPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -464.904 1000 - -NAME: 8-Chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1-octanesulfonic acid -PRECURSORMZ: 514.90066883 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HClF16O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: TXNZTTQBKZRWQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -514.901 1000 - -NAME: PFSA-Clsubstituted; C9HClF18O3S -PRECURSORMZ: 564.89747527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HClF18O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: QXAZFKUIYSWZRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -564.897 1000 - -NAME: PFSA-Clsubstituted; C10HClF20O3S -PRECURSORMZ: 614.89428171 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HClF20O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: RIXCGLWWQLVDTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -614.894 1000 - -NAME: PFSA-Clsubstituted; C11HClF22O3S -PRECURSORMZ: 664.89108815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HClF22O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WGGDTGSGCHBNSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -664.891 1000 - -NAME: PFSA-Clsubstituted; C12HClF24O3S -PRECURSORMZ: 714.88789459 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HClF24O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: YCEDQUBECPMRPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -714.888 1000 - -NAME: PFSA-Clsubstituted; C13HClF26O3S -PRECURSORMZ: 764.88470103 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HClF26O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: WXMZPDRMPIWIEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -764.885 1000 - -NAME: PFSA-Clsubstituted; C14HClF28O3S -PRECURSORMZ: 814.88150747 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HClF28O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: JYMMVEZJTPYGSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -814.882 1000 - -NAME: PFSA-Clsubstituted; C15HClF30O3S -PRECURSORMZ: 864.87831391 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HClF30O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: IJSLVDMYIPEKSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -864.878 1000 - -NAME: PFSA-Clsubstituted; C16HClF32O3S -PRECURSORMZ: 914.87512035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HClF32O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: CAJGLYJSWHBMTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -914.875 1000 - -NAME: PFSA-Clsubstituted; C17HClF34O3S -PRECURSORMZ: 964.87192679 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HClF34O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: XGCXJZVZIILMPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -964.872 1000 - -NAME: PFSA-Clsubstituted; C18HClF36O3S -PRECURSORMZ: 1014.86873323 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HClF36O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: ZAAXNHCPNYTTNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -1014.869 1000 - -NAME: PFSA-Clsubstituted; C19HClF38O3S -PRECURSORMZ: 1064.86553967 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HClF38O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: HNJSXIJNYUNIRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -1064.866 1000 - -NAME: PFSA-Clsubstituted; C20HClF40O3S -PRECURSORMZ: 1114.86234611 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HClF40O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl -INCHIKEY: DYLGSGYYYOCZQQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-Clsubstituted -Num Peaks: 3 -79.957 1000 -98.956 1000 -1114.862 1000 - -NAME: PFSM-ammonio; [C6H14F3N2O3S]+ -PRECURSORMZ: 250.060447709 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C6H14F3N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)F -INCHIKEY: GIPOLEXHDWKJGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -89.966 1000 -218.986 1000 -250.06 1000 - -NAME: PFSM-ammonio; [C7H14F5N2O3S]+ -PRECURSORMZ: 300.057254149 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C7H14F5N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)F -INCHIKEY: IRUSCTOFXKKTEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -89.966 1000 -218.986 1000 -300.057 1000 - -NAME: PFSM-ammonio; [C8H14F7N2O3S]+ -PRECURSORMZ: 350.054060589 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C8H14F7N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZATCIJAOBYFUMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -89.966 1000 -218.986 1000 -350.054 1000 - -NAME: PFSM-ammonio; [C9H14F9N2O3S]+ -PRECURSORMZ: 400.050867029 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C9H14F9N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LNQCZDDWRKBIOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 3 -89.966 1000 -218.986 1000 -400.051 1000 - -NAME: PFSM-ammonio; [C10H14F11N2O3S]+ -PRECURSORMZ: 450.047673469 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C10H14F11N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWPHRPKOQYDORE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 4 -89.966 1000 -218.986 1000 -418.973 1000 -450.048 1000 - -NAME: PFSM-ammonio; [C11H14F13N2O3S]+ -PRECURSORMZ: 500.044479909 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C11H14F13N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNQPFDARGVSSTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 5 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -500.044 1000 - -NAME: PFSM-ammonio; [C12H14F15N2O3S]+ -PRECURSORMZ: 550.041286349 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H14F15N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFZXTIWQQPSEBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -550.041 1000 - -NAME: PFSM-ammonio; [C13H14F17N2O3S]+ -PRECURSORMZ: 600.038092789 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H14F17N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLWDIIAURKGCLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -600.038 1000 - -NAME: PFSM-ammonio; [C14H14F19N2O3S]+ -PRECURSORMZ: 650.034899229 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H14F19N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FAJUZULVBNLDIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -650.035 1000 - -NAME: PFSM-ammonio; [C15H14F21N2O3S]+ -PRECURSORMZ: 700.031705669 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H14F21N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SMMBTMHRWFTEEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -700.032 1000 - -NAME: PFSM-ammonio; [C16H14F23N2O3S]+ -PRECURSORMZ: 750.028512109 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H14F23N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BFKFKGUILWQMCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -750.029 1000 - -NAME: PFSM-ammonio; [C17H14F25N2O3S]+ -PRECURSORMZ: 800.025318549 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H14F25N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAIZFNIEGIYPCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -800.025 1000 - -NAME: PFSM-ammonio; [C18H14F27N2O3S]+ -PRECURSORMZ: 850.022124989 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H14F27N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGXFFERBIIKFPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -850.022 1000 - -NAME: PFSM-ammonio; [C19H14F29N2O3S]+ -PRECURSORMZ: 900.018931429 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H14F29N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JICMIXMETCZEAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -900.019 1000 - -NAME: PFSM-ammonio; [C20H14F31N2O3S]+ -PRECURSORMZ: 950.015737869 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H14F31N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KHYCHUBXRKMLJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -950.016 1000 - -NAME: PFSM-ammonio; [C21H14F33N2O3S]+ -PRECURSORMZ: 1000.012544309 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H14F33N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RORMJOALBSVTFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -1000.013 1000 - -NAME: PFSM-ammonio; [C22H14F35N2O3S]+ -PRECURSORMZ: 1050.009350749 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H14F35N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCRYSFNDOXAGMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -1050.009 1000 - -NAME: PFSM-ammonio; [C23H14F37N2O3S]+ -PRECURSORMZ: 1100.006157189 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H14F37N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YNYQTKJZUDXHHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -1100.006 1000 - -NAME: PFSM-ammonio; [C24H14F39N2O3S]+ -PRECURSORMZ: 1150.002963629 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H14F39N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCTVIVIOUNSKKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -1150.003 1000 - -NAME: PFSM-ammonio; [C25H14F41N2O3S]+ -PRECURSORMZ: 1199.999770069 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H14F41N2O3S]+ -SMILES: O=S(=O)(NCCC[N+](O)(C)C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPYUCDUEBCNTMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -89.966 1000 -218.986 1000 -418.973 1000 -482.935 1000 -537.977 1000 -584.007 1000 -1200 1000 - -NAME: FT-sulfonic_acid; C3H5F3O4S -PRECURSORMZ: 192.97878902 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H5F3O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)F -INCHIKEY: MPGYTFGUGSYMIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 7 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.979 1000 - -NAME: FT-sulfonic_acid; C4H5F5O4S -PRECURSORMZ: 242.97559546 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H5F5O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)F -INCHIKEY: NPDKKUMXYIXYGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 8 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.976 1000 - -NAME: FT-sulfonic_acid; C5H5F7O4S -PRECURSORMZ: 292.9724019 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H5F7O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVMUWRHNIQREHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 9 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.972 1000 - -NAME: FT-sulfonic_acid; C6H5F9O4S -PRECURSORMZ: 342.96920834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H5F9O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FVJAERWLICOZSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -342.969 1000 - -NAME: FT-sulfonic_acid; C7H5F11O4S -PRECURSORMZ: 392.96601478 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H5F11O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDZUVFCZDWZHHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 11 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -392.966 1000 - -NAME: FT-sulfonic_acid; C8H5F13O4S -PRECURSORMZ: 442.96282122 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H5F13O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWHCHVHSCCYMJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -442.963 1000 - -NAME: FT-sulfonic_acid; C9H5F15O4S -PRECURSORMZ: 492.95962766 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H5F15O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZZQKNCHBPCJOSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -492.96 1000 - -NAME: FT-sulfonic_acid; C10H5F17O4S -PRECURSORMZ: 542.9564341 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H5F17O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRJWTMNIGCNXFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -542.956 1000 - -NAME: FT-sulfonic_acid; C11H5F19O4S -PRECURSORMZ: 592.95324054 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H5F19O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QHPUGDMKHLYWBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -592.953 1000 - -NAME: FT-sulfonic_acid; C12H5F21O4S -PRECURSORMZ: 642.95004698 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H5F21O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VZRLLSHWSAZVCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -642.95 1000 - -NAME: FT-sulfonic_acid; C13H5F23O4S -PRECURSORMZ: 692.94685342 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H5F23O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BGIREOVTDATSNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -692.947 1000 - -NAME: FT-sulfonic_acid; C14H5F25O4S -PRECURSORMZ: 742.94365986 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H5F25O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNEFKNXGMXJIPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -742.944 1000 - -NAME: FT-sulfonic_acid; C15H5F27O4S -PRECURSORMZ: 792.9404663 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H5F27O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GMMSPRHTZIIQCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -792.94 1000 - -NAME: FT-sulfonic_acid; C16H5F29O4S -PRECURSORMZ: 842.93727274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H5F29O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFYQTYHFYXMVJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -842.937 1000 - -NAME: FT-sulfonic_acid; C17H5F31O4S -PRECURSORMZ: 892.93407918 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H5F31O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNHNWGIBPDVNHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -892.934 1000 - -NAME: FT-sulfonic_acid; C18H5F33O4S -PRECURSORMZ: 942.93088562 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H5F33O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XQRMNWYYTHHLKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -942.931 1000 - -NAME: FT-sulfonic_acid; C19H5F35O4S -PRECURSORMZ: 992.92769206 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H5F35O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POJOAZKTFGCJMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -992.928 1000 - -NAME: FT-sulfonic_acid; C20H5F37O4S -PRECURSORMZ: 1042.9244985 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H5F37O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYRYBLAISHENKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -1042.924 1000 - -NAME: FT-sulfonic_acid; C21H5F39O4S -PRECURSORMZ: 1092.92130494 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H5F39O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UVJWRBQGOBDLOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -1092.921 1000 - -NAME: FT-sulfonic_acid; C22H5F41O4S -PRECURSORMZ: 1142.91811138 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H5F41O4S -SMILES: O=S(=O)(O)C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DUASSXNQJVXWPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfonic_acid -Num Peaks: 12 -79.957 1000 -80.965 1000 -94.981 1000 -118.993 1000 -122.976 1000 -168.989 1000 -192.989 1000 -242.986 1000 -292.983 1000 -318.98 1000 -424.952 1000 -1142.918 1000 - -NAME: PFAP-N_PFSE_disubstituted; C10H19F6N2O8PS2 -PRECURSORMZ: 503.015188394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H19F6N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)F -INCHIKEY: NDRDNDUZAQLKGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 2 -168.99 1000 -503.015 1000 - -NAME: PFAP-N_PFSE_disubstituted; C11H19F8N2O8PS2 -PRECURSORMZ: 553.011994834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H19F8N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: CDQVULZYLDYQPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -553.012 1000 - -NAME: PFAP-N_PFSE_disubstituted; C12H19F10N2O8PS2 -PRECURSORMZ: 603.008801274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H19F10N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YTNQAJHFNWBKTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -603.009 1000 - -NAME: PFAP-N_PFSE_disubstituted; C13H19F12N2O8PS2 -PRECURSORMZ: 653.005607714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H19F12N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FPAUGNWUGAOLDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -653.006 1000 - -NAME: PFAP-N_PFSE_disubstituted; C14H19F14N2O8PS2 -PRECURSORMZ: 703.002414154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H19F14N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXLQZTIFLGFDGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -703.002 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCHLPTBQVWWBBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJQZJFXTZBVLBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXWBAORFUNGFHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCHFKBKYUCGONW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SNXOGVWKTIWDAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEBWZKGWNRMLFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLYFQWDOIDZDPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPBODHGLGMFFGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTPYMYBGDRQTAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVUQAVLEAPRRNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYMUXZFRBHAOKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BXVHEKUHPUCCQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBLMGMDXZYNCLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQIXSCTYJSJKMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRFWHUAWVURXDJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C11H19F8N2O8PS2 -PRECURSORMZ: 553.011994834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H19F8N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: CDQVULZYLDYQPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -553.012 1000 - -NAME: PFAP-N_PFSE_disubstituted; C12H19F10N2O8PS2 -PRECURSORMZ: 603.008801274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H19F10N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: JXTCYXZAUIWQJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -603.009 1000 - -NAME: PFAP-N_PFSE_disubstituted; C13H19F12N2O8PS2 -PRECURSORMZ: 653.005607714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H19F12N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCVYXLPLWDQNPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -653.006 1000 - -NAME: PFAP-N_PFSE_disubstituted; C14H19F14N2O8PS2 -PRECURSORMZ: 703.002414154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H19F14N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNNCZDNIXQMXJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -703.002 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQYILNFVEQHSNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FWIFERAYPNEWFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HPGPLFZIMGJSAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QTZQUOPBLKPBTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YRXQRHSRLHICMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWACDOQHHUBSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWQUSUKHUGXQOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKOVZLJXAGGEHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALAVVCASIZEOMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QDCPDXPSOLFWTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBTSLBBQMAXZAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVEYYKPSKVCKQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOCMKIIRKHGTBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCGJSKSDPPMNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAIFALMEJUFANC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LXDGDLIFUUVEIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C12H19F10N2O8PS2 -PRECURSORMZ: 603.008801274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H19F10N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YTNQAJHFNWBKTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -603.009 1000 - -NAME: PFAP-N_PFSE_disubstituted; C13H19F12N2O8PS2 -PRECURSORMZ: 653.005607714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H19F12N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCVYXLPLWDQNPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -653.006 1000 - -NAME: PFAP-N_PFSE_disubstituted; C14H19F14N2O8PS2 -PRECURSORMZ: 703.002414154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H19F14N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNOPWQJRAMHXTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -703.002 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWSSMNSIVOZKTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXYCTRYQOYCTFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXOVDPBZVHRMGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XBDKSHRXDMADMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGWHNTSRNLCRRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUHJLRYNWZNLMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOWKWOAEVUXKCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WCZMVSYGVYNINU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZVVNQKPWAWJAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBBOULQVRQLJJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUKGZDKPJOUWHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HKVUQHIZVJYRQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TZYPSZBXRQCEIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFNNUDLCAWRKNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGPNMHKDVCAWRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GFUKRNGZGMXXQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVTZQDYTKMAWBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C13H19F12N2O8PS2 -PRECURSORMZ: 653.005607714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H19F12N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FPAUGNWUGAOLDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -653.006 1000 - -NAME: PFAP-N_PFSE_disubstituted; C14H19F14N2O8PS2 -PRECURSORMZ: 703.002414154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H19F14N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XNNCZDNIXQMXJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -703.002 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWSSMNSIVOZKTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: N,N'-Phosphinicobis(oxy-2,1-ethanediyl)bis(N-ethyl-perfluoro-1-butanesulfonamide) -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNHYIZUGCWLZHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBJQXMOUXNPZOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOZJGLBMMRVMBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBIQMEWWPHKIFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEIKFBWHCXYXRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AQFPDHULOUYCDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUPNFEROMBXXIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IJWJTJSTRVUZFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACAIZSKKBHCGMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GIEINOLYGHHKLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWAFVHERBMOKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPHFEVJJEIIALM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKGNWIKTJWHNAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHFVFZZLDFOFIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGJGUZNQGGEZEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBIVHDVLXKXUHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIDMLBYOAMGWGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C14H19F14N2O8PS2 -PRECURSORMZ: 703.002414154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H19F14N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXLQZTIFLGFDGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -703.002 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MQYILNFVEQHSNP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXYCTRYQOYCTFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBJQXMOUXNPZOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: N,N'-[Phosphinicobis(oxy-2,1-ethanediyl)]bis[N-ethyl-perfluoropentanesulfonamide] -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJFPABCSTACHQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GCJYREUJYNGKJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VKCCDVPXRSXVLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REMKMOVBABKWEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKVMQLFWSOLUBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCOZDTRYPJQKSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWWXJLWIXOZCRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYYKYISOBARALB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLSRIJXPVUDHAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPTFIWLUNCPUOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXBRNBCEAXQDMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NIBOVDMDBOIUOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCSXOPRFWYSIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YOBKBAIRMWBHKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKKPJEKNKHPRML-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRXJAISRFSKKDH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C15H19F16N2O8PS2 -PRECURSORMZ: 752.999220594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H19F16N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCHLPTBQVWWBBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -752.999 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FWIFERAYPNEWFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXOVDPBZVHRMGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOZJGLBMMRVMBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GCJYREUJYNGKJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: N,N'-[Phosphinicobis(oxy-2,1-ethanediyl)]bis[N-ethyl-perfluorohexanesulfonamide] -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UKMBKFIROBWXCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AISZLPZEXFWGFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOCGXXRASPYTGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAZRPMIDWYBACR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VDCKHIRPLVQSBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOXBZLPRIOMQFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRCVLFGXLWDFEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IGYYNNMCXYYXLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUIAYPREKGQXGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCSDDXBWBAZOAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PVCJSLNTBYBOEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FTMAOLYLOBXQAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXBKDLNJYPDNRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQYUNCXJNJUABR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBLNAUOMTKOHPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C16H19F18N2O8PS2 -PRECURSORMZ: 802.996027034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H19F18N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJQZJFXTZBVLBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -802.996 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HPGPLFZIMGJSAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XBDKSHRXDMADMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBIQMEWWPHKIFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VKCCDVPXRSXVLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AISZLPZEXFWGFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: Bis(2-{ethyl[(perfluoroheptyl)sulfonyl]amino}ethyl) hydrogen phosphate -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCAARETZDBIMDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISZNTSJVBMDUJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGWUMXUPNSAJGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWQIVRCANIOOKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWKDZSAZAZJTLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBWUIBKHYYASEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJQIPHIZSAOHNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZPGAOAZEGSMBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDSSYIRCJUZIEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NDJKGBHCFOTDAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDQUUYURLUMKSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WJIGMCIYRBGDCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLMJQXPVZURSKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CGKYHFPJTZTBGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C17H19F20N2O8PS2 -PRECURSORMZ: 852.992833474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H19F20N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CXWBAORFUNGFHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -852.993 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QTZQUOPBLKPBTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGWHNTSRNLCRRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEIKFBWHCXYXRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REMKMOVBABKWEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOCGXXRASPYTGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISZNTSJVBMDUJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: Bis(2-{ethyl[(perfluorooctyl)sulfonyl]amino}ethyl) hydrogen phosphate -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BZZAKKWGRKFWJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLJGWTZHTPMBNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAJHUVUPIJWQNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPDLJVWSPYWJMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPIRFITVYSWICN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LFVKRZCHHARSBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNRHVNZDPOSASR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LODVMPNZHNIMLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWTSUQXHNFHLAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UCCQXYYYAIPVLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCZJGZXKVKTFMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIPZHEPFNVZDBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFOLRCBZQKAHTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C18H19F22N2O8PS2 -PRECURSORMZ: 902.989639914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H19F22N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCHFKBKYUCGONW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -902.99 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YRXQRHSRLHICMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUHJLRYNWZNLMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AQFPDHULOUYCDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKVMQLFWSOLUBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAZRPMIDWYBACR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGWUMXUPNSAJGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLJGWTZHTPMBNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLWCFUSCCKTWAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCFTFQXFTYDDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYOMSWCEEVGQEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKPFXOFMBHENBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEEYCPBACLOOQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKTKXENWDNSWTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZJFLYKANBXNCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOPYCBIMNWAMHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNDFSWKMWHHKLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAORCJRWDJZBMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MWDMUFDEZXIOBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDESMFAGILTMLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C19H19F24N2O8PS2 -PRECURSORMZ: 952.986446354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H19F24N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SNXOGVWKTIWDAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -952.986 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWACDOQHHUBSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOWKWOAEVUXKCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUPNFEROMBXXIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCOZDTRYPJQKSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VDCKHIRPLVQSBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWQIVRCANIOOKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAJHUVUPIJWQNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCFTFQXFTYDDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PKNXYWCLSVQSFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTAZIPCRISNSSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWENCZWYHYQOAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYGCDMVGSMIMKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XAFRTHQVANTNGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZFBMNBUOBQMQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWSTVFZZIJSHIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJADBVMMPOAWHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJONXEKRNOPIFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCALYHVHNBBDIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEPGLXNIRPFSKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C20H19F26N2O8PS2 -PRECURSORMZ: 1002.983252794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H19F26N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEBWZKGWNRMLFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1002.983 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWQUSUKHUGXQOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WCZMVSYGVYNINU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IJWJTJSTRVUZFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWWXJLWIXOZCRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOXBZLPRIOMQFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWKDZSAZAZJTLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZPDLJVWSPYWJMP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYOMSWCEEVGQEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTAZIPCRISNSSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOIGKITYNJZZKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HGMSMFNXRGLWGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCBUSTKENVBVPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGSPSUOREMPHTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZHGKQODGLLRYLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFCOXKFYFBTZTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYQKJZMFQWVJHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WNGFXUWQCSLUPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEBXLSDENLTZEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJCIRTUDDJEZMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C21H19F28N2O8PS2 -PRECURSORMZ: 1052.980059234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H19F28N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLYFQWDOIDZDPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1052.98 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKOVZLJXAGGEHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZVVNQKPWAWJAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACAIZSKKBHCGMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYYKYISOBARALB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRCVLFGXLWDFEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBWUIBKHYYASEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPIRFITVYSWICN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKPFXOFMBHENBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWENCZWYHYQOAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HGMSMFNXRGLWGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZWZBGTJNPRRCKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJACEGIOCRSTOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYBXOABCGSHKTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXNARKPVNWXGDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DXPDDQJOKYJTHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZILHYDOANFEULM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPMOFHOWYGZFTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRPARTULWXMXMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJZFHSBMNDZUME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C22H19F30N2O8PS2 -PRECURSORMZ: 1102.976865674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H19F30N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPBODHGLGMFFGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1102.977 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALAVVCASIZEOMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBBOULQVRQLJJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GIEINOLYGHHKLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLSRIJXPVUDHAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IGYYNNMCXYYXLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJQIPHIZSAOHNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LFVKRZCHHARSBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEEYCPBACLOOQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYGCDMVGSMIMKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCBUSTKENVBVPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJACEGIOCRSTOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MHUMOEXORBAVBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CRNGEQSCIMCSOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UUNUENVWGYEDIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPRFNMMONRKCNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWEBCVATIVZAIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLWQFVJIJBHWQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNAVZLLAOJDZIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQZDEVVLCJFXIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C23H19F32N2O8PS2 -PRECURSORMZ: 1152.973672114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H19F32N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTPYMYBGDRQTAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1152.974 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QDCPDXPSOLFWTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUKGZDKPJOUWHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBWAFVHERBMOKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPTFIWLUNCPUOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUIAYPREKGQXGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LZPGAOAZEGSMBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNRHVNZDPOSASR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKTKXENWDNSWTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XAFRTHQVANTNGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGSPSUOREMPHTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYBXOABCGSHKTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CRNGEQSCIMCSOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XARGMOXYWQWBQM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUAHBVLTRGEJLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AASYPFZTSQOGTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PIZYNUCCCOQGMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLGZLJMQABJBPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWUYPUXFIXLVMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVXZVLCZNJBANR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C24H19F34N2O8PS2 -PRECURSORMZ: 1202.970478554 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H19F34N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVUQAVLEAPRRNV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1202.97 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBTSLBBQMAXZAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HKVUQHIZVJYRQU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPHFEVJJEIIALM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXBRNBCEAXQDMM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCSDDXBWBAZOAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDSSYIRCJUZIEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LODVMPNZHNIMLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZJFLYKANBXNCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZFBMNBUOBQMQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZHGKQODGLLRYLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXNARKPVNWXGDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UUNUENVWGYEDIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUAHBVLTRGEJLH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LMXITAZXKAJDQN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPNDLLSXVBIBIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEEGFXRMQKWARR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVMVPTWGXIJBNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMVJWQYGHARHDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNQIIOGZFQAOHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C25H19F36N2O8PS2 -PRECURSORMZ: 1252.967284994 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H19F36N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYMUXZFRBHAOKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1252.967 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVEYYKPSKVCKQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TZYPSZBXRQCEIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKGNWIKTJWHNAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NIBOVDMDBOIUOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PVCJSLNTBYBOEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NDJKGBHCFOTDAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWTSUQXHNFHLAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOPYCBIMNWAMHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWSTVFZZIJSHIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFCOXKFYFBTZTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DXPDDQJOKYJTHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPRFNMMONRKCNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AASYPFZTSQOGTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPNDLLSXVBIBIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YLIGEQHJQZUCFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXOBZQXPHJPUBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPPWIIXDDGACLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IFVZHEVKEXPLFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C44H19F74N2O8PS2 -PRECURSORMZ: 2202.906607354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H19F74N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBKNXKUMBNDTAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2202.906 1000 - -NAME: PFAP-N_PFSE_disubstituted; C26H19F38N2O8PS2 -PRECURSORMZ: 1302.964091434 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H19F38N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BXVHEKUHPUCCQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1302.964 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOCMKIIRKHGTBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFNNUDLCAWRKNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHFVFZZLDFOFIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYCSXOPRFWYSIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FTMAOLYLOBXQAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDQUUYURLUMKSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UCCQXYYYAIPVLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNDFSWKMWHHKLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJADBVMMPOAWHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYQKJZMFQWVJHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZILHYDOANFEULM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWEBCVATIVZAIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PIZYNUCCCOQGMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEEGFXRMQKWARR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXOBZQXPHJPUBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEAROFUFTMYQCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GCLWLEZIGUFIGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C44H19F74N2O8PS2 -PRECURSORMZ: 2202.906607354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H19F74N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FYEFZYFAWYWBEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2202.906 1000 - -NAME: PFAP-N_PFSE_disubstituted; C45H19F76N2O8PS2 -PRECURSORMZ: 2252.903413794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45H19F76N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEFJWRKGDVSNQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2252.903 1000 - -NAME: PFAP-N_PFSE_disubstituted; C27H19F40N2O8PS2 -PRECURSORMZ: 1352.960897874 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H19F40N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBLMGMDXZYNCLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1352.961 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCGJSKSDPPMNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGPNMHKDVCAWRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGJGUZNQGGEZEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YOBKBAIRMWBHKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXBKDLNJYPDNRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WJIGMCIYRBGDCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VCZJGZXKVKTFMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAORCJRWDJZBMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJONXEKRNOPIFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WNGFXUWQCSLUPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPMOFHOWYGZFTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLWQFVJIJBHWQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLGZLJMQABJBPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVMVPTWGXIJBNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPPWIIXDDGACLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GCLWLEZIGUFIGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C44H19F74N2O8PS2 -PRECURSORMZ: 2202.906607354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H19F74N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GABDZEUPDDRVSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2202.906 1000 - -NAME: PFAP-N_PFSE_disubstituted; C45H19F76N2O8PS2 -PRECURSORMZ: 2252.903413794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45H19F76N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYRXPBGZUZQPMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2252.903 1000 - -NAME: PFAP-N_PFSE_disubstituted; C46H19F78N2O8PS2 -PRECURSORMZ: 2302.900220234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46H19F78N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGYCCTLCICYYSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2302.9 1000 - -NAME: PFAP-N_PFSE_disubstituted; C28H19F42N2O8PS2 -PRECURSORMZ: 1402.957704314 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H19F42N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQIXSCTYJSJKMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1402.958 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAIFALMEJUFANC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GFUKRNGZGMXXQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBIVHDVLXKXUHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKKPJEKNKHPRML-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQYUNCXJNJUABR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLMJQXPVZURSKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIPZHEPFNVZDBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MWDMUFDEZXIOBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCALYHVHNBBDIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEBXLSDENLTZEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRPARTULWXMXMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNAVZLLAOJDZIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWUYPUXFIXLVMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMVJWQYGHARHDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IFVZHEVKEXPLFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C44H19F74N2O8PS2 -PRECURSORMZ: 2202.906607354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H19F74N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FYEFZYFAWYWBEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2202.906 1000 - -NAME: PFAP-N_PFSE_disubstituted; C45H19F76N2O8PS2 -PRECURSORMZ: 2252.903413794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45H19F76N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYRXPBGZUZQPMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2252.903 1000 - -NAME: PFAP-N_PFSE_disubstituted; C46H19F78N2O8PS2 -PRECURSORMZ: 2302.900220234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46H19F78N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IVKNKCAOFSYMFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2302.9 1000 - -NAME: PFAP-N_PFSE_disubstituted; C47H19F80N2O8PS2 -PRECURSORMZ: 2352.897026674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47H19F80N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POXPFUKXMUURTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2352.897 1000 - -NAME: PFAP-N_PFSE_disubstituted; C29H19F44N2O8PS2 -PRECURSORMZ: 1452.954510754 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H19F44N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRFWHUAWVURXDJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1452.954 1000 - -NAME: PFAP-N_PFSE_disubstituted; C30H19F46N2O8PS2 -PRECURSORMZ: 1502.951317194 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H19F46N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LXDGDLIFUUVEIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1502.951 1000 - -NAME: PFAP-N_PFSE_disubstituted; C31H19F48N2O8PS2 -PRECURSORMZ: 1552.948123634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H19F48N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VVTZQDYTKMAWBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1552.948 1000 - -NAME: PFAP-N_PFSE_disubstituted; C32H19F50N2O8PS2 -PRECURSORMZ: 1602.944930074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H19F50N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIDMLBYOAMGWGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1602.945 1000 - -NAME: PFAP-N_PFSE_disubstituted; C33H19F52N2O8PS2 -PRECURSORMZ: 1652.941736514 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H19F52N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRXJAISRFSKKDH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1652.942 1000 - -NAME: PFAP-N_PFSE_disubstituted; C34H19F54N2O8PS2 -PRECURSORMZ: 1702.938542954 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H19F54N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBLNAUOMTKOHPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1702.939 1000 - -NAME: PFAP-N_PFSE_disubstituted; C35H19F56N2O8PS2 -PRECURSORMZ: 1752.935349394 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H19F56N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CGKYHFPJTZTBGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1752.935 1000 - -NAME: PFAP-N_PFSE_disubstituted; C36H19F58N2O8PS2 -PRECURSORMZ: 1802.932155834 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H19F58N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFOLRCBZQKAHTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1802.932 1000 - -NAME: PFAP-N_PFSE_disubstituted; C37H19F60N2O8PS2 -PRECURSORMZ: 1852.928962274 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H19F60N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDESMFAGILTMLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1852.929 1000 - -NAME: PFAP-N_PFSE_disubstituted; C38H19F62N2O8PS2 -PRECURSORMZ: 1902.925768714 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H19F62N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEPGLXNIRPFSKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1902.926 1000 - -NAME: PFAP-N_PFSE_disubstituted; C39H19F64N2O8PS2 -PRECURSORMZ: 1952.922575154 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H19F64N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJCIRTUDDJEZMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -1952.923 1000 - -NAME: PFAP-N_PFSE_disubstituted; C40H19F66N2O8PS2 -PRECURSORMZ: 2002.919381594 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H19F66N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJZFHSBMNDZUME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2002.919 1000 - -NAME: PFAP-N_PFSE_disubstituted; C41H19F68N2O8PS2 -PRECURSORMZ: 2052.916188034 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H19F68N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQZDEVVLCJFXIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2052.916 1000 - -NAME: PFAP-N_PFSE_disubstituted; C42H19F70N2O8PS2 -PRECURSORMZ: 2102.912994474 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H19F70N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MVXZVLCZNJBANR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2102.913 1000 - -NAME: PFAP-N_PFSE_disubstituted; C43H19F72N2O8PS2 -PRECURSORMZ: 2152.909800914 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C43H19F72N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNQIIOGZFQAOHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2152.91 1000 - -NAME: PFAP-N_PFSE_disubstituted; C44H19F74N2O8PS2 -PRECURSORMZ: 2202.906607354 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C44H19F74N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBKNXKUMBNDTAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2202.906 1000 - -NAME: PFAP-N_PFSE_disubstituted; C45H19F76N2O8PS2 -PRECURSORMZ: 2252.903413794 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C45H19F76N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEFJWRKGDVSNQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2252.903 1000 - -NAME: PFAP-N_PFSE_disubstituted; C46H19F78N2O8PS2 -PRECURSORMZ: 2302.900220234 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C46H19F78N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XGYCCTLCICYYSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2302.9 1000 - -NAME: PFAP-N_PFSE_disubstituted; C47H19F80N2O8PS2 -PRECURSORMZ: 2352.897026674 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C47H19F80N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POXPFUKXMUURTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2352.897 1000 - -NAME: PFAP-N_PFSE_disubstituted; C48H19F82N2O8PS2 -PRECURSORMZ: 2402.893833114 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C48H19F82N2O8PS2 -SMILES: O=P(O)(OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCN(CC)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OGCFRAJEQSWMFN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-N_PFSE_disubstituted -Num Peaks: 3 -168.99 1000 -525.978 1000 -2402.894 1000 - -NAME: PFCA-H; C4H3F3O4 -PRECURSORMZ: 170.99106825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H3F3O4 -SMILES: O=C(O)C(F)C(F)(F)C(=O)O -INCHIKEY: ONVXOMZCAAXUJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 1 -170.991 1000 - -NAME: PFCA-H; C5H3F5O4 -PRECURSORMZ: 220.98787469 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H3F5O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: ONKGNLIHUWVXRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 1 -220.988 1000 - -NAME: PFCA-H; C6H3F7O4 -PRECURSORMZ: 270.98468113 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H3F7O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: BXSSGHXDUJIUPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 2 -242.986 1000 -270.985 1000 - -NAME: PFCA-H; C7H3F9O4 -PRECURSORMZ: 320.98148757 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H3F9O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: AYPTUOXSKDGTDH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -242.986 1000 -292.983 1000 -320.981 1000 - -NAME: PFCA-H; C8H3F11O4 -PRECURSORMZ: 370.97829401 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H3F11O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: FPHOYYLCSLXCSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -242.986 1000 -292.983 1000 -342.98 1000 -370.978 1000 - -NAME: PFCA-H; C9H3F13O4 -PRECURSORMZ: 420.97510045 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H3F13O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: ANWQAFOQTZKSNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -242.986 1000 -292.983 1000 -342.98 1000 -420.975 1000 - -NAME: PFCA-H; C10H3F15O4 -PRECURSORMZ: 470.97190689 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H3F15O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: WBLONSRMHCPJFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -242.986 1000 -292.983 1000 -342.98 1000 -470.972 1000 - -NAME: PFCA-H; C11H3F17O4 -PRECURSORMZ: 520.96871333 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H3F17O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: SVYFBQKZSGNGTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -520.969 1000 - -NAME: PFCA-H; C12H3F19O4 -PRECURSORMZ: 570.96551977 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H3F19O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: ZMOPKVUAUJNFPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -570.966 1000 - -NAME: PFCA-H; C13H3F21O4 -PRECURSORMZ: 620.96232621 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H3F21O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: QOAVDLOXFVXQNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -620.962 1000 - -NAME: PFCA-H; C14H3F23O4 -PRECURSORMZ: 670.95913265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H3F23O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: BJLZQHVYBLNTGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -670.959 1000 - -NAME: PFCA-H; C15H3F25O4 -PRECURSORMZ: 720.95593909 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H3F25O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: TZCNLEFTWVBTTI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -720.956 1000 - -NAME: PFCA-H; C16H3F27O4 -PRECURSORMZ: 770.95274553 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H3F27O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: HMVWYRDVJWPYFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -770.953 1000 - -NAME: PFCA-H; C17H3F29O4 -PRECURSORMZ: 820.94955197 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H3F29O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: QYDAIYQXASMKDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -820.95 1000 - -NAME: PFCA-H; C18H3F31O4 -PRECURSORMZ: 870.94635841 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H3F31O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: UMQNTQAGFJHLFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -870.946 1000 - -NAME: PFCA-H; C19H3F33O4 -PRECURSORMZ: 920.94316485 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H3F33O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: WMIVDKVUODJREY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -920.943 1000 - -NAME: PFCA-H; C20H3F35O4 -PRECURSORMZ: 970.93997129 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H3F35O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: NZECPOCIBILTHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -970.94 1000 - -NAME: PFCA-H; C21H3F37O4 -PRECURSORMZ: 1020.93677773 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H3F37O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: JMSVMZMMLCGQQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -1020.937 1000 - -NAME: PFCA-H; C22H3F39O4 -PRECURSORMZ: 1070.93358417 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H3F39O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: QDCMPMJEOUGUDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -1070.934 1000 - -NAME: PFCA-H; C23H3F41O4 -PRECURSORMZ: 1120.93039061 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H3F41O4 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O -INCHIKEY: YBDJKUPBHYNUEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -242.986 1000 -292.983 1000 -342.98 1000 -492.97 1000 -1120.93 1000 - -NAME: Perfluorocyclohexane sulfonic acid -PRECURSORMZ: 360.93980001 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF11O3S -SMILES: O=S(=O)(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: VFOJXEHRTNGBDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -281.991 1000 -318.98 1000 -360.94 1000 - -NAME: 1-Perfluoromethylcyclohexane-1-sulfonic acid -PRECURSORMZ: 410.93660645 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF13O3S -SMILES: O=S(=O)(O)C1(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: MNVKTKIHXLQSLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -331.988 1000 -410.937 1000 - -NAME: Perfluoro-1-(perfluoroethyl)cyclohexanesulfonic acid -PRECURSORMZ: 460.93341289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF15O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: AGFWEBMALSMQMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -381.984 1000 -460.933 1000 - -NAME: PFSA-cyclic_VariableBranch; C9HF17O3S -PRECURSORMZ: 510.93021933 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF17O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: VOYPBUZWWPNSKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -431.981 1000 -510.93 1000 - -NAME: PFSA-cyclic_VariableBranch; C10HF19O3S -PRECURSORMZ: 560.92702577 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF19O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: IJSABDYSKBYHPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -481.978 1000 -560.927 1000 - -NAME: PFSA-cyclic_VariableBranch; C11HF21O3S -PRECURSORMZ: 610.92383221 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF21O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: HVAPMOFYPNERMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -531.975 1000 -610.924 1000 - -NAME: PFSA-cyclic_VariableBranch; C12HF23O3S -PRECURSORMZ: 660.92063865 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF23O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: IALSDCOCRZSZIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -581.972 1000 -660.921 1000 - -NAME: PFSA-cyclic_VariableBranch; C13HF25O3S -PRECURSORMZ: 710.91744509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF25O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: IIJWHZWXIXQWKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -631.968 1000 -710.917 1000 - -NAME: PFSA-cyclic_VariableBranch; C14HF27O3S -PRECURSORMZ: 760.91425153 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF27O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: KOJQETDGZAATMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -681.965 1000 -760.914 1000 - -NAME: PFSA-cyclic_VariableBranch; C15HF29O3S -PRECURSORMZ: 810.91105797 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF29O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: NYMYEZZPLRDEIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -731.962 1000 -810.911 1000 - -NAME: PFSA-cyclic_VariableBranch; C16HF31O3S -PRECURSORMZ: 860.90786441 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF31O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: MIGGFXURDIRZCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -781.959 1000 -860.908 1000 - -NAME: PFSA-cyclic_VariableBranch; C17HF33O3S -PRECURSORMZ: 910.90467085 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF33O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: FIXQNJHPOVIPTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -831.956 1000 -910.905 1000 - -NAME: PFSA-cyclic_VariableBranch; C18HF35O3S -PRECURSORMZ: 960.90147729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF35O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: SZBZSAANUYXLGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -881.953 1000 -960.901 1000 - -NAME: PFSA-cyclic_VariableBranch; C19HF37O3S -PRECURSORMZ: 1010.89828373 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF37O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: NYOOBVUNYZMYRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -931.949 1000 -1010.898 1000 - -NAME: PFSA-cyclic_VariableBranch; C20HF39O3S -PRECURSORMZ: 1060.89509017 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF39O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: QIAVATZPGAWFQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -981.946 1000 -1060.895 1000 - -NAME: PFSA-cyclic_VariableBranch; C21HF41O3S -PRECURSORMZ: 1110.89189661 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF41O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: IDAODYCNTNCOLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1031.943 1000 -1110.892 1000 - -NAME: PFSA-cyclic_VariableBranch; C22HF43O3S -PRECURSORMZ: 1160.88870305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF43O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: PZEOLYFQDYUZEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1081.94 1000 -1160.889 1000 - -NAME: PFSA-cyclic_VariableBranch; C23HF45O3S -PRECURSORMZ: 1210.88550949 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF45O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: MOZPDYXDPXZMLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1131.937 1000 -1210.885 1000 - -NAME: PFSA-cyclic_VariableBranch; C24HF47O3S -PRECURSORMZ: 1260.88231593 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF47O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: KIUSFQRSWJOGLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1181.933 1000 -1260.882 1000 - -NAME: PFSA-cyclic_VariableBranch; C25HF49O3S -PRECURSORMZ: 1310.87912237 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF49O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: DGLSXBIANOIQRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1231.93 1000 -1310.879 1000 - -NAME: PFSA-cyclic_VariableBranch; C26HF51O3S -PRECURSORMZ: 1360.87592881 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF51O3S -SMILES: O=S(=O)(O)C1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F -INCHIKEY: SEISBUHKFDEDFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-cyclic_VariableBranch -Num Peaks: 8 -98.956 1000 -118.993 1000 -168.989 1000 -218.986 1000 -268.983 1000 -318.98 1000 -1281.927 1000 -1360.876 1000 - -NAME: PFSM-ammonio; [C13H28F3N2O8S2]+ -PRECURSORMZ: 460.116642049 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H28F3N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)F -INCHIKEY: RVMMNSZDIADWFA-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -460.117 1000 - -NAME: PFSM-ammonio; [C14H28F5N2O8S2]+ -PRECURSORMZ: 510.113448489 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H28F5N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: MKABTQXTRQQXEW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -510.113 1000 - -NAME: PFSM-ammonio; [C15H28F7N2O8S2]+ -PRECURSORMZ: 560.110254929 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H28F7N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DVHYUBJUFWBZJS-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -560.11 1000 - -NAME: PFSM-ammonio; [C16H28F9N2O8S2]+ -PRECURSORMZ: 610.107061369 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H28F9N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZDOVAUURBRYOC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 10 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -610.107 1000 - -NAME: PFSM-ammonio; [C17H28F11N2O8S2]+ -PRECURSORMZ: 660.103867809 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H28F11N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RVVWOEGMAPPRRS-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -660.104 1000 - -NAME: PFSM-ammonio; [C18H28F13N2O8S2]+ -PRECURSORMZ: 710.100674249 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H28F13N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYXFDFHNVFUWGU-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -710.101 1000 - -NAME: PFSM-ammonio; [C19H28F15N2O8S2]+ -PRECURSORMZ: 760.097480689 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H28F15N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IAOBAYYCZWPCRG-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -760.097 1000 - -NAME: PFSM-ammonio; [C20H28F17N2O8S2]+ -PRECURSORMZ: 810.094287129 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H28F17N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYFSLQCQMUDKBO-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -810.094 1000 - -NAME: PFSM-ammonio; [C21H28F19N2O8S2]+ -PRECURSORMZ: 860.091093569 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H28F19N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJBNZIPPLGIOAQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -860.091 1000 - -NAME: PFSM-ammonio; [C22H28F21N2O8S2]+ -PRECURSORMZ: 910.087900009 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H28F21N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBCOLDIZAAMVJP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -910.088 1000 - -NAME: PFSM-ammonio; [C23H28F23N2O8S2]+ -PRECURSORMZ: 960.084706449 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H28F23N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BVZPOCWBGSEIQW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -960.085 1000 - -NAME: PFSM-ammonio; [C24H28F25N2O8S2]+ -PRECURSORMZ: 1010.081512889 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H28F25N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KICIEOMLUSLNNK-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1010.082 1000 - -NAME: PFSM-ammonio; [C25H28F27N2O8S2]+ -PRECURSORMZ: 1060.078319329 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H28F27N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IKZBRBQNSBVRGY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1060.078 1000 - -NAME: PFSM-ammonio; [C26H28F29N2O8S2]+ -PRECURSORMZ: 1110.075125769 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H28F29N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TYTFVRFYOWTDJB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1110.075 1000 - -NAME: PFSM-ammonio; [C27H28F31N2O8S2]+ -PRECURSORMZ: 1160.071932209 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H28F31N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLBNLEXOHFDNOT-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1160.072 1000 - -NAME: PFSM-ammonio; [C28H28F33N2O8S2]+ -PRECURSORMZ: 1210.068738649 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H28F33N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTVSKPYWTPYMSF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1210.069 1000 - -NAME: PFSM-ammonio; [C29H28F35N2O8S2]+ -PRECURSORMZ: 1260.065545089 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C29H28F35N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NAPOLDRNDQUQCT-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1260.066 1000 - -NAME: PFSM-ammonio; [C30H28F37N2O8S2]+ -PRECURSORMZ: 1310.062351529 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C30H28F37N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VNIXEXSJVKDQOZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1310.062 1000 - -NAME: PFSM-ammonio; [C31H28F39N2O8S2]+ -PRECURSORMZ: 1360.059157969 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C31H28F39N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZWFEPSIDCLXCY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1360.059 1000 - -NAME: PFSM-ammonio; [C32H28F41N2O8S2]+ -PRECURSORMZ: 1410.055964409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C32H28F41N2O8S2]+ -SMILES: O=S(=O)(O)CCCN(C(CO)CC[N+](C)(C)CC(O)CO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KJMINCPMYUKUQS-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 11 -118.993 1000 -168.989 1000 -318.98 1000 -411.968 1000 -437.984 1000 -483.042 1000 -513.052 1000 -559.988 1000 -605.046 1000 -635.056 1000 -1410.056 1000 - -NAME: FT-sulfoxide; C10H18F3NO5S2 -PRECURSORMZ: 352.050573807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H18F3NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)F -INCHIKEY: DTKSMOXEXJGMOH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 4 -152.039 1000 -206.049 1000 -256.032 1000 -352.051 1000 - -NAME: FT-sulfoxide; C11H18F5NO5S2 -PRECURSORMZ: 402.047380247 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H18F5NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)F -INCHIKEY: KAKCXEYGKQVTLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 4 -152.039 1000 -206.049 1000 -256.032 1000 -402.047 1000 - -NAME: FT-sulfoxide; C12H18F7NO5S2 -PRECURSORMZ: 452.044186687 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H18F7NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUIAJUMXBXIYHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 4 -152.039 1000 -206.049 1000 -256.032 1000 -452.044 1000 - -NAME: FT-sulfoxide; C13H18F9NO5S2 -PRECURSORMZ: 502.040993127 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H18F9NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVSBUXQVQMSEID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 4 -152.039 1000 -206.049 1000 -256.032 1000 -502.041 1000 - -NAME: FT-sulfoxide; C14H18F11NO5S2 -PRECURSORMZ: 552.037799567 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H18F11NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLUSBUQXUYTROI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 4 -152.039 1000 -206.049 1000 -256.032 1000 -552.038 1000 - -NAME: 6:2 Fluorotelomer sulfinyl amido sulfonic acid -PRECURSORMZ: 602.034606007 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H18F13NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AQNDOJSDPBVJMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -602.035 1000 - -NAME: FT-sulfoxide; C16H18F15NO5S2 -PRECURSORMZ: 652.031412447 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H18F15NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FULPJPAORUXWHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -652.031 1000 - -NAME: 8:2 Fluorotelomer sulfoxide amido sulfonic acid -PRECURSORMZ: 702.028218887 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H18F17NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKGMPVQXAFQLEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -702.028 1000 - -NAME: FT-sulfoxide; C18H18F19NO5S2 -PRECURSORMZ: 752.025025327 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H18F19NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZMVQQXWZWVAFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -752.025 1000 - -NAME: FT-sulfoxide; C19H18F21NO5S2 -PRECURSORMZ: 802.021831767 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H18F21NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBPHXVMHOXBREA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -802.022 1000 - -NAME: FT-sulfoxide; C20H18F23NO5S2 -PRECURSORMZ: 852.018638207 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H18F23NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BOQJJMCQNGKUFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -852.019 1000 - -NAME: FT-sulfoxide; C21H18F25NO5S2 -PRECURSORMZ: 902.015444647 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H18F25NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXTHMTKRHMMIKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -902.015 1000 - -NAME: FT-sulfoxide; C22H18F27NO5S2 -PRECURSORMZ: 952.012251087 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H18F27NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WJQBRQXOMIDMEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -952.012 1000 - -NAME: FT-sulfoxide; C23H18F29NO5S2 -PRECURSORMZ: 1002.009057527 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H18F29NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVBYSMMNGSKPQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1002.009 1000 - -NAME: FT-sulfoxide; C24H18F31NO5S2 -PRECURSORMZ: 1052.005863967 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H18F31NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUYWCOHXPGWXBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1052.006 1000 - -NAME: FT-sulfoxide; C25H18F33NO5S2 -PRECURSORMZ: 1102.002670407 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H18F33NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MPGAOGCIJZCXTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1102.003 1000 - -NAME: FT-sulfoxide; C26H18F35NO5S2 -PRECURSORMZ: 1151.999476847 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H18F35NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ACQYREJIEHFICS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1152 1000 - -NAME: FT-sulfoxide; C27H18F37NO5S2 -PRECURSORMZ: 1201.996283287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H18F37NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDAAIHCRJRRKPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1201.996 1000 - -NAME: FT-sulfoxide; C28H18F39NO5S2 -PRECURSORMZ: 1251.993089727 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H18F39NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KWDOOSOMLVEPEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1251.993 1000 - -NAME: FT-sulfoxide; C29H18F41NO5S2 -PRECURSORMZ: 1301.989896167 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H18F41NO5S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCS(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SALGBLOSIZMFPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-sulfoxide -Num Peaks: 5 -152.039 1000 -206.049 1000 -256.032 1000 -602.035 1000 -1301.99 1000 - -NAME: PFAP-PAP; CH2F3O4P -PRECURSORMZ: 164.957005215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: CH2F3O4P -SMILES: O=P(O)(O)OC(F)(F)F -INCHIKEY: XFSPFPFUBRZQFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -164.957 1000 - -NAME: PFAP-PAP; C2H2F5O4P -PRECURSORMZ: 214.953811655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C2H2F5O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)F -INCHIKEY: PRYVISBVTXTQOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -214.954 1000 - -NAME: PFAP-PAP; C3H2F7O4P -PRECURSORMZ: 264.950618095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H2F7O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVBJAOSFGHCYEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -264.951 1000 - -NAME: PFAP-PAP; C4H2F9O4P -PRECURSORMZ: 314.947424535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F9O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJTUHCJGGCJGFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -314.947 1000 - -NAME: PFAP-PAP; C5H2F11O4P -PRECURSORMZ: 364.944230975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F11O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OIKDGSCOJRUCTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -364.944 1000 - -NAME: PFAP-PAP; C6H2F13O4P -PRECURSORMZ: 414.941037415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F13O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNMIPZAYHCMYSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -414.941 1000 - -NAME: PFAP-PAP; C7H2F15O4P -PRECURSORMZ: 464.937843855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F15O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANCAGMREBPVLRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -464.938 1000 - -NAME: PFAP-PAP; C8H2F17O4P -PRECURSORMZ: 514.934650295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F17O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FYCJTNFGBQUWGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -514.935 1000 - -NAME: PFAP-PAP; C9H2F19O4P -PRECURSORMZ: 564.931456735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F19O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AASPCSXRLUECMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -564.931 1000 - -NAME: PFAP-PAP; C10H2F21O4P -PRECURSORMZ: 614.928263175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F21O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKCDIVZOWKITKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -614.928 1000 - -NAME: PFAP-PAP; C11H2F23O4P -PRECURSORMZ: 664.925069615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F23O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YTLSPZGRXBNNTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -664.925 1000 - -NAME: PFAP-PAP; C12H2F25O4P -PRECURSORMZ: 714.921876055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F25O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRPUBZKFCLGMAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -714.922 1000 - -NAME: PFAP-PAP; C13H2F27O4P -PRECURSORMZ: 764.918682495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F27O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KSQXKFQTDODYMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -764.919 1000 - -NAME: PFAP-PAP; C14H2F29O4P -PRECURSORMZ: 814.915488935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F29O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFDLTEXNVCMQQC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -814.915 1000 - -NAME: PFAP-PAP; C15H2F31O4P -PRECURSORMZ: 864.912295375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F31O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHPCWIUBQJXVMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -864.912 1000 - -NAME: PFAP-PAP; C16H2F33O4P -PRECURSORMZ: 914.909101815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F33O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFLSRFSNJUGMIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -914.909 1000 - -NAME: PFAP-PAP; C17H2F35O4P -PRECURSORMZ: 964.905908255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F35O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DIHJOAQQLPAYHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -964.906 1000 - -NAME: PFAP-PAP; C18H2F37O4P -PRECURSORMZ: 1014.902714695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F37O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGNNYJSPMNHWKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -1014.903 1000 - -NAME: PFAP-PAP; C19H2F39O4P -PRECURSORMZ: 1064.899521135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F39O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCZUVVOUSQYALE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -1064.9 1000 - -NAME: PFAP-PAP; C20H2F41O4P -PRECURSORMZ: 1114.896327575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F41O4P -SMILES: O=P(O)(O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEXXQWZDXMDCAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFAP-PAP -Num Peaks: 2 -78.959 1000 -1114.896 1000 - -NAME: PFCA-H; C6H4F6O3 -PRECURSORMZ: 236.999188315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H4F6O3 -SMILES: O=C(O)COC(F)(F)C(F)=CC(F)(F)F -INCHIKEY: ZFZXIMMYKHEGKN-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 2 -192.989 1000 -236.999 1000 - -NAME: PFCA-H; C7H4F8O3 -PRECURSORMZ: 286.995994755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H4F8O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: SXYNRHMECFGTNT-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -192.989 1000 -242.986 1000 -286.996 1000 - -NAME: PFCA-H; C8H4F10O3 -PRECURSORMZ: 336.992801195 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H4F10O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: WCTTXJARBKPVRT-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -192.989 1000 -242.986 1000 -292.983 1000 -336.993 1000 - -NAME: PFCA-H; C9H4F12O3 -PRECURSORMZ: 386.989607635 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H4F12O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: QYWCHRWWCRENRI-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 5 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -386.99 1000 - -NAME: PFCA-H; C10H4F14O3 -PRECURSORMZ: 436.986414075 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H4F14O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: PMMJGCIRIFSZLP-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 7 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -436.986 1000 - -NAME: PFCA-H; C11H4F16O3 -PRECURSORMZ: 486.983220515 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H4F16O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: SGLTWOYPCRYYKV-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -486.983 1000 - -NAME: PFCA-H; C12H4F18O3 -PRECURSORMZ: 536.980026955 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H4F18O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: ZQAKRMOTVWAFPL-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -536.98 1000 - -NAME: PFCA-H; C13H4F20O3 -PRECURSORMZ: 586.976833395 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H4F20O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: OBMDVYGWFYCEQS-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -586.977 1000 - -NAME: PFCA-H; C14H4F22O3 -PRECURSORMZ: 636.973639835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H4F22O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: VQJPRAWEZFJQJY-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -636.974 1000 - -NAME: PFCA-H; C15H4F24O3 -PRECURSORMZ: 686.970446275 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H4F24O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: BAFVVEVIGZTCPA-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -686.97 1000 - -NAME: PFCA-H; C16H4F26O3 -PRECURSORMZ: 736.967252715 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H4F26O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: CECFSBAXBLTQGA-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -736.967 1000 - -NAME: PFCA-H; C17H4F28O3 -PRECURSORMZ: 786.964059155 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H4F28O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: YFDZJXVZDSQDAD-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -786.964 1000 - -NAME: PFCA-H; C18H4F30O3 -PRECURSORMZ: 836.960865595 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H4F30O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: NQFNHDZJCDAOEX-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -836.961 1000 - -NAME: PFCA-H; C19H4F32O3 -PRECURSORMZ: 886.957672035 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H4F32O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: ZXNYHLYONIGFCE-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -886.958 1000 - -NAME: PFCA-H; C20H4F34O3 -PRECURSORMZ: 936.954478475 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H4F34O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: IWZPDFKIODPIDM-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -936.954 1000 - -NAME: PFCA-H; C21H4F36O3 -PRECURSORMZ: 986.951284915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H4F36O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: XKZMDVJQHXCDAF-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -986.951 1000 - -NAME: PFCA-H; C22H4F38O3 -PRECURSORMZ: 1036.948091355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H4F38O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: YCQSIYXNXZTOOO-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -1036.948 1000 - -NAME: PFCA-H; C23H4F40O3 -PRECURSORMZ: 1086.944897795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H4F40O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: MCNRTNRCYIJITH-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -1086.945 1000 - -NAME: PFCA-H; C24H4F42O3 -PRECURSORMZ: 1136.941704235 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H4F42O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: ZDEKYDWZIYSGJB-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -1136.942 1000 - -NAME: PFCA-H; C25H4F44O3 -PRECURSORMZ: 1186.938510675 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H4F44O3 -SMILES: O=C(O)COC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F -INCHIKEY: WFBQQHDNXIKBJT-IWQZZHSRSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 8 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.977 1000 -408.972 1000 -442.993 1000 -1186.938 1000 - -NAME: PFSA-ether; C3HF7O5S -PRECURSORMZ: 280.93601639 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3HF7O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: WVMSKLLESNCNTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -280.936 1000 - -NAME: PFSA-ether; C4HF9O5S -PRECURSORMZ: 330.93282283 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF9O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: ZKFJWFRLEQHUNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -330.933 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: FVCUTRVEMBBPPK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: NKKFJSGYALGMHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: HSIPORBFPNCTGP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: NIRDDFXWIFFFJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: IFOXRXBKRPDCOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: JHGQELQMCLMFNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: KBOSJAPZMDPCDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: TVXSQRNDYSTTGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: VKOOCKMHMXPTEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)F -INCHIKEY: JOZVSXZUCIKXFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C4HF9O5S -PRECURSORMZ: 330.93282283 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF9O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RCVAUNSCPDEZLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -330.933 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LPDPGJYFBSACGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IOHKGFDTGXTBNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FCVBWDDXWXNBQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PCOZJRLMGGYYTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: BJYFOXMLFGCZKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: JCUROUHHCMBGGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XMMZHSJIWAMXGU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IGYXBRRSEVUBQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QYLNRBLBOJJZOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: UHDMHVALBCOZCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: UHRLQAGTAZGYDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: JTKYSCZXFFYMKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HBVLGVVQRBLZSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SELDJTQTJLQBRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DMISIVYCQXWVLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RGOOZZRHOCMWJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HUSOPJHMRWMFSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QWWGQOIQXRCSFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PVGAYMAGBMSGJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LFOHJGKYESYBHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LPKHDTIFNIQOQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NTBDQYJNBWIQET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: OPTIEAHGIUJEIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: CAPFMSVRBJWNMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DVQDFHZJAQNCHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: TZUVBHUTJYUBSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PUPUXAXQKKRNTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NJMJSPRGLDAECO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DZQNHTNLMYTEOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IPCHFOUFTBFSEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NNHSHYBADPOZAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FDFBUUWQUJWBGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: MOZWKWULGDYGMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: CDYDBVGAEHEWFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: OGEGWJAVODWUKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: WDQBGGOSMKEINE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QEWQRYNOLGYBLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DLBMOTCYUQOBTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: VUWJWOUDWONBHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: ASAWCKTVDUZDAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: CDOMLIPSOAILRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IQCABDUPTLEODP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: YTFYPKCEVCSGHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XBEVSWZKUWSZQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IGIXWNRRLDEQMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SGXGORSAHGQAMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RFZWFICZVNTFAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LXPCYIVOWVQMLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GSWMJCNAIMJAPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: OFOBABXXXIYADG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: YGCJQMOAJRSDGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: KDFUMBXLHNFSAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: ZGEXJIMAQUOUOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: KAGGSSLWNXUIOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DSNOOFFDMWSFCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IZIGKPHXQWOCAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HWSVJHWSZAGFKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: KNJVLIKYHGSZHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FYKGMJUDHYRYHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: VGOLEXWALVDENU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RQOLTYJDMKYOPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DVJDUCIXGJRNLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FMSUNBONILMAJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: CTQCZQBZOGDHMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PSSWAUSQRHBSHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FVRKASMLYUZGFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: JKLRIUXTOYIDEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RAXXQNYEZDQMFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: BFMGGGMZVFELMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FFYLYDCJDUHUSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: MUTJLUMIAOCTKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: AYUVIXKIWIHZME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FKLUIIXGVLWLNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: VZJRJEDGRIPZLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NBGJGAINXSXJIN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: IRGAWTKTAGKIEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DSBSUGZGVVHGKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LIGORQJVSKAHAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: OQSNNPFITAJJOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NRNBIBYUTYEECI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: REVXOMQEYUWVOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: VSXULXHTAOXZJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SSEFCRCSBKNHGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RNHODNPKPRKEKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FGYGOLMLQIERAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: UZCCGFZCSNIHDR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XKURVSAZNMJSKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GOWLZMQVSYKUTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: REUAPWQJRPYHRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QINKFRFFAPSUNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HRZCTBKGGDPRJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: OBCRDUCYKMDSDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HAZXOKDTGXLDTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XJVNURHDNNCUON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: ZJQZUBTYCRXGBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: KHHLHQRLVATHIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FVKBYGREISRCSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: YECJCQTXAKIMFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: DDPDAHSQTXSKOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: JLVPCMPOUXMYOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: MTWJDMMJBBRGIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: ICOFFQRAYOVOIJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: WTSYAZSGFRSWJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SMQJFXSKWYJLED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QOFMZRXNVZQMMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SDWYFABQPZNMBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: YZHALZHNXJFZGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NRRYUOJCPBAVTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: BHJVYZGWDHRCJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: MWHXYJNNFGRBKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QYFIOGQGOXCBGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: XJNINLCAJDLZPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: ILMSOVZSFJBWQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LQOPZGIITKZAAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: FYZYKICYZFRTCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: UPXPWSSTLIIUBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: PEFJAOXRPGKYFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: NOEXGQMQUCYZKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: HPINPIXDIIFWOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RQAQNRBGJRSRGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: VKKVZZHMFPITOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: LLVJZMPWIRWYBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GSSIGILUONLLEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RVMNYRDAIDKVBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: TZGKFACRWLIGNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: SYKDVVPTBKWRTL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: KPDOEIOYXYQMPK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: RZWKNYIXOPDDPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: AYDKJKBZTINXNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: GVNGYGCBTZJJEY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F -INCHIKEY: QSXUHZGAECLJBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C4HF9O5S -PRECURSORMZ: 330.93282283 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4HF9O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YPDPPLGJIXBIMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -330.933 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ROCKHVGMMCONHX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OQNVMEXWRYLQFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OLDZTHDURYCZLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: RENYWKFERYKNSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YFBWCDNMEATOLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UUAWJSBMYHSLMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ITUAZRQTVOSCAB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: KNTFTMRPXMLNCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZOOKCMQRXTYTRP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JOGXISFWVFRQPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: KOKRLFMSCCHPEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JSUBXAQQTQNDAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: IJKCGKQIBBSXPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: DEMGIBZDDIWHRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JGLWQYHREZXMGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QWRKHDUHWTVYAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YHGGSPPLYDWUQB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YBJQDBPPOQBFQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: CHIKSHGBHSNKQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: AXQCGPUNDGNONQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: FBHZMTUGZANOGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HYEZOVRMJNQYAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UCNBDRDMLXJDKX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MBQGBVQJVRINCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UWPCBPMKHFCSFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: PMYUIAJGGNGNQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZCDXCHHNXAFXGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GZZXSIXDDCWJKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZLIIIVGMWOUPIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YAHUWXWWWXDBKU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SDHWRVCGOBEZDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: LHJZURAFGOUIDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: LEJGTRCGIIGERZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GVBBTPSGJQUKOS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QPMRZYOHSQJOMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SUHINAVAVZDUAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QRTBUMIVOZBMBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GLSMIZYZCSUJBQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: BSZFOSATPMWXKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: KQEFCVBZTZTJPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MJQVSRAZFVEWFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: CFTUIDBKDQMRER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: REOSKBAVRWGZFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: PYACPSUJUUEIGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SREMSAVZPNJBNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: RLEGXRIARIGFRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YCPOFLSVUMKGQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ACRXKLDEIFNAII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: AEONAJZMTYXAET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GVHYDAQBUAYIJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QEYWTTBAWSWTQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SJVIZRUBKIYOTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: LEQGJAXKDNZLOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HSIOEFVXKQGIHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: FFVPKLBPYSVCSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SMINFHZOUJBRGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZTDISMIMBWRSIT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: RZCZGKLBFHKZGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JZCWJZRQYWLVAV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: IREUMCUWRBXFRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OUBFVXQMEVOMBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZNVIRWNPBMGMOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HPBSZEQWELIAQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SXHCEEIQVUDFJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UUJBWFHNVGPOQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZABDMIMDPHGZKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MIAINLAVSKQNFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: VVUDKFYFRFPSOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: TUKADYNAVKNFDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZQSBLRRVMFXJCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JRRFNOIJPZOQTL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: AHXZQWRMIYGUOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: SKANYWLDCLCLSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: AEOXWHSLEDWMBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: VFKMSMYXRFEVCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OMLCALIJTAGWDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: XOVSSEITCBHTCE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: PQTASDGVESCJEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: YLRUWLIIBPEYAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MODKPLYJOQWWJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZWBNOLQLJVROMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: APUXPZMRMHNOJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: RWOGCEKDGNZNOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: CKTWSNQSXZOPBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: DZFHPPMZHZOUHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HIXHGIWLAHLMPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: KTEAYJOQUOVMSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GQWHNWCOCGYKTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QUQGDVADSWBFEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: XKOJGORRHCLPPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: DTFGUWCFLVRCSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: BCCGLTFGPGHTAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: PEGAYUFOZBPTKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: WDSDFHMEYJILTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: TUPKFZMOHIFJPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: BNPNNAHFAUESRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GUDCOCAEHIKIRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OSDCIAYDHRKPAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: CMBOBZYGEDHUKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OHQCMJLRYBIHBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HKOPNTOAUTYQRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UNRAIALYYFXZCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: GNVTXTDDFQHQHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: RNXCIOKNOIUZIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HRJSVYGRDYQYMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: UXKSDBNAOJBCAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: BTYSLOATZMRADX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: OQFHRNAYTLPLMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: JEVVJWXWNHBIIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: TZZDETZNUKHNMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: HDPZSTDFHWBSJL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: BTDXFKSFMGTFLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: LOGBCLFFRQSFGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: VWQRQBGLMFFUOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: CDCPBDGKNYCYEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MWDKFOSVAGZICE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: MGJAZGJFBQJFAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: QDTIQVMLOUXTAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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-SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: ZWTBLJRODHADQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: FDPCRTYYLFWILE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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-FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F -INCHIKEY: DPJWSLFHTYMRAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C5HF11O5S -PRECURSORMZ: 380.92962927 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5HF11O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWTUNRAHGJYCJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -380.93 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: 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-INCHIKEY: IRXHDCQYUOKAEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLJGUQMPXHZJPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYRGTORPJCJIPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDYIZQXUMQERJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMLGQLRTQGKHTO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHDRCZONZIAJSO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 430.92643571 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6HF13O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HDGUCFJCLOSMIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -430.926 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHNWJBFXRJLPFV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTTGMCKTENSNGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFXXNNIEUDEGLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRJSGSYUQSZTKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTMQUDXTLVNAPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTLYVXVTZXUXIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPDUBPVPYVAYMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPWXNKQBYRFKOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQSGVBLFPZYJAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHDXLWBNPKXLFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JUPOSEMLXIPTTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXDAQJPYZXMSSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNUKQICAHXEJEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCNZUYRXTLDHEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUEKSAOSDLXIBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJHUCJVNMNTVDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BZSYKIXWSGPFBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBHINWBZCJFZKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POHAFKRYTVPRRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYWBDTYNRJYQDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABJXSXNCULJABS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OANGHYWFWDGJTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEBNHMHEPZCSJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJRRBYPAQOTJAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HMFXQUOEDPIQFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZIPRQVLRJVXPBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQRMPPQNWFEADF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFKLSMBYNMYKBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LKVLVKLRDKPGCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEQCVAKQNLJAFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXLQFOOZBZMYOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWRFHUSZSUFSLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GISPFVVZASKZCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHRGGBKQSKTYTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJEUKLIIYIPUBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMTFWJKCPNFFBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBEKNUVVNGWCPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQFURLSVDLCORO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDXCSMIPYUEVOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYNASSCIQXTVLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEQODQVXALHZQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMMQCPFMDHNQRK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRLSFZMHTQWAEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GZIDNAYACIWTKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVIQIRDOHZUKID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWDLMDHABFPYQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDGQSEWMENRIIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPPFHXFGMPUDSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEPBXVRJIFXYGN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PLCHSRFWQDUVEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSRUSIFFJNSTBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LFBVEUYLDMOQIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRMBLKZJZAJIGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANDDDZVCBCPVOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JEFCUXHUWMBOTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKFAUOXDMYSKGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQJWODBOOFUDRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBTQAHTVXJFPJD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICCRCKWDUXJEBL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: 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1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCKVZUYUWLAWQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LCELAPVGYODSEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZTJNJFUMKQCLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEKSPCSVOBJOJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYWOACZJAYFOCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QBYGWTIRCODZCW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHCMMGFJXUGEGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZMKQWKMKGXPOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SEYKDVJXDOXANV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMUROSHFPCQXPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: 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-250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSJIQDQKRCUIOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RYXDMODKCJSTNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCUOQYSOSXIYAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNMMRMQRWVOHTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFHDYNLDHZKYDC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UIXYXSHSBUSYTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTTKRGROYUDTAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVTWXCHAXNPOMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBMAFATXWKTAIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FPQSMUFJIXFGAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BADUNBJDDPVAAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBHNSAKXGIHQMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUPFRJGLPNHPRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKBJDAWGKYTVOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOTPANCBVOXCSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSAHJQOXHIULDZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMCFLMSGVZHPFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWBGPAMXJBAQRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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-FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRJUCTHGEVBFOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HIWLYWDTOAIJQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CYSRYDBKKZEKPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GBUVVGZYNHUXSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: 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-SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBQJMJZLMXWRDF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WIDVWMCGXYMTSK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BANHDSWTVXTXRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYUISPZKPHIWMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVVGIYDIHOZNPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKBDAQPRFHVSIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZDLHJABPONAQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HWOZCTNSWKCWLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMBLFFKTDMJOGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FOWKNWHOMHATIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C6HF13O5S -PRECURSORMZ: 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[M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTPXZRSFVQTGNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGIMGGVZLVKTMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RGOPIPZIBGHCOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHCJFJAIHFMXOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LIDZVZKLCVKDNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZFFQYVDVFBYJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DPJYQHHAIMCVJC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C7HF15O5S -PRECURSORMZ: 480.92324215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7HF15O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CPDIMRFZEGRHQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -480.923 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQRQCVQUYQIDFP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCWGFOWCRBUEKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YAIAIYDNRORNNC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UODXBUIXDRMRFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; 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-ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STSYVIAVDYYOCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOFZAELZIFISHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BOVHDDVQZKVAGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RSDAFSYDFOHPFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OMQVAUKTLUPPDJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXTRHEWWEYJSKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQFXRFMVWJCOBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPSRBIBXPXIYSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXVLFDVCLRGZFF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether 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830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHTPBUYHUOBUQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OTBHLPRUJWYKGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFENLHLGOYHUJF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJWRSKUIRFQETR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMSPHPUWWYVDPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQZSMNZNYWUUJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OPHFSFHLBNGEGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBIBECXBSIQEHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: 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1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KIPIIXYPGVQZCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SJMHTELTFRVIAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WAPXKNQKZMBYRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBFDVFYAUYCXJY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ARDBKYHRERDWAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XQVZREUQATYQEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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-CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JKQQKUTUWHBDEE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CIQZQPHJLITUNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOOIOZGPUJDHKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AKSQHFBMAIRVIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DIPRTCSZCHPEIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QDWJIOGMWYJLSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLULUPYRULCPEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSAWMJGEQQNMMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KKFTYKFUDUDMIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRLJXIBIYWHCCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFICMJMABWXLPT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSSVNTXHPWTPQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DRDALJNRQLLBBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PLBNJCBBXGYURE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANYDEBVAPRIZBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FDFBRPRFSHVISM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQLFSJULUUJKIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCKOMQODWMQJMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSZLOBZXQHVOEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMGMTMUMUDEXSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJMCHQILRMLGLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYUXZAKMNWTIJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRRCXSRMTXKOJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HDQKPRFTTAUXOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKXZGUIYGNUWNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPXREKKUXZTXNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QTCNZOQKGWGNGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SFNRQUIMYNMTFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZDZYTBMIMPZQZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MYUFKMZOHMTNFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KOEZONANQOVACT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPOTVHVJVVXOQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CSCXQZGVSAPXSM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWEBIBVWZVKIHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QOLUTCXQGJLXQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUHMAKNNAGPHTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXKMTBDYOGEVKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IHOVRMGNLDEIBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYROTNGOIORQCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UYBOLECNPCMXTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WKZCPORPRBPICB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QJMFBJORCVBHHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VBIMYMKTHZLMSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YIRKSWLOOQAKGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HXNJMSNDURDVIC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XFYWCJCLFFHVDC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZRVSSZDKIUFFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLXOZUGAJFGRIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQGLAWUHMAGCJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HKBZPMWQHRSJCC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNXNRHJIHDDBDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZKHOLKOZJZWPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEHREIACLZXYGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CGGQBXTZWHHELX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJQWTHKPOLESDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FADZMROCWNGNQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IQGMDHJIQUDYNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMYANZCQFYQEIE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGHSPXCMMZUNHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QFCZJCRZZHLTFP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YRZCMOVXKFKNJP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGZKWJBJAACGDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJJNIEZDNLDVFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSUOXDFAKATFFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJLVLPREUWWALD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGPXAOQMHFQROH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NWAUERHUDAGCCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBIVBMNHNMFKBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIMQPYWKTVECFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXIODFKBGHWWGY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUQWGTYICBMIMT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXLQYFVTZBHUFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQTKBTIRYPEOOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QMHJDCIVFUOYHL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCAULLRAPZWOSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIMGFQMNEURMGW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBAGFMFODOIEOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEAULSOQFCOUOG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEFHWNJTBLCPAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KACXSNPWCPCFGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJYKBLRUVKPMAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: 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1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMYDETJXPUDRMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHRPPVJCQFWQKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYIIDHXXJKCHNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QDCXYDSKWSFWNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCSUQHISBSAMSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVMDOIYMJPUTTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OATQWTXNYIKRQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PWTAZKFKBZQGMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEMFYFVMYBOUEZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: 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730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GARODAPJBKAXKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBOVGWCXQJPXSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOEFLPHOBUFEEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEFDJICGOKPNOK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDDFHWCLZQGIQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RJRYUPOJCOLTTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLWGMRQULKBMGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUXMBAJOYCJHDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XBXPYSSQUMDKPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FCMMLCLABMBEJV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UCYBFUKDTOMASD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZCADWDVNXPRSTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DETBXABMEQYUJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVVKKGLIYPCRTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YNYHPDJTWCGQGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FMKTYANJIZBWIW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWOXJAGDMSHRLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFBDYGSRCYHFLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SCBYFFZUVQQQJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LBOMTUZBUVLIHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FJHITSJPDCMPRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVFBXNPAOYXWRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LNXAXBPSOHPIEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSCWFYPQYJZHPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUBLUBOYNYTVNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBAJVSIWSAKPIL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DZNHLAJKYPQDGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBHFSAVEUIQFKJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GWPBMIQSHSQLBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCACPOBBEQTLRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VMEQHDOSPCCNDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSQPIWLRHXDWNJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUWMFFOVKDTZSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTCROYLKRAXBEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YWMXGLQLZGNCMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHNNLPALHMRALC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJJRIOZVHZFTGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KOCRPFAEZYYIGE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SIKJGLYBFVEKMD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NTBWLQXHQARRCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BYJJLTUJAUWXJZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RCYDJFKOAQYSSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQEYSTCLTCCYSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OEIHFFVAJHPFNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PUNGMNWJHCVKLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WADGKKKXKKWDRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MDXPPUPFAPZIHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDNKAAFUTNBZHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPCBSQRFRANFIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HJDJFHIKQNZRLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTGAHMNFHGXCDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZJDGHKMEIMTIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXZIFNUVDQIZHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUTYFOXOVLNQOT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYHFYFOTTIVWBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLHBSGXKWQHGRB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQYCZUIAKOMLEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKCXWMUFKMGIII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CAIGXFAAGFMKIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFPIEYMRXIZJAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPGAHELMAZHBJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ABVBKNBCDAKNKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEAXJRYFEGAFKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMLNOHQKTSOYHN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QGIJMSHKTUYAPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGOKIELIUKIOEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKMOELOKCJPQOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEMQZKDNCUBYNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQZWLWRXHFGDCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJFMZAKWYWKFDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IIJUORYDGFDOTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LRGOREKUEMGHBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGHYNHLGKPYTDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FJXSLYASSHELJJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTDWCVKGDGVHLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BNLRJIUGMUDILF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QYJXEVBMGIZAFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FWADWBGKTTZORA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XETXAARHIRRNKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HUFUWATXMBUAKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DODWAZIDSAQJOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHBURSIHTXRBAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUCZJVWDLFXOLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LYXQRSYBFYWIJF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAJBUXJAJAHGTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YJTQVJMONPFIKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDWLNPUHOJIJRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPTFTAWHIYLZPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IPWLKPSFFNAXAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGCASYKILAOVER-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKSCWTDTUSSIPJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLXZWXHQXYLIAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LPXAJYJCCZTRCV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YOZAOYCRCBNWKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UUKHIWLDPSVSFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBRBBJZBIIGUTJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YEFNNJONTDZEFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FJZKLZNDKULXBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCXVERVBNPOZAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYZRYOJCTPBARD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLHBGEVVUWFLPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZPNANQBIVZYQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSYSIRNAXGXFRA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GJKRFWUJSXRSPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VGUFRZBJUTYMFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLDJKQDBKPGCJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDDHQEIRAUUGSF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWOYPEXYSLYXDY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISJUUVDFUKBBPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHOCUKUIUXIWOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XWOIUEBGIBSBBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXCXHDRUKRENBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TTYUYENHAJIPAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIYWAZDSMWFRHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLIIQBUCAXPNQR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDLTVSKPFTUOKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LVPNKFWTOJSXJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FSOZWENGSXIZNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHKPXCHJGPSAJI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BZVGUTZXKZYVIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSTQDFXEGRPUIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RWPCZTPYHPISIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATDYNEFEQQEXKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZFPAYYPFZEKJK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNCHDUACXXOLIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XSWUIDNJRKBSOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AKOUEIBUHPCUJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLBJJKPEBKRHCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C8HF17O5S -PRECURSORMZ: 530.92004859 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8HF17O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UREQENDQQFKJPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -530.92 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDPSGSIQWMGGHV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SJFOWDAIOSZWSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWJDHBFXCLDFMY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFFUOPBCXLUDNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXAZVCGZLRDYEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAPPIDAPGNBCIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFVGJVYNSSVICE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVNVMCUWIFJMCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VMUCGPMFHWVBEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDDDSHXIHJJGFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NBDCCCGUKUVTMR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLHNPPGHGKGYAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEXGUIKXGUGGDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZFMEEVSYSIEGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QVUYHPWTWGHZKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALPMFQRLDHBBKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCKMANPHLAQAIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AKXAOSQKAMMWBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLOBZWVXDCADDX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGPKLGDKQYGVLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XQMSDWKHLGLCLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: 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PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKQGIQYLTYEIOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSQJACTZZCNPBH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIMNFMQRVNDSLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANAJIXGIBWVPOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WRESILKSFQOBMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFSAELSUHGTCBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEHSFXMZKCKIPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QZIUTAKOEPCIRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IWAXZHVHKNHMQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LXKQBGSPQTWQMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WAYZFNXTVSBGPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OUVSAXSLCAIQSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QRUUETSFYVVIBR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KYCXWMCDMVVLNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WIVZBFRKSOKUPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYMFQSQQMWDVKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OIBJSCLSSKWQLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QFPCRZNGTDVLRL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAKMAXNHDSJGNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AOTLKYUTVBTCDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYFBMTWSNWFLTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FMFACSXOPIHEEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PJPOLLMUJSFRRU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HUOHCOXGCPKXRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SGZGQNCIFCFJSK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZUXHJHKYMMMQLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDYUGDRRKSWZQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCXFBHQNJQDPNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RANDFCNCKFEVMZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BZJJHAOEXYMSBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YNBKJSCDBSGCGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAUWHNKLKIJPRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSLAPKDFUSUZKJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFKVDYMMOXWEGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HLAKDYRQICZDLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVHDOTNTKHNNEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLONRVLPCCVKPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ULUPZXVATDZOII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJOFCESYNYBXIH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZYEZJRTUENXZAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XKQPGOBYGXBOGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJVXJOUIQXLYTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XWXXAXGIUCYWFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PIFCXFBEOYEUEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQHUTDGPSBZBSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGADWWDHALFDCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: APJRGUMMRSEMGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FXUZCDIOBOHFTN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UERIQMOFMYNDFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLMKHTZFTDEYNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLYAHNMASSPVSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BGGSJRPGCCBQMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KQHPPZFMTFBOFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KLDVVKUAXPGKSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXWIHAKIAVUNDK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZSPNZZUEXINNK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSKMCZQTQGGYPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DBGXGLNGEAXCQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DMNAOIAHGZIEOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JVCFWJOCGCRLDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALOPPBUWXUFOJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSQJCBMYVULUBE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVVHXFDBXGDGPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IBXPEVNCQCOCCX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLBOBQGDGCTTRT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KPVYXUKGOCAOLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWVTZKHHCJKNTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQDZTBBYOLDIOR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C9HF19O5S -PRECURSORMZ: 580.91685503 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9HF19O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JGTPLUILPLQFHJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -580.917 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YKTSARKJXPSVAU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HBMMILBZKALTNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXECQVBDRIJNHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZOAGVBGGRFDLQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AVDCUUZGTDEWOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XEALXHZLEOHFGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLQFCNSERWZAKC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MILJEKBSWFQXTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCPLMAAZVBRNEI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QPJDWCIJVGHWCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BJPAJSWGLLKPEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJYFFSWXHDCDAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPIZUIXUJCSETO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ASRQUMRVEAMONV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QCLUWRZCBUSMKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPHSSAUMKVVREJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UWQIKLKORXUUPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LNXPIAWPOXRQFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDWNSFKYBBWYNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QSOSYOSBXCHHFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHVKZBZGKXAXFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WJDZZCFLMUUKGY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTGOCWGZGDQMKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AIOKYKHFRMRYTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFCLUOIVLMAKEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZSKRKDKVAJNAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKKINROUEOTHQT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MZFSIHBRHBWEQY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPLKSJVPZJBRNW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQSVNLNQDQZSJO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSQVDDRCJLSVDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCEDAESXWGOILS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CKTNMPBUHUOKPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYBDYRDCDHHASD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UETYXSBOLIAWEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KVSALHWSLJUCIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HXXHKHOMKYUGEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCFQEDOJIHVBLY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWIJITAHKQKGSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NBOFBQULCMXXMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WEDJVNCVMOPUIA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKSDGOZKFSFJQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CNBVDMLOFJEWIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BLGPJCHAKAFVIZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDNWMZYOONGJNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXDJRHNAONPCED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIQQGGXOKGARMG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOFFCAQMBGMKPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NRFGAOZQLLUEFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQQLOMJUVHFSSS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRIZGICMKNKMEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATCWTYQMMHMDFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOADQZSOBIHDLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SUZLCIHLYXJDOY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GGPNFLVVBAVJBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: INSYNXRZGVZSBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCZSIGGUPJOUNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XASNWFANBLOZJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWDPGVLXGGZVHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WDZQWEBYBMOXGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BYOYJSQADLLZLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LISVXSFOKFDQNE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ITSLMGAVBBLLTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOVKDYQPEKENLZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OJVFBDOHYLVEEJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OVILRUQDLNPNFI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BACRSQXZGRUZBC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFCSIGNKTJPMIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KCYJDYMHRGLACH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: 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-SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OFHVTZPLSLSPBA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WUEVBEVUMYYXGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCVHJDBKJIADJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICVXROJOTIJGAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQMXPEKKPVPVFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WSXCUYYHFJLHCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FACMUJSUYXLTMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GDAUUQGSPIRJKO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBJCCMFSKZOMEO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZMYMTCXHGFMHTL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZGXIOMDDSOCNDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QCIFFTQBTHXKSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWYPBGFGPWWASF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWKXELMHUALVGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DVZVFWKPIXIKAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWEFBTSVPHCSFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTIYGMUTHDLMCJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KETDUJRISRCTDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IDZBGRIFJVQLIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PCIGVPWXOCZLSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMOLXTFRMWXELT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRFOPCRBNTYCRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKYHLJOPDXVRJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UVQMASGRVIQMCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SOPVSZTUPMSFJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQLJXIQPXJWYLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXJGZBNWVFGUHY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFGZYZMVUATGIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QWLLACOUXOOVIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VEKKOOKRMVKXAF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RILJLTXPBWPLLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SQDJYKOZWGJHHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZNVMFZLODYRGDJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXIPWGMDXKXJCT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGTGEOGIZXUMNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBUWGYWFTPBBBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZTZSOSUBCMSQS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: COZMHVKIKAFTFH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HIAXNMSLJINTMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CBPOWLRPPVJQLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XPZBFZYXNGRUNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WXYDONYLZGMGPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQQSDFZIAXBVBB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KTWYCBBQVPFKGQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZVFDPBLGKCGMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYEFIPFSKWINJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FLKYJZUSSFYGQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FDRJWLCTGXFGPY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHRQQGGRFWQOPG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XDHXWTRLRVRLTL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQYIHKRNDZGIGR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCOWCUZLIYCOSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXOCWMUFMVXVAO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDEJUWDFSKFSCP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C10HF21O5S -PRECURSORMZ: 630.91366147 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10HF21O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DAPJZASGIBCQMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -630.914 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CHVBWKAEPQYXJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFJKCKOPADPBHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FXCSHKJDFJWCCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FMROIZFUDPWTMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZZJEZCZYJYASC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MJRJLNBHYGAHMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GYYFQESWJMSVAA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFPFVAASFFPDRD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZPBSMRWADYZBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HTPWHYXNPOWQJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFMGGWMSUGOKGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLYGSQHJAQVEPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHEJVWUSAORDCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VQSDVTTZCBKZPN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BAQKXYUCRWBSAM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LDUKPHXWKUPRFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUKKFBMNHLQGGK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKYGIBKIHWNLLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLXOAWWBXVKEDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S 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-SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHYWZGIFURFKRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCKDVXJMQLEFIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JPUISDXRWHIJRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JUDHGWSUKFRCBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQSRIJWOVNGEKZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHXAQMXHXSMZJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PTFBHWUOSWIRGG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCVRPEDQEMCYCD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFOCRHNCHLLZSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AUSHECVMTOYWHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FIZFXKGMRMPHJX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXPHOXLBTCSMMC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KDFFGNSVRBOFKM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VXBIAZBKXCUHRQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CYGDXKKSVNZEOF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGKIJWWGBUOECR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WVSXKWPSLJNVGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IKVFAUCAIDVYLO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBGKLHIJSOJAEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DGTPYSVNRJKILP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CPFAACBELWZZRO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UTHMTEDCBVFIAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NDKZGISVUCYTQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOLSMHLJAZIXFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MGSJCYUKTGYNIG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYBFPPNBUCDEND-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WMBXZMUIDFTDIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGMYYHIVNKJCEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BBALVRBDVPWNLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGNFHUQSOLQWTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSFFKOBDXZGJKP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IJIFJKGMFIKCTM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDOITWNPPFTPAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UYCRJRMTXPZWMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CWRJTSUSZJSIKE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNJDPJKEFNTQLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKFFBKFWNLRFAK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GOQFXRIKGRZNLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXDCNLUXUGIDFR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPXHYRVTMHFBLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSERUZSXKMTUKK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZOBZYQDGEQURDL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QIKZLJZEOKFPRP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PUWBHPSWMHSOFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CPAZJGJHIUYADO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXQRELFLJKCUBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AZFZZNCRIROYBT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLGYCAJNIAVYPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PKLHKRWURCWZNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXODQVMPAMVRQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWCCHSCOYXKWNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOYSKZNQJJITDQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCQLFDHFIZYGBS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HRSDHIOTOWLVSG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KXANBNYQBUIPIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZPABLKSDSATKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NACPOKSJHBHATH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBIIPPFZWSNIKD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYGPUFZTYZRKOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BIOFRYUECBDWAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWOIOXKHPUVPDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YNUADJDEVXSEPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QGPHHMKASUWQOJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQLGXYVAIKTLNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IYDLLHLIXUNBHA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QICZIJZIJIUSGA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTZGESNUCNTOAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LTUQFDJLGWOUIX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PAABUXZCBYBAMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYYJDIRSXAHQRG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KUVHMIBINGLHBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJVGIKNHRZBOPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBNXCGXJXHSQQA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YMBYUIUCQSXXEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JOZWDMCWYMKYNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZMTIYDLSJBRHDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VTSHNTQTGBPHKV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C11HF23O5S -PRECURSORMZ: 680.91046791 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11HF23O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HZVCLKBSCVGPAJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -680.91 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJKZFQKTYFXMCA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IMYMZAKXJADKFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UERCFQOTYYWZPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNKGINUWDQMCCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QZKUMRVXJBDSJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZXAKCRGOZUDXHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYBSCHVDWHOJLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNLKYUFIUFEXBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NTNQNXHYFYJZBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MGHNMNNRYFKWSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: 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AOEYHNDNZGZPAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFEHHYPEDGKTOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCBDILCWQAPWCU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num 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-250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFRWRLZPVPQHSV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRQWUECHKSRPBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDZYWPSTOWPMSH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZSPMAVWUVAYLFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLUPERWTHJETFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOJJCFUETXLIKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HEWGGPKFAPPBOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UQZXJWHYQNDONY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCPXBGWXDGLOAS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WPSZKUTVBDXFRC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYOFNVFLTOYNEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UVCVADXMOCSFHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQQLEWSEWOFPRK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKLCUXMEACGJLP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ADYGFIUMYPKDAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DTRJUPSRXHPPNS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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-IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZIOYOMXAGSPQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XCIWDLFCKOBHPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DDVRSRFOYNLFCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JLKUZYJQNUSWPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BMXOHPMASSFWEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RZYZZZSTHMGQII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PQGMOWBVMKKDQD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JFZZNIWTSAAQMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VBZCZTWZILLSAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QBRIYGJFZZCHID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSIJFIAKDCOXNU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJWQGMXOHZGKDW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJLUUNVMLLQYAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSSWKHQDWVMCHK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VRDJICMCOPDYHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALGQGJXGHXIYBF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDPSBVPLZPQNAC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KOTPXPRIYGLOPU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HYJRBPKTQJDTMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SXIWXNDQAGJJPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QIJPYHMKMABAKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XSTFBQJBLXMVMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LMOIILSXGSHTAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZCCPAKGIGGFFN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YPHRURJGLXEXEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLMOUQYSPSIBHU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYDGMBPUMAKSLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWQSKNLLTVECJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GFOZQPLWWOUIKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYBCIGATEBNKKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DLYMXSNLAQHFMX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKWYHRKAPVVDLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DBCVANJHXUXCCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MBEGXKYHVJVUFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MHNVRDRUVHFETP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBUUHJUKUSCGOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DAPAOFJWMGYLHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IEOLUNDPQXLKAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFCBNXOLLSIZKW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDGWZMUOLTZQAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSJFZLNJYSCYRJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMKNQJONVHXFSX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QSVSBEIWZRALPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AJMHOEJLUQLPCO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YZLSADDZSDZPPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QCUKEWSHSUBPDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUGHSDKLEMLNKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKSVPRFYLDXFTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZCKUEFRDKWRNRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QQNJINUYDNGBLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMARLVHSKNHXKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PYHXQNPBEBWVGL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVBGJADKRUOVDB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XTVYXMGLXRUYPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QDOBHAXAABCMLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUJPAYHXWDIIHC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SSZLROQSRJHWRS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKDDWWHMALQVHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ITALCLKGDBZWRE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZIBVKYSOPYVBPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXATXJISSVYTQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XLULVSMGEBMTSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LQGKUNSTHJSREV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AVZSXBASOVQDKN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QZWRMDJOWNYVJE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODZYOUOZLBKXNY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JDAQWAQAWGBLCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUKFLTNKBUWKMJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JSZVCGRREJRQSK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YUWFFWKCYPUBSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYFYYIBZAJHKOE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVPMOJBFPPAJPW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ARIJOEDHFJZQQK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFRQHFCQEKQWPA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: POVJWFJEOKRHSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZXUGOGRGVELQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTNKGOJMPHABCH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AYTWTWNOIIQGPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSGGTGIQXLRIJT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NTFWBYWYBXMLAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZREJXCCVEHMUSN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCZOSOATVSOSCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZBGDQEQTKOUOMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PMIWHPXHCCEYOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C12HF25O5S -PRECURSORMZ: 730.90727435 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12HF25O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QNQNVPOQYUMMJN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -730.907 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODTYARDZJHTFLI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WCOXOJZYCQFTSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIXOWRNRGPKYJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CRBCAYLAOPZPHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LAOLTEHOVAVXPX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KZEQFTYCEGJZDT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XQBYDTZPDVAXPC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLMABJDSULZUQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOSDVPXEMYCZTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BWGAWDIVJBKYMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SKCRMPKOWAAMIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBKODUUBTULSPK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DQALFNLTTAQNOB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XSNYWPIKOMMMJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BURCGQNTCBWLPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODBINIYZUVVXPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WBJWIHPRFXKOOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZBLKWMDFIAFMB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GQLQRVNQQGQYFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOSGLOCGMXBSFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PONLTIHYZREHEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGPWWBURKYJLNC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VWLCOFYEAOMQFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLWTUSMWOUZQAH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSEJWGOZXJCTOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OBYGTLUZIDVRFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PGNZMVRBBAHGGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMWOQEZYKGSNAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DOHGBDSWFLVTLA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJOHDFLFFYFWSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRPPXFPERUGJLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VHNIZMGYLSHOSA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KBOXYBLXQCDLGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYNYKMKTVLKOMI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXMKPXVFWSIYQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DPXXBEVTPPCTGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZWQFTHQUTSRFIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PSHFPOJMEVGGLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WPULJAQSKRCWAE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PJUALLBFLNENOI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UTBSHRGCZGXHNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FKAZCRWYFKECDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KKOIGXYZAVATJR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NMANOTHPINUPFU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLGUJMLSTXBJRH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STENUHKQDCWCSL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIALDECYDXBJFT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NYUROSWPCKEMAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZUEWCJZATSNMLV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NPYWNQSYNREXLU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOHDBIGBCQRICJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WANRCYNCSFECPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JZWMRSNBWSWJRV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YGEATQUBIUMIBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JUSIPOUNQNFIOW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GNLGPQPKBSUWLN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSFZMMKVOVNGID-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAGVFEBXFVXBMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEAYCEBXJCXYKJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJBRVIIUUBVYQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JANRWFKXJKGDQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHSNKVATLAQKLX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFPPAIMLWHQTBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YYLPWRQRMISOAQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBANYCGNNCZSPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZMMNCKAWHVWYMS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JRSLKENRCSOOPE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVDWYNFZJMEBGZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFRJIJLPSNKFBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFQNXQGJVRCUQW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XXEHSSZVYMXONW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEIYSZOGMRNILN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RMXCKVWZNMTNCF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZFWYQGDNCWVYEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZUOPKUQYHRCABN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWEFOPVCGBSQEQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMJUEORDVADROF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YVDAOSVJOPWDSI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTAQGXNPWRKHEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICYYGMDKJPWXBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZJUAXXNFXPNEAZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RBBZYGSGXAUVCK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATKFQTVSBWYCBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MGZIQYOVLLDOGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUCCNWRYUONHEV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DSMAPCCJQQUGMH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MUZQNRTWGIAMMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IRXDBDQSQHMEFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NMGZSYDEEUDBRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: 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-ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MAKTWDMJVWYNKQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOBCIXADARYKIO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOWYQWHDTTWBAG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NUMYMBLDJCPDLE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REBUGWPWARJCLK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTAJKXIIUXGZFM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SWXIKORMMMONHF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BUAFQFHIRPISHI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YATCVIGNHYXZMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVQIQRPHGIVCTC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MMWSCUXKLJUCQO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XHWVNLIRHAVEEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXDXCCYSFMKXLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UPQKNGNHYWXWET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XJPPIHMABZQANW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRFDFVZYUFHVMK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBDIOLXAQPUAGS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NFAPJPKDLUWWHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYNLUWCOZHJUPS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UBFVPLQGVRWBPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JAZTZLVDXRVWIB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MDSYQLPOCNUXKL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTANRCCCYREPDE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HIPLGLXAKYTNPD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JKQCZKOMHMUFHR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HXGRJIGECCOQKR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YURXLJVCBOJLBX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UNVNJKFKOJVKQJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YSARMOCIRZJVNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WATBEBDKUKPWBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OXURWBIYMXZTPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XZZCKGBSNPFMBP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C13HF27O5S -PRECURSORMZ: 780.90408079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13HF27O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AQZNQFXWLRSQNL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -780.904 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IZVFMGBWVYBXBZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JJAHRWAJXSFIKS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHJUZTNFHXNGNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GAOXBPWLMCUNGC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUHXLCYCFDBPLS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEIDEISHNDIAOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PICZQENFCOQOJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ISCZXCLKHQGXPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IOSMVMXAKYRNNH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KNRKAUJBPHHGOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WTAMAROULRYUSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JHGRXMFMOXTNSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXKDYFNFMNZJMW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RIOSTDKSNQKQON-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVAHWDVENXZLNG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IIGDYFVIGNDQEU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZZFYZOSFLAQASD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SISISCUIAQFRFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HZLSBIQJEWACQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QEDMRNUBJRQUAY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SNRJFPARHALAEL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IKIQWQOPCGKVAI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DAJPTVQGVUIYJH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FEBDJPMPFHXDOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCOIUFSEPHCKFX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SPEOUBQWUWJEOQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AXVKRIJLYNGGNI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLZQELXNXWNBED-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GHRQOEIERMBLDA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DZHDZZRBYWJAFJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MPRJSPZGLZTEHM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTOWPCBVCOPKDX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZHQRBZJRCUDYFZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KGWXIAYVZUHJQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RRDYQJNDWGSWRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZTKCBKYUIWBGOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQTCQNHUIKGOKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NMIIOPVNRXDENV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OHCBYDJYWJDCKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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-PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UEEVQSXXUQOGLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RHMAALDMNSEEAW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ORRYAEBLNHLRQX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VKRIYULSRHFKOM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZQADSTHZRSVKLD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBJSMJCAIKJNNR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WDRGMSOLVDHHKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFXMIIPYHXVTRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XLPXQFMAPBVVBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XMKRAMJEMZAHBN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXHQIOXGDXDBGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IUXPAYJDUDVANH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VNXUPINVUZDEDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NHZPRDFXSUZBII-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFCFJIGLHNTWSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LXWUCSDXOZPXLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SJWDOYDXRMZLNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HPFIXKHAQKQJMO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QUWKCCNOKPSWOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WWCODYQCUFMQDS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XFRLUOMGJCSIOU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZKVJHBBTFXCKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FQSAJGCRDUSEFS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QCEFYQFWHASSAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AHRWDKUDXDUXEP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CUDZFCIUQMSAIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DUVOOXHNGGVMLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BRIQRAWTPIEWEX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STLUVSLUYOQWFY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OZLVFGWTPOUVPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HOLDKWQXFUZKGH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UYCAZVGUOWVABS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VYNXJYMLPWUJMA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UXMQCYRUOMZBKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXAOWZOOPOAZGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUILEBOLLIAOFK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOLYTBWUZIAAAT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YFWRVUYCAJCMNN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PALIXRGIHPFNCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GSLRYZVBILWVHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KOGUASFNEDVPSE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MGGWPWNLRWNHGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TZFLXDYZLFVTQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CUQMWYNCBYDIQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBVYBFUCVQZTBK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXYYIWIMUVCYFA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GXRANNFIPHBVGO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CONHXDRSODSKLG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMURMEVKCKICCZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NKTDPTVWJYQNBG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HSHZGRNNUKEIRY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FGTHLDRZYUPNKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RPZRQRSWNCUXEF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFXPKWAFAZRONH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLXSAILSRQAPHW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LLIGQGYXZPVLJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QXDDUUVYJHGRIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RYAJFEDDXZYVRI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OHYFQPBVAGTFSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BACDNWZKIUUEHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REMBLHMLUVNXLJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DCKYGBCKJWKJJQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWEYCEDPTFCTOP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NADYVAZLNGPOKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JXBMMGQRNDWULW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JTPRQIRKISEZNQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZAYKGIJAKXGOLW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KKHMZMUBLLPEGM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTGNYGUBDCVMKI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LTTQKNBWOKYDMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOAJHDHVOAXCOV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WFGPHKLTTYRVRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMYGNDGNQAUNCR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OAXNSZIDIYGVGI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IHIPAIWUMHIJPV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QVFMJKLCUCUWDG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJEYRGQBALCYCL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: STGLYEDZPWUUIK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MPFGYBCWTWMATQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGRRCTPVUZJWIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIOGOSBLMNTZSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C35HF71O5S -PRECURSORMZ: 1880.83382247 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF71O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WDNCZUCWDREHCN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1880.834 1000 - -NAME: PFSA-ether; C14HF29O5S -PRECURSORMZ: 830.90088723 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14HF29O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BKDYTPFFUFMTQF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -830.901 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BYACHLZWRJNKLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SVMFLQAUEIBDSB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UTDIRCKWKWXGSY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIWMOWNHSYBQFL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WNBQPEBDRKRQSD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PVHIGLPNGQVSEM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WXSJRNSVSJSVPF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFQFNVOQYGEIBU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UTXOJYUZFJTFNB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C15HF31O5S -PRECURSORMZ: 880.89769367 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15HF31O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYDPWDJVCRANDH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -880.898 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCOPDRQGWYEWQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HABGCDDBKVQWGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: 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-FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAJXSPQRXFLBMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C16HF33O5S -PRECURSORMZ: 930.89450011 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16HF33O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRSURGXTZCOSDV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -930.894 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: 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O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: COKWKWMHUREQLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LHEWHBAISIXEJA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQRGFVYVBQNLPB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QKZPHBGDFYNXQL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YXUVWHVQUCGJKM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNTOAURICXLYJB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZHTFKSQZUTUKDU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C17HF35O5S -PRECURSORMZ: 980.89130655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17HF35O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CCUYEYJODLAPTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -980.891 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UYUPWZWOJFBAFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LCCBFLJTAXIOQI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PKAZBTVGWDVERP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: REMOIJCPGQBYET-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CONLBVBZXPYEDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HWMCDWAPPWDIOD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RXNLUTHLIRLJFQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NOCQEADPIXSOOZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SLZVHUMJMFWMTH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UOLGIZVZKZAEPZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTPRPCSHYZGOGT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C18HF37O5S -PRECURSORMZ: 1030.88811299 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18HF37O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QRLSFRINEBBBQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1030.888 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZCBHWKHSWWKCPH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JMIPADHDPNMCIN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CERJJNZSSKKENA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QLACIIWUUYADIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FAJVSLMZRQWOTG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDLRSCGHZCNDFN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RYCONPWDSQATRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CUWNNVSVSOAGPP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LUOJUTXKDQUJQH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NLOPSRBWBSCCNT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CJAAQZPIEILESM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C19HF39O5S -PRECURSORMZ: 1080.88491943 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19HF39O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VUOYDWJKKPHYBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1080.885 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PFAILORXBDWPFG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XWEIPGBHEKUGHQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ANXXBWODKPPBCQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MFAGQQVANYYCGX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ALMFUQGPSUHGTB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RKRWVLAZSCSCCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOTYTMXSNUZERE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ULUXARHYHJKACX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PBQLAMCRWVFPLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DJTMAXHAFGZMST-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYQQJDXNQGIFBO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C20HF41O5S -PRECURSORMZ: 1130.88172587 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20HF41O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GAWJBYYWMQMPSP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1130.882 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MKEFSLKPBOATHZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RMJRQMBCVUXFPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GKOZPJRRSXZNIU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XIASQNMSLFWHEG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEGRPJXNEAUEIN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WTXCGYNRJQWWAP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LGBXKGIDBGHHOC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZPFKTAUIUDUIP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RLFBAECVPIPVNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MOQVWTCVSRRGHE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JIFURBPVOYKJPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C21HF43O5S -PRECURSORMZ: 1180.87853231 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21HF43O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VXTDASDEUGRCDP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1180.879 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TXYPTNXMZAJYJM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VJKVXMMIEWLNGV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VMGSQVFDNQMNKT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PPBYNCBFDIADNM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DEZKOFSTKIPPHG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ADEMAGZWQLKHTE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OFOLZAHWFVLIBD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SYLIYGBPZCNIIR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZTRQGFVDBHPIS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NSXGKMFGGUKTKG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VAIWEWDCCOASTA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C22HF45O5S -PRECURSORMZ: 1230.87533875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22HF45O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FPUXYBICFNUFLR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1230.875 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFMSFOMTGCZLOA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YQVNFKOWVRPFSZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTOIMOAVMCJASL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QHFPVTIMCOQIMU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KOUGJMPZCLFRRM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZDKLTXUGLPONMQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ODINIZKUGMLDFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JYRPCSGRFNQOSR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OLSKLUGFSCHQAN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NXCYKUHIEPJHQG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LSXNTSKMLLTUAD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C23HF47O5S -PRECURSORMZ: 1280.87214519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23HF47O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UJKGFPNALSEHRR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1280.872 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WNWKXSIDFOAQIY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFDLBWHRSNPUHD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CMWISGNHDAODEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WZUVTRSWNFQCEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SGMHBHKPLVIMOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AZIYQNFZDDKNLL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TWZPJAXZANLISL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KKHDQLCSVUUHDO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ULUIQQRUDYJOQM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SRBGWNTWEFPWGB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HEVRVEBIZLLUPL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C24HF49O5S -PRECURSORMZ: 1330.86895163 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24HF49O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DYLCWBZYSBMQLB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1330.869 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NTEXQRUVGGAJEH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AWGLVKABMGSDTP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZEMAOVJBPGKLJS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RDRINQZUYKQOEC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JQGYFEXVBHWLMV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OYCBOSRFSFJFCG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BAXAESOKBMIFKF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ICWCWVXDUZHTKY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PJFALLATLZFLAX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SIXYERCJILLWLP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C35HF71O5S -PRECURSORMZ: 1880.83382247 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF71O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IHASUDOTYTZXPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1880.834 1000 - -NAME: PFSA-ether; C25HF51O5S -PRECURSORMZ: 1380.86575807 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25HF51O5S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GPVPHWSAQRCKLQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1380.866 1000 - -NAME: PFSA-ether; C26HF53O5S -PRECURSORMZ: 1430.86256451 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26HF53O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDVKOJGGYRAWDD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1430.863 1000 - -NAME: PFSA-ether; C27HF55O5S -PRECURSORMZ: 1480.85937095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27HF55O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LCJQFSNUMPOTKA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1480.859 1000 - -NAME: PFSA-ether; C28HF57O5S -PRECURSORMZ: 1530.85617739 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28HF57O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OOOYVCASUIJJNO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1530.856 1000 - -NAME: PFSA-ether; C29HF59O5S -PRECURSORMZ: 1580.85298383 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29HF59O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VPVWWXOYCWJKCS-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1580.853 1000 - -NAME: PFSA-ether; C30HF61O5S -PRECURSORMZ: 1630.84979027 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30HF61O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UCKDOGJEDLUHOX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1630.85 1000 - -NAME: PFSA-ether; C31HF63O5S -PRECURSORMZ: 1680.84659671 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31HF63O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AZOWLVMWXHLREA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1680.847 1000 - -NAME: PFSA-ether; C32HF65O5S -PRECURSORMZ: 1730.84340315 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32HF65O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GTROBHJLKALTBV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1730.843 1000 - -NAME: PFSA-ether; C33HF67O5S -PRECURSORMZ: 1780.84020959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33HF67O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VLOAOMJEKXJWJG-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1780.84 1000 - -NAME: PFSA-ether; C34HF69O5S -PRECURSORMZ: 1830.83701603 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34HF69O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SBZXPUJZTRSORH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1830.837 1000 - -NAME: PFSA-ether; C35HF71O5S -PRECURSORMZ: 1880.83382247 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35HF71O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIONFOVBVKCBEB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1880.834 1000 - -NAME: PFSA-ether; C36HF73O5S -PRECURSORMZ: 1930.83062891 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36HF73O5S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DFCZIUWUQLRTHO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-ether -Num Peaks: 6 -78.984 1000 -79.957 1000 -98.956 1000 -134.987 1000 -250.976 1000 -1930.831 1000 - -NAME: PFSM-ammonio; [C8H16F3N2O4S]+ -PRECURSORMZ: 292.071012409 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C8H16F3N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)F -INCHIKEY: ODUUUNLAMNNKMD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -292.071 1000 - -NAME: PFSM-ammonio; [C9H16F5N2O4S]+ -PRECURSORMZ: 342.067818849 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C9H16F5N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: BYKQKTVVFSVLNX-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -342.068 1000 - -NAME: PFSM-ammonio; [C10H16F7N2O4S]+ -PRECURSORMZ: 392.064625289 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C10H16F7N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PJKLKBPCLORBPF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -392.065 1000 - -NAME: PFSM-ammonio; [C11H16F9N2O4S]+ -PRECURSORMZ: 442.061431729 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C11H16F9N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RMKCRAOZAOYBKQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -442.061 1000 - -NAME: PFSM-ammonio; [C12H16F11N2O4S]+ -PRECURSORMZ: 492.058238169 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H16F11N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SZVCFALUFWYFMZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -492.058 1000 - -NAME: PFSM-ammonio; [C13H16F13N2O4S]+ -PRECURSORMZ: 542.055044609 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H16F13N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SALFKFAUHVWLMP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -542.055 1000 - -NAME: PFSM-ammonio; [C14H16F15N2O4S]+ -PRECURSORMZ: 592.051851049 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H16F15N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ATAFHNYXRTVVCR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -592.052 1000 - -NAME: PFSM-ammonio; [C15H16F17N2O4S]+ -PRECURSORMZ: 642.048657489 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H16F17N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFVPHRJCTIRZEM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -642.049 1000 - -NAME: PFSM-ammonio; [C16H16F19N2O4S]+ -PRECURSORMZ: 692.045463929 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H16F19N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BCVAYDBHBLQAJD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -692.045 1000 - -NAME: PFSM-ammonio; [C17H16F21N2O4S]+ -PRECURSORMZ: 742.042270369 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H16F21N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QZMRGRQVOTVBMF-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -742.042 1000 - -NAME: PFSM-ammonio; [C18H16F23N2O4S]+ -PRECURSORMZ: 792.039076809 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H16F23N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZOMBRIHBSKJHNM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -792.039 1000 - -NAME: PFSM-ammonio; [C19H16F25N2O4S]+ -PRECURSORMZ: 842.035883249 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H16F25N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OSBCUIAJGWMFQE-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -842.036 1000 - -NAME: PFSM-ammonio; [C20H16F27N2O4S]+ -PRECURSORMZ: 892.032689689 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H16F27N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HVMNRBNGFWLXMM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -892.033 1000 - -NAME: PFSM-ammonio; [C21H16F29N2O4S]+ -PRECURSORMZ: 942.029496129 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H16F29N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QHDFVMGSDZOQHE-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -942.029 1000 - -NAME: PFSM-ammonio; [C22H16F31N2O4S]+ -PRECURSORMZ: 992.026302569 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H16F31N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QGDGSIDZEZRTJN-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -992.026 1000 - -NAME: PFSM-ammonio; [C23H16F33N2O4S]+ -PRECURSORMZ: 1042.023109009 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H16F33N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JCOHIUDCXIWMRU-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -1042.023 1000 - -NAME: PFSM-ammonio; [C24H16F35N2O4S]+ -PRECURSORMZ: 1092.019915449 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H16F35N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HECAKZKPHFTPPW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -1092.02 1000 - -NAME: PFSM-ammonio; [C25H16F37N2O4S]+ -PRECURSORMZ: 1142.016721889 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H16F37N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQKUSHWWZRCIMP-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -1142.017 1000 - -NAME: PFSM-ammonio; [C26H16F39N2O4S]+ -PRECURSORMZ: 1192.013528329 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H16F39N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UMIMCRCQEYRISW-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -1192.014 1000 - -NAME: PFSM-ammonio; [C27H16F41N2O4S]+ -PRECURSORMZ: 1242.010334769 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H16F41N2O4S]+ -SMILES: O=C(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HNRYXCZLYYXNSZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 9 -64.97 1000 -91.981 1000 -163.055 1000 -218.986 1000 -282.948 1000 -337.99 1000 -367.017 1000 -383.048 1000 -1242.01 1000 - -NAME: FT-thioether; C5H7F3O2S -PRECURSORMZ: 187.00460983 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H7F3O2S -SMILES: O=C(O)CSCCC(F)(F)F -INCHIKEY: CQMLMWKTDBCIEK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 2 -90.986 1000 -187.005 1000 - -NAME: FT-thioether; C6H7F5O2S -PRECURSORMZ: 237.00141627 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H7F5O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)F -INCHIKEY: RKSDGRVNLPLGDM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 2 -90.986 1000 -237.001 1000 - -NAME: FT-thioether; C7H7F7O2S -PRECURSORMZ: 286.99822271 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H7F7O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UZLCJAVBABPHBY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 3 -90.986 1000 -272.961 1000 -286.998 1000 - -NAME: FT-thioether; C8H7F9O2S -PRECURSORMZ: 336.99502915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H7F9O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNELWSDCUOTNRN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -336.995 1000 - -NAME: FT-thioether; C9H7F11O2S -PRECURSORMZ: 386.99183559 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H7F11O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UDOBTJFEOJIWFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 7 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -386.992 1000 - -NAME: 6:2:1 Fluorotelomer thioether acetic acid -PRECURSORMZ: 436.98864203 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H7F13O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSZHCWIIUVTLCY-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -436.989 1000 - -NAME: FT-thioether; C11H7F15O2S -PRECURSORMZ: 486.98544847 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H7F15O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MTWGYEYPTVRNSC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -486.985 1000 - -NAME: 8:2:1 Fluorotelomer thioether acetic acid -PRECURSORMZ: 536.98225491 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H7F17O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XUSAHPQPYNQVNZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -536.982 1000 - -NAME: FT-thioether; C13H7F19O2S -PRECURSORMZ: 586.97906135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H7F19O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WYODRDAXJPMKRW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -586.979 1000 - -NAME: FT-thioether; C14H7F21O2S -PRECURSORMZ: 636.97586779 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H7F21O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YBSSUWWBMCSIPR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -636.976 1000 - -NAME: FT-thioether; C15H7F23O2S -PRECURSORMZ: 686.97267423 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H7F23O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PIACMLFPMOEQMN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -686.973 1000 - -NAME: FT-thioether; C16H7F25O2S -PRECURSORMZ: 736.96948067 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H7F25O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YCARPVQNSMHVBW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -736.969 1000 - -NAME: FT-thioether; C17H7F27O2S -PRECURSORMZ: 786.96628711 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H7F27O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LWPNFXDCJARAAR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -786.966 1000 - -NAME: FT-thioether; C18H7F29O2S -PRECURSORMZ: 836.96309355 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H7F29O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IZWXENARMGSBSJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -836.963 1000 - -NAME: FT-thioether; C19H7F31O2S -PRECURSORMZ: 886.95989999 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H7F31O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YHJMYCUNTDOUSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -886.96 1000 - -NAME: FT-thioether; C20H7F33O2S -PRECURSORMZ: 936.95670643 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H7F33O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: VFLXKMDHJSAUTF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -936.957 1000 - -NAME: FT-thioether; C21H7F35O2S -PRECURSORMZ: 986.95351287 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H7F35O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CZDHCDZBNICQHH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -986.953 1000 - -NAME: FT-thioether; C22H7F37O2S -PRECURSORMZ: 1036.95031931 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H7F37O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PZSOTCJVBKZMIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -1036.95 1000 - -NAME: FT-thioether; C23H7F39O2S -PRECURSORMZ: 1086.94712575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H7F39O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FRTLZCBOZUBSKB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -1086.947 1000 - -NAME: FT-thioether; C24H7F41O2S -PRECURSORMZ: 1136.94393219 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H7F41O2S -SMILES: O=C(O)CSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NJTOVIMCRNBOHT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 10 -90.986 1000 -272.961 1000 -292.968 1000 -312.974 1000 -332.98 1000 -376.97 1000 -396.976 1000 -416.982 1000 -436.989 1000 -1136.944 1000 - -NAME: PFCA-H; C3H2F4O2 -PRECURSORMZ: 144.991817175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C3H2F4O2 -SMILES: O=C(O)C(F)C(F)(F)F -INCHIKEY: GPKYZQLMEPJAGJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 2 -118.993 1000 -144.992 1000 - -NAME: 2,3,3,4,4,4-Hexafluorobutanoic acid -PRECURSORMZ: 194.988623615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F6O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)F -INCHIKEY: YOCXVTUVGZFVTK-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -118.993 1000 -168.989 1000 -194.989 1000 - -NAME: PFCA-H; C5H2F8O2 -PRECURSORMZ: 244.985430055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F8O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FFQUPGMSRKIOLT-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -118.993 1000 -168.989 1000 -244.985 1000 - -NAME: PFCA-H; C6H2F10O2 -PRECURSORMZ: 294.982236495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CYFXTKNPCJAIPM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -118.993 1000 -168.989 1000 -294.982 1000 - -NAME: PFCA-H; C7H2F12O2 -PRECURSORMZ: 344.979042935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HWFPEKMIHWSKHB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -118.993 1000 -168.989 1000 -344.979 1000 - -NAME: PFCA-H; C8H2F14O2 -PRECURSORMZ: 394.975849375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CLSJUWFCSPJRFC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -118.993 1000 -168.989 1000 -394.976 1000 - -NAME: PFCA-H; C9H2F16O2 -PRECURSORMZ: 444.972655815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CVAZURDPUJIKIQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -444.973 1000 - -NAME: PFCA-H; C10H2F18O2 -PRECURSORMZ: 494.969462255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IORHNHBOXCYSCM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -494.969 1000 - -NAME: PFCA-H; C11H2F20O2 -PRECURSORMZ: 544.966268695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HFLWLMAASPISEA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -544.966 1000 - -NAME: PFCA-H; C12H2F22O2 -PRECURSORMZ: 594.963075135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OWXHAGXZCNXPEN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -594.963 1000 - -NAME: PFCA-H; C13H2F24O2 -PRECURSORMZ: 644.959881575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BGNDRAXQKUSVSW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -644.96 1000 - -NAME: PFCA-H; C14H2F26O2 -PRECURSORMZ: 694.956688015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KEIGBWNCTJAAPQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -694.957 1000 - -NAME: PFCA-H; C15H2F28O2 -PRECURSORMZ: 744.953494455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JWXQUWZCZDZDFW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -744.953 1000 - -NAME: PFCA-H; C16H2F30O2 -PRECURSORMZ: 794.950300895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FSTPMVQHNXZCGF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -794.95 1000 - -NAME: PFCA-H; C17H2F32O2 -PRECURSORMZ: 844.947107335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PNXDKJJICWAFME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -844.947 1000 - -NAME: PFCA-H; C18H2F34O2 -PRECURSORMZ: 894.943913775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GVEGNEOMHKWWTQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -894.944 1000 - -NAME: PFCA-H; C19H2F36O2 -PRECURSORMZ: 944.940720215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZLAGNPAFXUFQES-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -944.941 1000 - -NAME: PFCA-H; C20H2F38O2 -PRECURSORMZ: 994.937526655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RNCVZAQOKPCEDN-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -994.938 1000 - -NAME: PFCA-H; C21H2F40O2 -PRECURSORMZ: 1044.934333095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XRWHWXBVNNXBRX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -1044.934 1000 - -NAME: PFCA-H; C22H2F42O2 -PRECURSORMZ: 1094.931139535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O2 -SMILES: O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LKYFEHOQZFLQQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 4 -118.993 1000 -168.989 1000 -430.973 1000 -1094.931 1000 - -NAME: PFSA-H; C4H2F6O4S -PRECURSORMZ: 258.950523575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H2F6O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: SLGCDNXEYFMUNT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 4 -82.961 1000 -98.956 1000 -192.989 1000 -258.951 1000 - -NAME: PFSA-H; C5H2F8O4S -PRECURSORMZ: 308.947330015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F8O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: KSTQAHCNLDCENS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -308.947 1000 - -NAME: PFSA-H; C6H2F10O4S -PRECURSORMZ: 358.944136455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: JEDPZGGWDIELKK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -358.944 1000 - -NAME: PFSA-H; C7H2F12O4S -PRECURSORMZ: 408.940942895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: MSLYMABDSDYITN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -408.941 1000 - -NAME: PFSA-H; C8H2F14O4S -PRECURSORMZ: 458.937749335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: YFBXBISXEICLBS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -458.938 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: PBYZUXSMUMPJHI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: NVNIHRSAWUOPHN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: HDYAOCFZIRPVRC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: HOISEHOFVPBPKT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: PKBQWNBZGCUHLH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: HYHYTGPATXMXFX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: WQUJZEGBIPZILQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: ZGZXQTUMYGRLEG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: DCKBGZQRYMCMFW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: VKDGUVLATGKGGJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: NSHCGYLUXKRPIV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: YCDVULGKGNEQCI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: RSCDXVRQDDQSJT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: NOOIHGUUAGIVQG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)=CF -INCHIKEY: AKPXLPHQIRFIGS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C5H2F8O4S -PRECURSORMZ: 308.947330015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F8O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PBQCLUMBSGLJKQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -308.947 1000 - -NAME: PFSA-H; C6H2F10O4S -PRECURSORMZ: 358.944136455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IBXKGSQPOCNGMV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -358.944 1000 - -NAME: PFSA-H; C7H2F12O4S -PRECURSORMZ: 408.940942895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MWDPAHXZYUGABF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -408.941 1000 - -NAME: PFSA-H; C8H2F14O4S -PRECURSORMZ: 458.937749335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CATSWTOGEWCNSK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -458.938 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MGWQTCIAQZZZPB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CXNXPNZELYKQRY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OPRKFYXDEKEPGY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: COHOTXYKBGWASD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MPFOMTXXOQEYMR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MXDOGTOOGKIQGN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GQZBTGRKNZKGOV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WMRITQTVFYGCQQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KIPBWLKEALATJR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DYZRDSWNBJMUIF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BURNNVNBSUDBMN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ADYLQBREEUIIOT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CNOAUEAIAHRNNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YTXRJALSVBRKCO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HEBRZTKUGVBNPA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KZRLFHVKZGTIND-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C6H2F10O4S -PRECURSORMZ: 358.944136455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SXSGFOIAQJSCHQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -358.944 1000 - -NAME: PFSA-H; C7H2F12O4S -PRECURSORMZ: 408.940942895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FEUJXFHPAJVCSI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -408.941 1000 - -NAME: PFSA-H; C8H2F14O4S -PRECURSORMZ: 458.937749335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VPZYENVEBGLUQJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -458.938 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JSEWIELSSYHNFW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JZCFXXNYFOAYAX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BTISLKOATCWNBI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VHVKGEQWCLOOGT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NYDJWPRHROGXHQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PZIKHRQVJGJAAN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CLRBYSYTOIFTIB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BIJOSUZSFLLQQS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LVPTWZRWYAETEE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UQTWPJVUBZFFQV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WZYOAXXKPRAHOJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RHNAWUDDZGLGEG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VNGNAXCOXIOGGW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YCESGUBAKHKJGL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CUSGUGRJUPAFOH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JIEOWBGQRIRYKK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GFWTZUZCJLSWGF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C7H2F12O4S -PRECURSORMZ: 408.940942895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JSDOPIYKYODKMA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 6 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -408.941 1000 - -NAME: PFSA-H; C8H2F14O4S -PRECURSORMZ: 458.937749335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DYYRANVSNRHCQD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -458.938 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KJHZZFSKICNBAX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CSPQORKAJFVGMK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QTIIWAFKTDVYLE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RAOAHSHSYQLAIC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GJBBAILRWBXJNP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RLNJVZIJKSQSDA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AUOGYZOTFGAYEB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FIZNAEXLALPBNA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HFSQYZFTSMDGQB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YWCCUDBOPJMPOZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WTBFMOXBRBIOOI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IJEFIOKNFTXAGN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YJRCZWCZFGRURV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HFYSPYLRJRLYBS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FYDQOCJAWHALSV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FNZLHTGYZQOKGE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IZWYTXBSRDXZAR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XHEZMBNKQNJHLI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C8H2F14O4S -PRECURSORMZ: 458.937749335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IBQLKUGUTAOHJZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -458.938 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PTTZHXVFIZKYGV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BNFLRIQHVYMJRV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BWVMEQHUDYYVCO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XLTMCGWHQABTFC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LAUZANDQDIQSCO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KRPCIFHJBSDRQH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VXKKMZBOAQIOCS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OOKLNRXUMDWOQZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZDBQCXFZGYAPNA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JIBCFBGOVUQMOZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: USGZFAHRYGDBPY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BEEBLSDICKRDII-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KAQGQEYBCHWMKC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OEJWXRBTPJSCRF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WAKBCSRLRGSDLS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PFUMYECIGHYGIL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DQJFGTWZCHPODF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UGXSWRJUPSYKBV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FGJHPWPWJWBCIY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C9H2F16O4S -PRECURSORMZ: 508.934555775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XWHFHJODFBFBFE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -508.935 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VCFRUXQAFKUTHW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ODDBFDFLXGIBMW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DJHAMDMBVMWLRU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GOEOZVRISBTNSY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SXILDHIHBHTVSO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IGZDHTGJLXDBRF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ICRVGJYKBHKKKM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LFNJUQSWJJTURA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: TZLZHUBBIGISML-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CBFWIWXWAWTGJQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JGRJMIFKTQYKST-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HGPADJLZAJLCKE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VWLHDWZMILPFCQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GBEJWECMHAOMBR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HJEDKTVIMMHOLL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RGAXERBZCYMKKN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QCFHXHHRRMGDED-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MRVBPARPUBTNIE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XFXMKXMZTDJDBU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C10H2F18O4S -PRECURSORMZ: 558.931362215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FKGLWZOXHDKQNV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -558.931 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CRTBOKIGEZWSLO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AIIZZNDEUCRUNL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JCBKDHCEDRZQKG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YOAZKCCDKPJQND-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WOPYDJZXNWAUQZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KGJGZIHHOOEYEO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XXLOFHRGHGPBGA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VSPAZXUZUVDYOL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YPWBANVRUGNENY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RDSKIQVJVDHJCI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NWOFTZFOGZRYHY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NSDOMLJVBQCDAB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DICDQMFOFJLBRT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CKIZRJAEDSWCCJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JYEXAOMTJAGUEW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NANZOWMRDMNKDA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ALOAYGFDTWWZQS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JKCABIFIQVEUCH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LHKSZHQVRVOOKK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C11H2F20O4S -PRECURSORMZ: 608.928168655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H2F20O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KQRLYLSOXQTJNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -608.928 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SRXOIAHZRGJVGR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OBSGDFFSRVSVSY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZOWUHPJDHXBZNN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XFRGWCXODWQSNX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KRHLRBIVORGHKO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RTKLJMBDVJWFBS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VDMYTAMLHBJPOI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GZVJZMVEWAFXMO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KTIIPEBDZLQXTJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OBBZAWOPXRMMDD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KVKAFELLZNOOGM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XUPBFVBFYHMHEN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NOTMEMGLFGJYNQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OKIPZJIQDGHLQB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BRQLTZMIRCDIIM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GYCVSOWLBFUZRY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BMHXDQRPTVQBGH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NXCNYLFFDHVXIW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GVAPIWGFWZLQPI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C12H2F22O4S -PRECURSORMZ: 658.924975095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H2F22O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MDICSSPQQHKHKP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -658.925 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KCGAAVFUHKAQJH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GBYIMJGPBBLPJC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VXKSYFHKYDUQBE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HRZZSRQQYLALRO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GEKFPVNPMWKJEV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PSKFKRCLXMEOIC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QZMQMAMXWANALZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CVSJYNDWRQFSLJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GNQIUFBUJZFVTN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SAMANROHAXKUNS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XTQMOMZOAXQZNY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SMCGIQYONZZCPC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WIJQXLXATZIASZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OXXZPCSQYLKRAD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KLOPUKLDWHCLHY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SNODUQBGQAZHDV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NCXWEFJMEGPWES-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PCOCIHOMWIVQQW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ANAYVOIMIFOBKU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C13H2F24O4S -PRECURSORMZ: 708.921781535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H2F24O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BUOHQDSIULEQEZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -708.922 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IYQKISXUVJIXNZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PBUOUGMLFJOMCX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NXYWEJNZDJKXIP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XKPLKQJXPSTDHS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OBWWUTUDHMRPDZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YGESKOUDBJYZLX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OYUGBGANPKTRCB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PTZFZNHJTUHZOB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QYKGARRQBLNJNB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AAGWJNFJSCFCSR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UVANVMOBFBMNPW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GGVOPAOWWYUNLN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LEIXUQDFMYUESI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OHGAQAMPIDMGBQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VSKKTELNXJKYSW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WROVXBFCXHWGBL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HMQMVDHDPMQFKW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GXVREYQPYFMJMM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WOXVUCDWHJZTBY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C14H2F26O4S -PRECURSORMZ: 758.918587975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H2F26O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZZHSBDIWJSFGIE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -758.919 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HYYUGBDMYBJGQT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GCBJPRZCDYICGI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SGGHIJQKACVJST-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UGSSQIHOBIOFSG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NYHATIKOSFFUGM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IBIJNSOOKWZBFA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PAWJHNKNDSONMB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YPMJNVIPSSGUMP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CFZZZOURBHSHSI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YAFHFGZQSSHAPL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KBDSUZQTPVRBEX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RKJJHKOFFXSRDY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HIRZPZWLAQSXBD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LKLCLKXCUSQDHV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KUNHUTQKDDAFPA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: TZWFVWLFSXYICK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UUBLJZDRRWREBV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PNNOMIDQUSVZGF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FEOIKQHYSGKFPK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C15H2F28O4S -PRECURSORMZ: 808.915394415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H2F28O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NLTPOTNZAKCFJD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -808.915 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UNMSYDWWFHCOJR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WQDXMIXBVYGFRN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VXEZXXFHINLTFO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BMZHVCSGRDOWHD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LQGUVYGIECTVNO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VSDZJIQVSNGQML-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PTQFJVIERXNOAY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IRKWFXCTNXYOCX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VNPLARNEBMSJIM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CERCOXRSBCKMAG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: APWDAPBQUPMLBN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZRZPLTRZTWHCTA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OFDQMFJKGBOFDU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ICQIZUUEGWMBQS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RIBFVKSEFMFFDE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DKZGCIGEKIPRQQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IYQIPEAJVWJRFG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GIYGOMQMUGUMKX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GMMLRKHQMMITGK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C16H2F30O4S -PRECURSORMZ: 858.912200855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H2F30O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SQTGKVGAYVNFQL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -858.912 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KBOQYGYKRSVKST-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JDNGXSQWHIGIQV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WHMXOZQQUMZAGJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OODOWHFCTDKIIP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NZVQQGFNHGFIBK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WFVBUFXVTOLDLS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FAIAKPJATPGBQP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MZJVVWBJINOMPU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CJHPAFXSFIEWEP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PDEPDMYWQJYYIO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QCCQMGOYIBKINH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZBBSBKJKSJFEHC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GDSKWNBRXIQWSW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FWOOHYXEHCQIKE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WFOCQSWGOWEUDQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HXHMVHFWEBPPNU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FAQHSMMLMCBQDP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VABXRJKYLJVJKX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LIXFVKKPGNLCTO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C17H2F32O4S -PRECURSORMZ: 908.909007295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H2F32O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CNBXTJQGDQQOHR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -908.909 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XVUFZSTVXWWIOT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QAPIQZQHRRUVBR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZOYYXQSIKSDPER-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KNIPUDBIZYLPBM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BSODKTFAWDBWJZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DNQUNUWFEVIOCR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RCWXDOMKPYRDBW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FDGVHDWVEXCPRZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UGXZMFLIVRFYDQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: TZRMEJZAJAVUES-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KWSMCFJZPGOZMT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VINQEUDDNOQOSS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YTSILKAAIYUOOU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QYUAQXATRQXAAQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ISGFRQRZGOSXGE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XVHFCHIFDDJDPR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CGJVJLUAWCCAPR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SEYYVRPALSJIQG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UQQXHSYBTZDQAB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C18H2F34O4S -PRECURSORMZ: 958.905813735 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H2F34O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GYWZRRHUPVAMTM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -958.906 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AMPHRHRAYIYJIZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NKVZSPPZPZAUEG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XWJCJNJWHOMTGW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OAUSEFYWPUMPHX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GKSFHHORFZLEBI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VVYZVTUMGWYLSC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NHINTQPKPGCYTJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KITHOLWWXKGHIV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SLLCTDXDUGWATK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: INOQDFCPSARJFC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UBKQCFPAZHYNTL-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BKRUFSBPHRTDJO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AOQVPSBOHNPJSI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RMHKMNQLONDOPV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PETHGKWSLJTBNY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WLKMHELBFAJCJO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DZNOQIGYSRODFU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CAFURGPPVULMEK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VBCYXOWFQHUPQD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C19H2F36O4S -PRECURSORMZ: 1008.902620175 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H2F36O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IWQCMRJOUJYUNU-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1008.903 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FYLKXUREFJTKPZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YMSKEDIHNVWCDJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YFZUTZJZKQRFGK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FJUWBXQQXKLYSZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OPYRWBACSQCEJZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZQQJJFIOKWGPON-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ABAOHRFQCDRBRO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PKOAHKKEHIWNRF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QWSASKCGQQEXNY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WDCWVTQRFIISPC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WPXMSTCEZANPFN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GLDGDNPSWZRAKP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: TUNOQJWJKGVMOV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: JFCLZSAMHYUCOC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VJVKWMYZELDUMX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KYMLZWUPGWCJPH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CIPQSMHZFIVFEQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XIICYLVJNUUGAW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C38H2F74O4S -PRECURSORMZ: 1958.841942535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RNBDEFFESVWKTJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1958.842 1000 - -NAME: PFSA-H; C20H2F38O4S -PRECURSORMZ: 1058.899426615 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H2F38O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XOMYSRDRQUGMIJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1058.899 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BOPUZXNHIFILOX-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NSEHZMYOSPBHHJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WUBGEYFTPWQOIT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BQXOFTVLFSUPCN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KYVIUHUMILYTBZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XUQMAGUJSRVDSA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SKWMZXMLLJQFDD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FISWHSPLERWLJA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DAEJIQVEOFJIAF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RAKPAEMCJLSQAH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YTYGMODJPPCCHD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: TYLLLWIVNXGNAM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FULNGVAEGMBEFP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RQNRXOSRZZMSAA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DOCCEMKHCHCCPE-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GRRIWOKBVCSPSY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ULPPZGCUCQVDAY-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C38H2F74O4S -PRECURSORMZ: 1958.841942535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QHRYDWUBVYZXKR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1958.842 1000 - -NAME: PFSA-H; C39H2F76O4S -PRECURSORMZ: 2008.838748975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KRTHALXVYCMRME-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2008.839 1000 - -NAME: PFSA-H; C21H2F40O4S -PRECURSORMZ: 1108.896233055 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H2F40O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GXQADVYTNHEDQZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1108.896 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QYBVIJHDHDECGF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SFPIAPXOUIPBHS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DFXZJRFMIHSUDD-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UNPWVSYBDYWILB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ROVUSKSRNUERAS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SWRSDKDHJQAIRZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IZWNXCMOVJAFIO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KKDFBWGJGITUIN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FPNYYSSDAQKUNA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZZBAOSSCRIPLHZ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UIACTTZGVKZICP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: IYRWKNOYRDGKLV-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WHFYEXMMXIXBMF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NTRSIKUOGRIUAH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: OKRKJRFEXGAUTP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YHHBQYDXQCYESN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C38H2F74O4S -PRECURSORMZ: 1958.841942535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QPBOEEAARVPWAN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1958.842 1000 - -NAME: PFSA-H; C39H2F76O4S -PRECURSORMZ: 2008.838748975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: LEANIYQRMPYPDR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2008.839 1000 - -NAME: PFSA-H; C40H2F78O4S -PRECURSORMZ: 2058.835555415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F78O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YOZJOHZIZWMJTF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2058.835 1000 - -NAME: PFSA-H; C22H2F42O4S -PRECURSORMZ: 1158.893039495 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H2F42O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: SOAFJPIXQCUCRK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1158.893 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: KDFMFYBSUHWBLH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AIUZVTJNRSCRPT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RXMYIBKQDLFDFO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: YBIVKKIEOXUSKC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DVURBPLBWUNVHT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CBOCACJNOSUBBK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AXWULXGWSAKWMS-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CCYXNLBBOOABDW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RAXQNODPXNEIHJ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XTYICCCTAIWNHW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XLCBTNYOACEMLN-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GXEIFXGXBRJMGH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: REPWWUPHCOOLTI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GKCADHBKTJFJTB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NACVRWWMLQXJPC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C38H2F74O4S -PRECURSORMZ: 1958.841942535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XMURXPNIFGUOGK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1958.842 1000 - -NAME: PFSA-H; C39H2F76O4S -PRECURSORMZ: 2008.838748975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QNFXSNFLXHGJDK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2008.839 1000 - -NAME: PFSA-H; C40H2F78O4S -PRECURSORMZ: 2058.835555415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F78O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: CBHGFMFUECVUNA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2058.835 1000 - -NAME: PFSA-H; C41H2F80O4S -PRECURSORMZ: 2108.832361855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H2F80O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: WULPTFKXHKGPEM-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2108.832 1000 - -NAME: PFSA-H; C23H2F44O4S -PRECURSORMZ: 1208.889845935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H2F44O4S -SMILES: O=S(=O)(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: UDHXBCXMNYZKGG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1208.89 1000 - -NAME: PFSA-H; C24H2F46O4S -PRECURSORMZ: 1258.886652375 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H2F46O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: PAELYYYMVADOKF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1258.887 1000 - -NAME: PFSA-H; C25H2F48O4S -PRECURSORMZ: 1308.883458815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H2F48O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: GBUMOIBMVSGKFB-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1308.883 1000 - -NAME: PFSA-H; C26H2F50O4S -PRECURSORMZ: 1358.880265255 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H2F50O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: REVDASOUEJZBQC-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1358.88 1000 - -NAME: PFSA-H; C27H2F52O4S -PRECURSORMZ: 1408.877071695 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C27H2F52O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AKCJMICXFRTCKK-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1408.877 1000 - -NAME: PFSA-H; C28H2F54O4S -PRECURSORMZ: 1458.873878135 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H2F54O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: MSBSPFAHFPVVSA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1458.874 1000 - -NAME: PFSA-H; C29H2F56O4S -PRECURSORMZ: 1508.870684575 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C29H2F56O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: NUUWPADARLTLKO-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1508.871 1000 - -NAME: PFSA-H; C30H2F58O4S -PRECURSORMZ: 1558.867491015 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H2F58O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: AFYXPTQNCATUAR-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1558.867 1000 - -NAME: PFSA-H; C31H2F60O4S -PRECURSORMZ: 1608.864297455 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C31H2F60O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HDBDMWOJRGYMPA-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1608.864 1000 - -NAME: PFSA-H; C32H2F62O4S -PRECURSORMZ: 1658.861103895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H2F62O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: QUJJHKBNIPYARW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1658.861 1000 - -NAME: PFSA-H; C33H2F64O4S -PRECURSORMZ: 1708.857910335 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C33H2F64O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: DZBOQHQKMYWXFF-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1708.858 1000 - -NAME: PFSA-H; C34H2F66O4S -PRECURSORMZ: 1758.854716775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H2F66O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HTZIWVQFLKSZQG-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1758.855 1000 - -NAME: PFSA-H; C35H2F68O4S -PRECURSORMZ: 1808.851523215 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C35H2F68O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: RSNYIUCMGRPKRH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1808.852 1000 - -NAME: PFSA-H; C36H2F70O4S -PRECURSORMZ: 1858.848329655 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H2F70O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: FZJDTDBMYKAKOW-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1858.848 1000 - -NAME: PFSA-H; C37H2F72O4S -PRECURSORMZ: 1908.845136095 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C37H2F72O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: BILXBRKZKPXZBH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1908.845 1000 - -NAME: PFSA-H; C38H2F74O4S -PRECURSORMZ: 1958.841942535 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H2F74O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VCMSUKITQOKRCH-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -1958.842 1000 - -NAME: PFSA-H; C39H2F76O4S -PRECURSORMZ: 2008.838748975 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C39H2F76O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: VAFZNXKEIISBSI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2008.839 1000 - -NAME: PFSA-H; C40H2F78O4S -PRECURSORMZ: 2058.835555415 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H2F78O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: ZNFGYHOZVCGRDT-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2058.835 1000 - -NAME: PFSA-H; C41H2F80O4S -PRECURSORMZ: 2108.832361855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C41H2F80O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: HHZDSCKCPNDBEQ-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2108.832 1000 - -NAME: PFSA-H; C42H2F82O4S -PRECURSORMZ: 2158.829168295 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H2F82O4S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CF -INCHIKEY: XKLQSLIKPMOETI-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -82.961 1000 -98.956 1000 -192.989 1000 -258.981 1000 -278.987 1000 -458.938 1000 -2158.829 1000 - -NAME: PFSM-ammonio; [C9H20F3N2O5S2]+ -PRECURSORMZ: 356.069297879 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C9H20F3N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)F -INCHIKEY: JFGAZJIBTQSLJB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -356.069 1000 - -NAME: PFSM-ammonio; [C10H20F5N2O5S2]+ -PRECURSORMZ: 406.066104319 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C10H20F5N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: GDVFZOZBFJNYEM-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -406.066 1000 - -NAME: PFSM-ammonio; [C11H20F7N2O5S2]+ -PRECURSORMZ: 456.062910759 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C11H20F7N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: YKNXTHVJGQBLAC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 7 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -456.063 1000 - -NAME: PFSM-ammonio; [C12H20F9N2O5S2]+ -PRECURSORMZ: 506.059717199 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C12H20F9N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: OKJADBQCVYOGPD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -506.06 1000 - -NAME: PFSM-ammonio; [C13H20F11N2O5S2]+ -PRECURSORMZ: 556.056523639 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C13H20F11N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DNQQNHMQRHDWLQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -556.057 1000 - -NAME: PFSM-ammonio; [C14H20F13N2O5S2]+ -PRECURSORMZ: 606.053330079 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C14H20F13N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HQZMVHMXSNFQPY-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -606.053 1000 - -NAME: PFSM-ammonio; [C15H20F15N2O5S2]+ -PRECURSORMZ: 656.050136519 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C15H20F15N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: JBIBCIRUKQQRNB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -656.05 1000 - -NAME: PFSM-ammonio; [C16H20F17N2O5S2]+ -PRECURSORMZ: 706.046942959 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C16H20F17N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MCOWZVBRHLBAKI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -706.047 1000 - -NAME: PFSM-ammonio; [C17H20F19N2O5S2]+ -PRECURSORMZ: 756.043749399 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C17H20F19N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AGFPQCKRKVBEQT-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -756.044 1000 - -NAME: PFSM-ammonio; [C18H20F21N2O5S2]+ -PRECURSORMZ: 806.040555839 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C18H20F21N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XVKCEHFNFVIZKZ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -806.041 1000 - -NAME: PFSM-ammonio; [C19H20F23N2O5S2]+ -PRECURSORMZ: 856.037362279 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C19H20F23N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WNTKNCKLXTYBMC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -856.037 1000 - -NAME: PFSM-ammonio; [C20H20F25N2O5S2]+ -PRECURSORMZ: 906.034168719 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C20H20F25N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MSLRQVCGJDXEOG-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -906.034 1000 - -NAME: PFSM-ammonio; [C21H20F27N2O5S2]+ -PRECURSORMZ: 956.030975159 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C21H20F27N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CEIGHALRPREGQB-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -956.031 1000 - -NAME: PFSM-ammonio; [C22H20F29N2O5S2]+ -PRECURSORMZ: 1006.027781599 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C22H20F29N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: PHBWYWUOWPMMQR-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1006.028 1000 - -NAME: PFSM-ammonio; [C23H20F31N2O5S2]+ -PRECURSORMZ: 1056.024588039 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C23H20F31N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HSBQEHYHLOKCAH-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1056.025 1000 - -NAME: PFSM-ammonio; [C24H20F33N2O5S2]+ -PRECURSORMZ: 1106.021394479 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C24H20F33N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUDSOVNOWAKRQI-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1106.021 1000 - -NAME: PFSM-ammonio; [C25H20F35N2O5S2]+ -PRECURSORMZ: 1156.018200919 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C25H20F35N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: WFZLCVXWPWWJFK-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1156.018 1000 - -NAME: PFSM-ammonio; [C26H20F37N2O5S2]+ -PRECURSORMZ: 1206.015007359 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C26H20F37N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NGOFEWLBSDJBMQ-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1206.015 1000 - -NAME: PFSM-ammonio; [C27H20F39N2O5S2]+ -PRECURSORMZ: 1256.011813799 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C27H20F39N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LNXHNTLAIJUWOA-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1256.012 1000 - -NAME: PFSM-ammonio; [C28H20F41N2O5S2]+ -PRECURSORMZ: 1306.008620239 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C28H20F41N2O5S2]+ -SMILES: O=S(=O)(O)CCC[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DAOJBGXJCBMTDD-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 8 -79.957 1000 -118.993 1000 -166.054 1000 -168.989 1000 -183.061 1000 -318.98 1000 -483.042 1000 -1306.009 1000 - -NAME: FT-thioether; C6H9F3O2S -PRECURSORMZ: 201.0202599 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H9F3O2S -SMILES: O=C(O)CCSCCC(F)(F)F -INCHIKEY: KGAUNOUXSXJJRZ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 2 -105.002 1000 -201.02 1000 - -NAME: FT-thioether; C7H9F5O2S -PRECURSORMZ: 251.01706634 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H9F5O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)F -INCHIKEY: KVVLYHRZJIPMQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 2 -105.002 1000 -251.017 1000 - -NAME: FT-thioether; C8H9F7O2S -PRECURSORMZ: 301.01387278 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H9F7O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MHRKBMQIXRUREA-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 2 -105.002 1000 -301.014 1000 - -NAME: FT-thioether; C9H9F9O2S -PRECURSORMZ: 351.01067922 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H9F9O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LJOPBCYYNFOVFB-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 3 -105.002 1000 -338.971 1000 -351.011 1000 - -NAME: FT-thioether; C10H9F11O2S -PRECURSORMZ: 401.00748566 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H9F11O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NQGFGSMDGLNDIM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 5 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -401.007 1000 - -NAME: 6:2 Fluorotelomer thioether propanoic acid -PRECURSORMZ: 451.0042921 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H9F13O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: XAZKWGLYRRMFFE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -451.004 1000 - -NAME: FT-thioether; C12H9F15O2S -PRECURSORMZ: 501.00109854 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H9F15O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HCKVKLRWIWXCQV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -501.001 1000 - -NAME: 8:2:2 Fluorotelomer thioether propanoic acid -PRECURSORMZ: 550.99790498 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C13H9F17O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MIFDZEKQTGZSQE-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -550.998 1000 - -NAME: FT-thioether; C14H9F19O2S -PRECURSORMZ: 600.99471142 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H9F19O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FZEDGFGZEGTNJU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -600.995 1000 - -NAME: FT-thioether; C15H9F21O2S -PRECURSORMZ: 650.99151786 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C15H9F21O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RZGYAHZLGBLHKH-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -650.992 1000 - -NAME: FT-thioether; C16H9F23O2S -PRECURSORMZ: 700.9883243 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H9F23O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: GEIRPWZALMPFDI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -700.988 1000 - -NAME: FT-thioether; C17H9F25O2S -PRECURSORMZ: 750.98513074 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C17H9F25O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AZVVNQQEEGZMJW-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -750.985 1000 - -NAME: FT-thioether; C18H9F27O2S -PRECURSORMZ: 800.98193718 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H9F27O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RTBNQAMGLFIKOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -800.982 1000 - -NAME: FT-thioether; C19H9F29O2S -PRECURSORMZ: 850.97874362 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C19H9F29O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: DKGZTPQLRHKMCI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -850.979 1000 - -NAME: FT-thioether; C20H9F31O2S -PRECURSORMZ: 900.97555006 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H9F31O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BSRJRQIZSKNSIF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -900.976 1000 - -NAME: FT-thioether; C21H9F33O2S -PRECURSORMZ: 950.9723565 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C21H9F33O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AMMSMDPAYKTBGD-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -950.972 1000 - -NAME: FT-thioether; C22H9F35O2S -PRECURSORMZ: 1000.96916294 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H9F35O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CDGCYSBFOBMBLC-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -1000.969 1000 - -NAME: FT-thioether; C23H9F37O2S -PRECURSORMZ: 1050.96596938 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C23H9F37O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BTNXDGWIKMWVIV-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -1050.966 1000 - -NAME: FT-thioether; C24H9F39O2S -PRECURSORMZ: 1100.96277582 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H9F39O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: IXNNYPRSVGAATQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -1100.963 1000 - -NAME: FT-thioether; C25H9F41O2S -PRECURSORMZ: 1150.95958226 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C25H9F41O2S -SMILES: O=C(O)CCSCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BASZGAPQFKLXLM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 6 -105.002 1000 -338.971 1000 -358.977 1000 -378.983 1000 -451.004 1000 -1150.96 1000 - -NAME: PFCA-H; C4H4F4O2 -PRECURSORMZ: 159.007467245 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C4H4F4O2 -SMILES: O=C(O)C(F)(F)CC(F)F -INCHIKEY: ZOWZCBIGIPOMRF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 1 -159.007 1000 - -NAME: PFCA-H; C6H6F6O2 -PRECURSORMZ: 223.019923755 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H6F6O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)F -INCHIKEY: CLETVOIFUYDZSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 3 -191.011 1000 -211.018 1000 -223.02 1000 - -NAME: PFCA-H; C8H8F8O2 -PRECURSORMZ: 287.032380265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H8F8O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: KJEZYIAMIUWVSQ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 6 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -287.032 1000 - -NAME: PFCA-H; C10H10F10O2 -PRECURSORMZ: 351.044836775 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H10F10O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: KCVPOLVQQSHCIX-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -351.045 1000 - -NAME: PFCA-H; C12H12F12O2 -PRECURSORMZ: 415.057293285 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H12F12O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: DRGBCPCUASRQQM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -415.057 1000 - -NAME: PFCA-H; C14H14F14O2 -PRECURSORMZ: 479.069749795 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C14H14F14O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: RFPMTAFFMFIXAL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -479.07 1000 - -NAME: PFCA-H; C16H16F16O2 -PRECURSORMZ: 543.082206305 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C16H16F16O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: WDCWBOTVVLGAOL-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -543.082 1000 - -NAME: PFCA-H; C18H18F18O2 -PRECURSORMZ: 607.094662815 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C18H18F18O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: RQOPDGZXDCPYQP-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -607.095 1000 - -NAME: PFCA-H; C20H20F20O2 -PRECURSORMZ: 671.107119325 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C20H20F20O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: YWOCCBKHEIFXBM-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -671.107 1000 - -NAME: PFCA-H; C22H22F22O2 -PRECURSORMZ: 735.119575835 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C22H22F22O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: IKYVQWZTHWPDSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -735.12 1000 - -NAME: PFCA-H; C24H24F24O2 -PRECURSORMZ: 799.132032345 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C24H24F24O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: UKWMICOXDDHVLF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -799.132 1000 - -NAME: PFCA-H; C26H26F26O2 -PRECURSORMZ: 863.144488855 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C26H26F26O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: CTKLTWVNNAWDME-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -863.144 1000 - -NAME: PFCA-H; C28H28F28O2 -PRECURSORMZ: 927.156945365 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C28H28F28O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: HODAUUDDEGFXBJ-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -927.157 1000 - -NAME: PFCA-H; C30H30F30O2 -PRECURSORMZ: 991.169401875 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C30H30F30O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: HVHWNBPYDZPQPI-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -991.169 1000 - -NAME: PFCA-H; C32H32F32O2 -PRECURSORMZ: 1055.181858385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C32H32F32O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: LUAJARZQEVKOFO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1055.182 1000 - -NAME: PFCA-H; C34H34F34O2 -PRECURSORMZ: 1119.194314895 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C34H34F34O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: CDVYYHJIUMTLPO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1119.194 1000 - -NAME: PFCA-H; C36H36F36O2 -PRECURSORMZ: 1183.206771405 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C36H36F36O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: FFEVRQVNQBWPTR-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1183.207 1000 - -NAME: PFCA-H; C38H38F38O2 -PRECURSORMZ: 1247.219227915 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C38H38F38O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: HPUSFHBTXXWBOO-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1247.219 1000 - -NAME: PFCA-H; C40H40F40O2 -PRECURSORMZ: 1311.231684425 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C40H40F40O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: FXMGGAHWDKUSSU-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1311.232 1000 - -NAME: PFCA-H; C42H42F42O2 -PRECURSORMZ: 1375.244140935 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C42H42F42O2 -SMILES: O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F -INCHIKEY: XFWKVXCFMOFWNF-UHFFFAOYSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFCA-H -Num Peaks: 9 -191.011 1000 -211.018 1000 -231.024 1000 -251.03 1000 -271.036 1000 -291.043 1000 -311.049 1000 -331.055 1000 -1375.244 1000 - -NAME: PFSA-H; C5H2F8O3S -PRECURSORMZ: 292.952415385 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C5H2F8O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: FVTWEZSMWJNXDP-OWOJBTEDSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 7 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.952 1000 - -NAME: PFSA-H; C6H2F10O3S -PRECURSORMZ: 342.949221825 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C6H2F10O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: ZHIXQINEHBMCSU-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 8 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.949 1000 - -NAME: PFSA-H; C7H2F12O3S -PRECURSORMZ: 392.946028265 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C7H2F12O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: POQDCIZTLNSNHW-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 9 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -392.946 1000 - -NAME: PFSA-H; C8H2F14O3S -PRECURSORMZ: 442.942834705 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C8H2F14O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: WEEMQFRPHLWROF-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -442.943 1000 - -NAME: PFSA-H; C9H2F16O3S -PRECURSORMZ: 492.939641145 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C9H2F16O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: OVGNQBJVXCUERN-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -492.94 1000 - -NAME: PFSA-H; C10H2F18O3S -PRECURSORMZ: 542.936447585 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H2F18O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: ZCYMFPCPWCXPPX-HNQUOIGGSA-N -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -542.936 1000 - -NAME: PFSA-H; C11H2F20O3S -PRECURSORMZ: 592.933254025 +NAME: PFSM-ammonio; [C14H26F7N2O8S3]+ +PRECURSORMZ: 578.066675559 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C11H2F20O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: QFZKAMGVJDVEDG-HNQUOIGGSA-N +FORMULA: [C14H26F7N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: LRXMWUGTUSKIRI-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -592.933 1000 +COMMENT: PFSM-ammonio +Num Peaks: 7 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +578.067 1000 -NAME: PFSA-H; C12H2F22O3S -PRECURSORMZ: 642.930060465 +NAME: PFSM-ammonio; [C15H26F9N2O8S3]+ +PRECURSORMZ: 628.063481999 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C12H2F22O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: GXFHLQANUMIJDV-HNQUOIGGSA-N +FORMULA: [C15H26F9N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: SLCJWMLFYWRTEQ-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -642.93 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +628.063 1000 -NAME: PFSA-H; C13H2F24O3S -PRECURSORMZ: 692.926866905 +NAME: PFSM-ammonio; [C16H26F11N2O8S3]+ +PRECURSORMZ: 678.060288439 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C13H2F24O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: FNIYPDBYKRDSDP-HNQUOIGGSA-N +FORMULA: [C16H26F11N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: FCYIOXJRCMYMIW-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -692.927 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +678.06 1000 -NAME: PFSA-H; C14H2F26O3S -PRECURSORMZ: 742.923673345 +NAME: PFSM-ammonio; [C17H26F13N2O8S3]+ +PRECURSORMZ: 728.057094879 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C14H2F26O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: JNHNZHZLBZUUPV-HNQUOIGGSA-N +FORMULA: [C17H26F13N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: XJWXHAVPVAKYGX-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -742.924 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +728.057 1000 -NAME: PFSA-H; C15H2F28O3S -PRECURSORMZ: 792.920479785 +NAME: PFSM-ammonio; [C18H26F15N2O8S3]+ +PRECURSORMZ: 778.053901319 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C15H2F28O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: LIPYMJABMMXBRI-HNQUOIGGSA-N +FORMULA: [C18H26F15N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: QXAJUGIKMOXNDF-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -792.92 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +778.054 1000 -NAME: PFSA-H; C16H2F30O3S -PRECURSORMZ: 842.917286225 +NAME: PFSM-ammonio; [C19H26F17N2O8S3]+ +PRECURSORMZ: 828.050707759 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C16H2F30O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: AXQDMYPIWCJUSQ-HNQUOIGGSA-N +FORMULA: [C19H26F17N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: FHWPTNWVEZCJTE-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -842.917 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +828.051 1000 -NAME: PFSA-H; C17H2F32O3S -PRECURSORMZ: 892.914092665 +NAME: PFSM-ammonio; [C20H26F19N2O8S3]+ +PRECURSORMZ: 878.047514199 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C17H2F32O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: BALAWIKXKINUNV-HNQUOIGGSA-N +FORMULA: [C20H26F19N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: WSDJHLBILQFQCK-UHFFFAOYSA-O RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 -79.957 1000 -98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -892.914 1000 +COMMENT: PFSM-ammonio +Num Peaks: 8 +58.066 1000 +118.993 1000 +168.989 1000 +183.061 1000 +318.98 1000 +483.042 1000 +605.046 1000 +878.047 1000 -NAME: PFSA-H; C18H2F34O3S -PRECURSORMZ: 942.910899105 +NAME: PFSM-ammonio; [C21H26F21N2O8S3]+ +PRECURSORMZ: 928.044320639 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C18H2F34O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: YAAAAQRFKJBFNU-HNQUOIGGSA-N -RETENTIONTIME: +FORMULA: [C21H26F21N2O8S3]+ +SMILES: O=S(=O)(O)CCCN(CCC[N+](C)(C)CCCS(=O)(=O)O)S(=O)(=O) CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -942.911 1000 +118.993 1000 +168.989 1000 +598.924 1000 -NAME: PFSA-H; C19H2F36O3S -PRECURSORMZ: 992.907705545 +NAME: Perfluoroundecanesulfonic acid +PRECURSORMZ: 648.9206387 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C19H2F36O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: USVJMJINXFEFNZ-HNQUOIGGSA-N +FORMULA: C11HF23O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: UKHUPOMCGUFNAP-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -992.908 1000 +118.993 1000 +168.989 1000 +648.921 1000 -NAME: PFSA-H; C20H2F38O3S -PRECURSORMZ: 1042.904511985 +NAME: Perfluorododecanesulfonic acid +PRECURSORMZ: 698.9174451 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C20H2F38O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: CDKFKILTALCLJF-HNQUOIGGSA-N +FORMULA: C12HF25O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: CFCRODHVHXGTPC-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -1042.905 1000 +118.993 1000 +168.989 1000 +698.917 1000 -NAME: PFSA-H; C21H2F40O3S -PRECURSORMZ: 1092.901318425 +NAME: Perfluorotridecanesulfonic acid +PRECURSORMZ: 748.9142515 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C21H2F40O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: WEFGCGIBRMZCGT-HNQUOIGGSA-N +FORMULA: C13HF27O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: JMIXTHMPTMXARZ-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -1092.901 1000 +118.993 1000 +168.989 1000 +748.914 1000 -NAME: PFSA-H; C22H2F42O3S -PRECURSORMZ: 1142.898124865 +NAME: Perfluorotetradecanesulfonic acid +PRECURSORMZ: 798.911058 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C22H2F42O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: SZTIEEVHUBEVAS-HNQUOIGGSA-N +FORMULA: C14HF29O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: APTHHQMMNKGQCK-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -1142.898 1000 +118.993 1000 +168.989 1000 +798.911 1000 -NAME: PFSA-H; C23H2F44O3S -PRECURSORMZ: 1192.894931305 +NAME: Perfluoropentadecanesulfonic acid +PRECURSORMZ: 848.9078644 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C23H2F44O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: CMYYVCKMEUSNOY-HNQUOIGGSA-N +FORMULA: C15HF31O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: XEMFUSUHNOPSDA-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -1192.895 1000 +118.993 1000 +168.989 1000 +848.908 1000 -NAME: PFSA-H; C24H2F46O3S -PRECURSORMZ: 1242.891737745 +NAME: Perfluorohexadecanesulfonic acid +PRECURSORMZ: 898.9046709 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: C24H2F46O3S -SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)=C(F)C(F)(F)F -INCHIKEY: NEKNKKPWYVCBFX-HNQUOIGGSA-N +FORMULA: C16HF33O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: QFAIDPCBDQJRJD-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSA-H -Num Peaks: 11 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 +82.961 1000 +84.991 1000 98.956 1000 -130.993 1000 -142.993 1000 -192.989 1000 -242.986 1000 -292.983 1000 -342.98 1000 -422.937 1000 -442.943 1000 -1242.892 1000 - -NAME: PFSM-ammonio; [C9H20F3N2O6S2]+ -PRECURSORMZ: 372.064212509 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: [C9H20F3N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)F -INCHIKEY: MVRRACQBYKXBDC-UHFFFAOYSA-O -RETENTIONTIME: -CCS: -ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 5 -79.957 1000 -94.981 1000 +118.993 1000 168.989 1000 -182.049 1000 -372.064 1000 +898.905 1000 -NAME: PFSM-ammonio; [C10H20F5N2O6S2]+ -PRECURSORMZ: 422.061018949 +NAME: Perfluoroheptadecanesulfonic acid +PRECURSORMZ: 948.9014773 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C10H20F5N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)F -INCHIKEY: XQOQVKCBOSTYST-UHFFFAOYSA-O +FORMULA: C17HF35O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: WQKGMZXDKPCQCK-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 5 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 -94.981 1000 +82.961 1000 +84.991 1000 +98.956 1000 +118.993 1000 168.989 1000 -182.049 1000 -422.061 1000 +948.901 1000 -NAME: PFSM-ammonio; [C11H20F7N2O6S2]+ -PRECURSORMZ: 472.057825389 +NAME: Perfluorooctadecanesulfonic acid +PRECURSORMZ: 998.8982837 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C11H20F7N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MXUUQVSLPWLSPB-UHFFFAOYSA-O +FORMULA: C18HF37O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: RBCFKLHQNQUYFE-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 5 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 -94.981 1000 +82.961 1000 +84.991 1000 +98.956 1000 +118.993 1000 168.989 1000 -182.049 1000 -472.058 1000 +998.898 1000 -NAME: PFSM-ammonio; [C12H20F9N2O6S2]+ -PRECURSORMZ: 522.054631829 +NAME: Perfluorononadecanesulfonic acid +PRECURSORMZ: 1048.89509 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C12H20F9N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RFAWKHMSOKDKBP-UHFFFAOYSA-O +FORMULA: C19HF39O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: ACJWHIFZYFKOCK-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 -94.981 1000 +82.961 1000 +84.991 1000 +98.956 1000 +118.993 1000 168.989 1000 -182.049 1000 -483.042 1000 -522.055 1000 +1048.895 1000 -NAME: PFSM-ammonio; [C13H20F11N2O6S2]+ -PRECURSORMZ: 572.051438269 +NAME: Perfluoroeicosanesulfonic acid +PRECURSORMZ: 1098.891897 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C13H20F11N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: HAXGEHTWBBRFFW-UHFFFAOYSA-O +FORMULA: C20HF41O3S +SMILES: O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: SEGPROHAPJDDJW-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 +COMMENT: PFSA-perfluoroalkyl +Num Peaks: 7 79.957 1000 -94.981 1000 +82.961 1000 +84.991 1000 +98.956 1000 +118.993 1000 168.989 1000 -182.049 1000 -483.042 1000 -572.051 1000 +1098.892 1000 -NAME: PFSM-ammonio; [C14H20F13N2O6S2]+ -PRECURSORMZ: 622.048244709 +NAME: PFSM-carboxylic_acid; C4H6F3NO4S +PRECURSORMZ: 219.989688057 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C14H20F13N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: MEXQEENXUFLERY-UHFFFAOYSA-O +FORMULA: C4H6F3NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)F +INCHIKEY: YHAYRKGGBCCPEW-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -622.048 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 2 +218.986 1000 +219.99 1000 -NAME: PFSM-ammonio; [C15H20F15N2O6S2]+ -PRECURSORMZ: 672.045051149 +NAME: PFSM-carboxylic_acid; C5H6F5NO4S +PRECURSORMZ: 269.986494497 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C15H20F15N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: RGCDBPJRBNLCOC-UHFFFAOYSA-O +FORMULA: C5H6F5NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)F +INCHIKEY: FXKAFEFAPQFHKH-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -672.045 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 2 +218.986 1000 +269.986 1000 -NAME: PFSM-ammonio; [C16H20F17N2O6S2]+ -PRECURSORMZ: 722.041857589 +NAME: PFSM-carboxylic_acid; C6H6F7NO4S +PRECURSORMZ: 319.983300937 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C16H20F17N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: ZKDHLDZZGVKZIS-UHFFFAOYSA-O +FORMULA: C6H6F7NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: QXQNEIFHTSUFRH-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -722.042 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +319.983 1000 -NAME: PFSM-ammonio; [C17H20F19N2O6S2]+ -PRECURSORMZ: 772.038664029 +NAME: PFSM-carboxylic_acid; C7H6F9NO4S +PRECURSORMZ: 369.980107377 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C17H20F19N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: QSYMQOTXNVSRCF-UHFFFAOYSA-O +FORMULA: C7H6F9NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: SKGBGOQHXBAKKO-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -772.039 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +369.98 1000 -NAME: PFSM-ammonio; [C18H20F21N2O6S2]+ -PRECURSORMZ: 822.035470469 +NAME: PFSM-carboxylic_acid; C8H6F11NO4S +PRECURSORMZ: 419.976913817 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C18H20F21N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UHNXIHGQTDHBMC-UHFFFAOYSA-O +FORMULA: C8H6F11NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: PCJKVWPGABCQGW-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -822.035 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +419.977 1000 -NAME: PFSM-ammonio; [C19H20F23N2O6S2]+ -PRECURSORMZ: 872.032276909 +NAME: PFSM-carboxylic_acid; C9H6F13NO4S +PRECURSORMZ: 469.973720257 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C19H20F23N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KMPWPIDDCALGGQ-UHFFFAOYSA-O +FORMULA: C9H6F13NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: YGKAWLSSJSOXNM-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -872.032 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +469.974 1000 -NAME: PFSM-ammonio; [C20H20F25N2O6S2]+ -PRECURSORMZ: 922.029083349 +NAME: PFSM-carboxylic_acid; C10H6F15NO4S +PRECURSORMZ: 519.970526697 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C20H20F25N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: NVZJOAOTYVJILY-UHFFFAOYSA-O +FORMULA: C10H6F15NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: LPJOBWYEYHXLOK-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -922.029 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +519.971 1000 -NAME: PFSM-ammonio; [C21H20F27N2O6S2]+ -PRECURSORMZ: 972.025889789 +NAME: 2-(N-Methylperfluorooctanesulfonamido)acetic acid +PRECURSORMZ: 569.967333137 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C21H20F27N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: KFZUAXYGTAVGIZ-UHFFFAOYSA-O +FORMULA: C11H6F17NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: QNDHIRFIMVNHBN-UHFFFAOYSA-N RETENTIONTIME: -CCS: +CCS: 181.9545852 ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -972.026 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +569.967 1000 -NAME: PFSM-ammonio; [C22H20F29N2O6S2]+ -PRECURSORMZ: 1022.022696229 +NAME: PFSM-carboxylic_acid; C12H6F19NO4S +PRECURSORMZ: 619.964139577 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C22H20F29N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: SAJLEOUEPRWWNB-UHFFFAOYSA-O +FORMULA: C12H6F19NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: IWYNBPGKWRUYSA-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1022.023 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +619.964 1000 -NAME: PFSM-ammonio; [C23H20F31N2O6S2]+ -PRECURSORMZ: 1072.019502669 +NAME: PFSM-carboxylic_acid; C13H6F21NO4S +PRECURSORMZ: 669.960946017 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C23H20F31N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: FVQMNSJFMSZFOQ-UHFFFAOYSA-O +FORMULA: C13H6F21NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: YMUUIGFOSCRZFV-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1072.02 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +669.961 1000 -NAME: PFSM-ammonio; [C24H20F33N2O6S2]+ -PRECURSORMZ: 1122.016309109 +NAME: PFSM-carboxylic_acid; C14H6F23NO4S +PRECURSORMZ: 719.957752457 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C24H20F33N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: BDKOXCQTHPGNIN-UHFFFAOYSA-O +FORMULA: C14H6F23NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: YQVRFVXHDHXACO-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1122.016 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +719.958 1000 -NAME: PFSM-ammonio; [C25H20F35N2O6S2]+ -PRECURSORMZ: 1172.013115549 +NAME: PFSM-carboxylic_acid; C15H6F25NO4S +PRECURSORMZ: 769.954558897 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C25H20F35N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: CFAMKIMBWGUFNS-UHFFFAOYSA-O +FORMULA: C15H6F25NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: GGPKKKKGXGUWFV-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1172.013 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +769.955 1000 -NAME: PFSM-ammonio; [C26H20F37N2O6S2]+ -PRECURSORMZ: 1222.009921989 +NAME: PFSM-carboxylic_acid; C16H6F27NO4S +PRECURSORMZ: 819.951365337 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C26H20F37N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: AEHCRYARVCNTLQ-UHFFFAOYSA-O +FORMULA: C16H6F27NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: SWBSZXAYQAUPHJ-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1222.01 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +819.951 1000 -NAME: PFSM-ammonio; [C27H20F39N2O6S2]+ -PRECURSORMZ: 1272.006728429 +NAME: PFSM-carboxylic_acid; C17H6F29NO4S +PRECURSORMZ: 869.948171777 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C27H20F39N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: LOLUWCUOVZEFDY-UHFFFAOYSA-O +FORMULA: C17H6F29NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: GWQYTIZLVIIZLR-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1272.007 1000 +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +869.948 1000 -NAME: PFSM-ammonio; [C28H20F41N2O6S2]+ -PRECURSORMZ: 1322.003534869 +NAME: PFSM-carboxylic_acid; C18H6F31NO4S +PRECURSORMZ: 919.944978217 PRECURSORTYPE: [M-H]- IONMODE: Negative -FORMULA: [C28H20F41N2O6S2]+ -SMILES: O=S(=O)(O)CC(O)C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: UFPFIPYPLAUZQV-UHFFFAOYSA-O +FORMULA: C18H6F31NO4S +SMILES: O=C(O)CN(C)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F +INCHIKEY: RYVCEXFTPGIZMK-UHFFFAOYSA-N RETENTIONTIME: CCS: ONTOLOGY: PFSA -COMMENT: PFSM-ammonio -Num Peaks: 6 -79.957 1000 -94.981 1000 -168.989 1000 -182.049 1000 -483.042 1000 -1322.004 1000 - +COMMENT: PFSM-carboxylic_acid +Num Peaks: 4 +218.986 1000 +282.948 1000 +311.975 1000 +919.945 1000 \ No newline at end of file diff --git a/tests/data/msp/MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp b/tests/data/msp/MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp index 8f3ef33..678bb9b 100644 --- a/tests/data/msp/MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp +++ b/tests/data/msp/MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp @@ -1336,7 +1336,7 @@ FORMULA: C44H64O24 Ontology: Diterpenoids INCHIKEY: SEBIKDIMAPSUBY-RTJKDTQDSA-N SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C -RETENTIONTIME: +RETENTIONTIME: -1 CCS: 308.6278 IONMODE: Negative COLLISIONENERGY: 45HCD @@ -1487,811673 +1487,4 @@ Num Peaks: 10 321.11072 60 323.1265 390 324.12964 70 -325.18399 1000 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051330566406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: Purine nucleosides -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.06168 1000 -149.06509 60 -281.24838 140 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051330566406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: Purine nucleosides -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.06169 1000 -149.06509 60 -281.24838 100 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051330566406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: Purine nucleosides -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -107.03503 70 -148.06168 1000 -149.06505 60 - -NAME: juglone -PRECURSORMZ: 173.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C10H6O3 -Ontology: Naphthoquinones -INCHIKEY: KQPYUDDGWXQXHS-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=2C(O)=CC=CC12 -RETENTIONTIME: -CCS: 132.7347299 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01245 100 -78.98459 130 -79.95602 80 -89.02306 60 -97.06451 80 -111.08019 130 -112.00269 70 -127.07523 200 -127.11156 130 -139.99774 50 -143.89772 60 -145.02829 60 -147.00763 70 -154.9463 210 -170.97813 250 -171.06535 60 -171.10167 1000 -171.13808 240 -171.97346 150 -172.00635 140 -172.02408 100 -172.10489 200 -172.90781 60 -172.95717 130 -172.974 170 -173.02341 510 -173.08087 170 -173.11725 180 -173.90857 110 -174.01862 50 -174.03091 60 -174.90729 70 -175.00266 230 -175.03902 500 - -NAME: juglone -PRECURSORMZ: 173.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C10H6O3 -Ontology: Naphthoquinones -INCHIKEY: KQPYUDDGWXQXHS-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=2C(O)=CC=CC12 -RETENTIONTIME: -CCS: 132.7347299 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -59.01245 170 -78.98457 280 -79.95601 200 -89.02306 80 -91.0176 50 -93.99547 60 -97.02814 60 -97.06451 140 -111.0802 230 -112.00269 100 -112.99791 50 -115.91941 60 -116.9272 70 -119.01255 80 -127.07523 280 -127.11156 230 -129.0909 90 -130.95422 80 -131.049 140 -139.99771 50 -142.89708 90 -143.89774 160 -144.89658 100 -145.02832 170 -147.00764 160 -153.99574 90 -154.94627 340 -170.97813 300 -171.01122 70 -171.10165 1000 -171.13806 260 -171.97348 200 -171.98146 60 -172.00638 180 -172.02394 90 -172.10492 200 -172.14142 50 -172.90776 70 -172.95726 170 -172.97404 190 -173.02341 720 -173.08089 160 -173.11723 190 -173.9086 120 -174.01991 70 -174.03114 90 -174.90736 80 -175.00267 290 -175.03905 740 - -NAME: juglone -PRECURSORMZ: 173.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C10H6O3 -Ontology: Naphthoquinones -INCHIKEY: KQPYUDDGWXQXHS-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=2C(O)=CC=CC12 -RETENTIONTIME: -CCS: 132.7347299 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 84 -57.03321 110 -59.01247 330 -61.98699 60 -63.96108 180 -68.99683 110 -69.0332 60 -71.01248 80 -71.04891 70 -72.99175 50 -73.02814 70 -76.96888 130 -78.98457 690 -79.95601 550 -80.96383 50 -80.98034 110 -83.01247 80 -83.04887 110 -85.02816 70 -89.02305 150 -91.01759 290 -93.00024 150 -93.99548 180 -94.97943 60 -97.00301 50 -97.02813 90 -97.06454 180 -99.00748 70 -99.08014 60 -99.92442 80 -109.06454 50 -111.0075 50 -111.08026 390 -112.00267 150 -112.99796 70 -114.92298 50 -115.91946 160 -116.92725 150 -119.01256 240 -125.09598 70 -127.07524 300 -127.11159 330 -128.07854 60 -129.09091 150 -130.95424 120 -131.04903 390 -131.08134 60 -139.99782 60 -142.89705 250 -143.8978 410 -144.89667 280 -145.02835 740 -146.0238 70 -146.03133 60 -147.00766 290 -147.04401 50 -153.99577 230 -154.94633 650 -155.88594 60 -155.94588 70 -155.95456 100 -157.95038 50 -170.97821 250 -171.01112 110 -171.01915 60 -171.10167 640 -171.13812 190 -171.9734 210 -171.98128 50 -172.00632 180 -172.02293 50 -172.10497 130 -172.90781 60 -172.95717 230 -172.97403 180 -173.02339 1000 -173.08093 80 -173.11728 160 -173.90855 90 -174.0191 70 -174.03239 150 -174.90749 70 -174.93295 60 -175.00273 220 -175.03909 990 - -NAME: maltotriose -PRECURSORMZ: 503.1617736816406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01246 260 -71.01247 290 -73.02815 670 -83.0125 130 -89.02307 390 -97.02814 430 -101.02307 960 -113.02312 170 -115.03881 120 -119.03374 180 -125.02322 70 -143.03384 230 -161.04446 1000 -162.0479 60 -179.05513 450 -221.06602 480 -263.07703 60 -383.11917 360 -384.12265 50 - -NAME: maltotriose -PRECURSORMZ: 503.1617736816406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01246 590 -71.01247 680 -73.02814 960 -81.0332 60 -83.01247 150 -85.02813 60 -87.0074 60 -89.02306 610 -97.02814 500 -101.02306 1000 -113.02316 280 -115.03883 100 -119.03372 240 -125.02322 80 -143.03383 120 -161.04451 230 -179.05511 140 -221.06599 590 -383.1188 80 - -NAME: maltotriose -PRECURSORMZ: 503.1617736816406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01246 940 -69.03323 70 -71.01247 900 -73.02814 1000 -81.03323 50 -83.0125 190 -85.02812 140 -87.00744 100 -89.02307 560 -95.0125 60 -97.02813 470 -101.02306 760 -113.02314 300 -119.03372 160 -125.02324 50 -221.06602 330 - -NAME: Phloretin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: VGEREEWJJVICBM-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 163.9442143 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04907 120 -123.04398 200 -125.02327 80 -167.03407 1000 -168.03748 80 -273.07703 170 - -NAME: Phloretin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: VGEREEWJJVICBM-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 163.9442143 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -81.03327 300 -83.01252 70 -93.03333 60 -119.04907 400 -123.04398 670 -125.02326 200 -151.00267 60 -167.03401 1000 -168.03741 80 -179.03413 50 -189.05501 60 - -NAME: Phloretin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: VGEREEWJJVICBM-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 163.9442143 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03322 80 -65.00194 100 -81.03328 1000 -83.01254 280 -93.0333 90 -107.01264 70 -119.04906 510 -123.04398 540 -125.02325 140 -151.00272 110 -167.03406 130 -189.05504 100 - -NAME: L-kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-QMMMGPOBSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -72.00774 120 -128.04935 170 -131.03645 60 -144.04431 460 -146.05997 870 -147.06334 90 -172.03938 120 -190.05006 1000 -191.05357 110 - -NAME: L-kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-QMMMGPOBSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -72.00774 140 -118.06496 150 -128.04933 330 -131.03642 150 -144.04431 1000 -145.04765 100 -146.05997 660 -147.06329 70 -172.03944 80 -190.05006 260 - -NAME: L-kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-QMMMGPOBSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.00774 90 -118.06497 180 -128.04935 210 -131.03645 150 -144.04431 1000 -145.04767 90 -146.05994 200 - -NAME: Tadalafil -PRECURSORMZ: 388.1302795410156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H19N3O4 -Ontology: Beta carbolines -INCHIKEY: WOXKDUGGOYFFRN-IIBYNOLFSA-N -SMILES: O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 -RETENTIONTIME: -CCS: 206.8616357 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -262.08728 1000 -263.09073 180 -388.13013 170 - -NAME: Tadalafil -PRECURSORMZ: 388.1302795410156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H19N3O4 -Ontology: Beta carbolines -INCHIKEY: WOXKDUGGOYFFRN-IIBYNOLFSA-N -SMILES: O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 -RETENTIONTIME: -CCS: 206.8616357 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -232.07643 290 -233.08427 310 -234.09221 380 -235.09563 60 -260.07162 60 -262.08719 1000 -263.09082 170 - -NAME: Tadalafil -PRECURSORMZ: 388.1302795410156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H19N3O4 -Ontology: Beta carbolines -INCHIKEY: WOXKDUGGOYFFRN-IIBYNOLFSA-N -SMILES: O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 -RETENTIONTIME: -CCS: 206.8616357 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -216.08144 50 -219.06831 70 -231.06853 50 -232.07642 1000 -233.08424 640 -234.09222 600 -235.09561 90 -244.07649 70 -260.0715 140 -261.07892 70 -262.08719 350 -263.09079 60 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04013 1000 -286.04373 160 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04037 1000 -286.0437 160 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.02829 260 -149.02328 80 -151.00258 240 -175.03911 120 -199.03928 90 -217.05009 70 -285.04019 1000 -286.04382 170 - -NAME: Xanthotoxin -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01246 390 -61.98698 410 -64.96887 50 -94.97948 140 -96.95877 320 -100.93226 130 -115.9194 200 -130.94295 250 -148.11205 60 -149.11534 70 -153.12733 120 -170.88654 90 -174.99156 190 -181.9908 130 -197.11752 240 -199.85031 70 -213.01192 50 -213.07794 960 -213.14899 90 -213.18536 130 -213.96313 60 -214.0174 210 -214.0701 750 -214.08018 120 -214.14421 1000 -215.00983 130 -215.07312 80 -215.09183 70 -215.12842 180 -215.14767 120 -215.16478 60 -216.0056 380 -217.00244 250 -217.01335 60 - -NAME: Xanthotoxin -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -59.01246 1000 -61.98699 910 -63.96108 130 -64.9689 270 -65.95688 70 -66.96471 210 -78.98457 60 -79.95599 80 -92.04921 110 -94.97948 300 -96.95876 630 -96.97523 60 -99.92443 70 -100.93228 330 -115.91945 630 -116.92721 70 -130.94295 240 -134.00577 50 -142.99629 50 -146.09636 90 -147.0997 110 -148.11201 180 -149.1154 200 -153.12741 540 -154.1308 60 -170.88644 150 -171.10176 50 -174.99146 340 -181.9908 340 -184.8857 50 -188.01057 200 -196.13351 70 -197.11743 640 -198.12091 80 -199.85028 140 -201.00594 60 -213.01187 50 -213.07793 990 -213.14911 90 -213.18524 140 -213.96306 70 -214.01755 130 -214.06995 820 -214.07976 120 -214.14407 790 -215.00984 210 -215.0728 80 -215.12827 310 -215.14682 90 -215.16452 60 -216.00543 480 -217.00223 50 -217.01369 80 - -NAME: Xanthotoxin -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -57.0332 70 -59.01246 1000 -61.98698 950 -63.96108 270 -64.96891 370 -65.95687 160 -66.96471 310 -78.98458 60 -79.95602 140 -92.04919 140 -93.05257 70 -94.97952 300 -96.95876 600 -96.97527 60 -99.92445 130 -100.93232 380 -115.91945 780 -116.91974 60 -116.92724 100 -130.94293 80 -132.02045 60 -134.00578 100 -136.04256 50 -138.03836 70 -141.00041 80 -142.00398 100 -142.99614 130 -146.09633 130 -147.09967 140 -148.11198 130 -149.11534 140 -153.12735 530 -154.13072 60 -158.00719 60 -170.88647 70 -174.99153 210 -181.99081 230 -188.01067 270 -196.13365 60 -197.11761 400 -199.8503 100 -201.00613 50 -213.07796 360 -214.06995 300 -214.14404 190 -215.00952 210 -215.12827 170 -216.00531 170 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.3317 1000 -470.33548 310 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.33176 1000 -470.33551 300 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -425.34229 370 -426.34598 100 -469.33176 1000 -470.33551 300 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.03906 1000 -176.04248 100 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.03908 1000 -176.0425 100 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -131.04903 70 -133.02827 60 -175.03903 1000 -176.04236 100 - -NAME: Hydrocortisone -PRECURSORMZ: 361.2019958496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 850 -61.98704 70 -125.05966 310 -137.05972 230 -189.09134 280 -255.23305 60 -282.12634 350 -283.12976 70 -283.26453 100 -297.14975 1000 -298.15317 210 -301.18112 140 -313.18112 80 -315.16055 240 -316.16373 50 -329.17584 110 -331.19171 660 -332.19504 140 -339.2001 100 -343.19168 180 -347.1868 60 -363.18182 120 - -NAME: Hydrocortisone -PRECURSORMZ: 361.2019958496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 900 -61.98703 80 -107.04902 50 -109.06466 70 -123.04403 50 -123.08037 90 -125.05966 570 -137.05972 230 -189.09137 280 -282.12631 1000 -283.1297 200 -283.26437 60 -297.14978 840 -298.1532 180 -301.18106 110 -313.18109 60 -315.16064 70 -331.19171 90 -339.20007 60 - -NAME: Hydrocortisone -PRECURSORMZ: 361.2019958496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 1000 -61.98704 110 -79.05402 150 -79.95606 50 -95.04897 80 -96.95882 90 -97.06461 150 -107.04906 260 -109.06467 100 -121.06477 50 -123.04404 70 -123.08039 260 -125.05966 500 -135.08046 140 -137.05977 80 -173.06003 90 -174.06822 70 -183.01135 160 -189.0914 100 -282.12634 560 -283.12961 110 -297.14984 100 - -NAME: 6-Aminopenicillanic acid -PRECURSORMZ: 215.0496063232422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12N2O3S -Ontology: Dipeptides -INCHIKEY: NGHVIOIJCVXTGV-ALEPSDHESA-N -SMILES: O=C(O)C1N2C(=O)C(N)C2SC1(C)C -RETENTIONTIME: -CCS: 145.2543787 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -71.99003 70 -74.0057 1000 -186.05867 90 -223.02798 100 - -NAME: 6-Aminopenicillanic acid -PRECURSORMZ: 215.0496063232422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12N2O3S -Ontology: Dipeptides -INCHIKEY: NGHVIOIJCVXTGV-ALEPSDHESA-N -SMILES: O=C(O)C1N2C(=O)C(N)C2SC1(C)C -RETENTIONTIME: -CCS: 145.2543787 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -71.99002 110 -74.00571 1000 -186.05872 50 -223.02795 100 - -NAME: 6-Aminopenicillanic acid -PRECURSORMZ: 215.0496063232422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12N2O3S -Ontology: Dipeptides -INCHIKEY: NGHVIOIJCVXTGV-ALEPSDHESA-N -SMILES: O=C(O)C1N2C(=O)C(N)C2SC1(C)C -RETENTIONTIME: -CCS: 145.2543787 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -71.99003 240 -74.00571 1000 -223.02812 70 - -NAME: Progesterone -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 186.9717785 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01251 410 -61.98704 140 -74.98947 50 -91.02081 490 -96.95883 220 -141.0159 90 -253.21739 90 -255.23305 260 -293.17953 230 -297.15305 130 -309.17392 50 -311.16895 480 -311.2959 80 -312.17239 90 -325.18448 1000 -326.18784 210 - -NAME: Progesterone -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 186.9717785 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01251 580 -61.98704 170 -74.98947 120 -79.95605 50 -91.02081 460 -93.00005 60 -96.95883 640 -115.91955 60 -149.00851 50 -183.01138 350 -197.02716 130 -221.15439 60 -253.21745 60 -255.233 210 -293.17963 80 -297.15305 100 -311.16895 420 -312.17215 90 -325.18448 1000 -326.18774 200 - -NAME: Progesterone -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: RJKFOVLPORLFTN-LEKSSAKUSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 186.9717785 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0125 420 -61.98704 140 -74.98947 210 -79.95605 130 -91.02081 140 -93.00005 130 -96.95883 600 -183.01135 1000 -184.01425 60 -197.02721 440 -325.18451 70 - -NAME: Carbmazepine -PRECURSORMZ: 235.0877075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O -Ontology: Dibenzazepines -INCHIKEY: FFGPTBGBLSHEPO-UHFFFAOYSA-N -SMILES: N=C(O)N1C=2C=CC=CC2C=CC=3C=CC=CC31 -RETENTIONTIME: -CCS: 156.1087318 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01251 170 -61.98704 190 -91.02082 70 -115.91953 90 -212.07458 110 -223.02789 1000 -224.02782 170 -225.02448 100 -227.20129 50 -229.18057 70 -242.17604 60 -253.21733 90 -255.23303 410 -256.23642 70 - -NAME: Carbmazepine -PRECURSORMZ: 235.0877075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O -Ontology: Dibenzazepines -INCHIKEY: FFGPTBGBLSHEPO-UHFFFAOYSA-N -SMILES: N=C(O)N1C=2C=CC=CC2C=CC=3C=CC=CC31 -RETENTIONTIME: -CCS: 156.1087318 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 210 -61.98704 250 -63.96112 50 -64.96894 60 -74.98946 100 -91.02084 110 -99.92454 80 -115.91956 140 -149.00856 50 -223.02794 1000 -224.02785 180 -225.02426 100 -255.23305 230 - -NAME: Carbmazepine -PRECURSORMZ: 235.0877075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O -Ontology: Dibenzazepines -INCHIKEY: FFGPTBGBLSHEPO-UHFFFAOYSA-N -SMILES: N=C(O)N1C=2C=CC=CC2C=CC=3C=CC=CC31 -RETENTIONTIME: -CCS: 156.1087318 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01252 460 -59.96599 50 -61.98705 710 -63.96114 250 -64.96896 150 -74.98948 1000 -79.95605 160 -91.02083 220 -92.04926 50 -93.00006 490 -99.92458 340 -100.93241 80 -115.91958 370 -116.92735 80 -141.0006 110 -149.00859 650 -150.98785 60 -206.99655 210 -208.97552 60 -223.02805 780 -224.02763 130 -225.02435 80 - -NAME: abscisic acid -PRECURSORMZ: 263.12890625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01252 180 -97.02821 90 -109.02824 70 -111.04391 110 -113.05965 90 -123.08039 80 -125.05969 210 -136.05196 130 -138.06763 170 -139.07545 320 -148.05196 60 -151.07547 670 -152.047 70 -152.08359 310 -153.09175 100 -161.09634 60 -163.07555 200 -201.12796 410 -202.13129 60 -203.10725 60 -204.11508 800 -205.11836 110 -219.13855 1000 -220.142 150 -223.02795 320 -224.02779 60 -255.23309 100 -283.26422 130 - -NAME: abscisic acid -PRECURSORMZ: 263.12890625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01252 250 -91.0208 70 -97.02828 90 -109.02822 100 -109.06464 50 -111.04401 80 -113.05977 60 -119.08554 80 -122.03616 100 -123.08041 70 -125.05969 280 -135.08051 60 -136.0519 240 -137.05988 100 -138.06764 390 -139.07559 280 -148.05196 150 -151.07547 550 -152.04704 60 -152.08366 230 -153.09174 70 -159.117 80 -161.09631 60 -163.0755 210 -186.10435 70 -189.09145 60 -201.12785 330 -203.10721 270 -204.11505 1000 -205.1185 140 -219.13869 570 -220.14211 80 -223.02792 440 -224.02794 90 -283.26422 80 - -NAME: abscisic acid -PRECURSORMZ: 263.12890625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03322 50 -59.0125 270 -74.98947 380 -79.05402 70 -83.04887 70 -91.02074 90 -93.00006 190 -96.95889 90 -109.02811 110 -109.0646 70 -119.08541 160 -121.06463 60 -122.03619 680 -125.05968 340 -135.08049 60 -136.05191 480 -137.06 170 -138.06763 270 -139.07555 210 -148.05199 250 -149.00861 190 -149.05988 90 -151.0755 310 -152.08348 120 -161.09637 70 -163.07552 120 -171.08063 80 -185.09625 110 -188.08342 150 -189.09154 360 -201.1277 70 -203.10716 1000 -204.11496 240 -206.99693 80 -219.13841 50 -223.02794 160 - -NAME: DL-4-Hydroxy-3-methoxymandelic acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Methoxyphenols -INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.8955774 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -137.0233 1000 -138.02655 80 -197.04497 100 - -NAME: DL-4-Hydroxy-3-methoxymandelic acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Methoxyphenols -INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.8955774 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.02328 1000 -138.02658 80 - -NAME: DL-4-Hydroxy-3-methoxymandelic acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Methoxyphenols -INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.8955774 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.02333 1000 -138.02669 80 - -NAME: Hydroxyprogesterone -PRECURSORMZ: 329.2121887207031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O3 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: DBPWSSGDRRHUNT-CEGNMAFCSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 -RETENTIONTIME: -CCS: 188.8351677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01255 160 -61.98706 110 -91.02081 190 -183.01135 50 -255.23297 170 -285.18622 170 -311.16882 560 -312.1723 110 -325.18433 1000 -326.18768 200 -339.19998 300 -340.20325 60 - -NAME: Hydroxyprogesterone -PRECURSORMZ: 329.2121887207031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O3 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: DBPWSSGDRRHUNT-CEGNMAFCSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 -RETENTIONTIME: -CCS: 188.8351677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01253 250 -61.98703 160 -74.98946 70 -91.02081 230 -96.95882 100 -183.01135 650 -184.01962 60 -197.02719 200 -198.03549 50 -255.23296 150 -285.18619 200 -311.16888 500 -312.1723 90 -325.18439 1000 -326.18777 200 -339.20004 340 -340.20312 70 - -NAME: Hydroxyprogesterone -PRECURSORMZ: 329.2121887207031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O3 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: DBPWSSGDRRHUNT-CEGNMAFCSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 -RETENTIONTIME: -CCS: 188.8351677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01251 120 -61.98703 90 -74.98946 80 -79.95603 70 -96.95882 70 -183.01134 1000 -184.0146 70 -197.02718 350 - -NAME: gibberellic acid -PRECURSORMZ: 345.1343994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.0489 250 -73.02818 60 -83.04893 180 -143.08556 1000 -144.08891 120 -161.09624 70 -221.13307 420 -222.13643 80 -227.10742 190 -239.14395 190 -257.15475 70 -271.09766 70 -301.14474 60 -345.13434 110 - -NAME: gibberellic acid -PRECURSORMZ: 345.1343994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.0489 200 -73.02817 50 -83.04892 120 -143.08553 1000 -144.08887 120 -221.1331 360 -222.13664 60 -227.10741 210 - -NAME: gibberellic acid -PRECURSORMZ: 345.1343994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.0489 100 -83.04893 80 -143.08549 1000 -144.08884 120 -221.13319 140 -227.10739 80 - -NAME: Trehalose -PRECURSORMZ: 341.10888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 1000 -71.01254 600 -85.02822 60 -89.02312 700 -101.02314 450 -113.02318 260 -119.03381 250 -325.18445 320 -326.18781 70 -339.20001 80 - -NAME: Trehalose -PRECURSORMZ: 341.10888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 1000 -71.01254 550 -85.0282 80 -89.02312 340 -101.02317 250 -113.02325 150 -119.03382 80 -183.01131 70 -325.18423 190 -339.19983 50 - -NAME: Trehalose -PRECURSORMZ: 341.10888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 1000 -71.01254 440 -85.02822 100 -89.02312 70 -96.95884 60 -101.02315 50 -183.01138 260 -197.02719 150 - -NAME: (+/-)-Synephrine -PRECURSORMZ: 166.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: YRCWQPVGYLYSOX-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C(O)CNC -RETENTIONTIME: -CCS: 138.0782177 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98702 190 -93.03329 160 -106.0412 200 -127.11172 60 -133.0522 160 -136.01547 60 -148.07573 1000 -149.00854 390 -149.07907 100 -165.03993 70 -173.11739 160 - -NAME: (+/-)-Synephrine -PRECURSORMZ: 166.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: YRCWQPVGYLYSOX-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C(O)CNC -RETENTIONTIME: -CCS: 138.0782177 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98703 390 -74.98945 80 -93.03328 350 -106.04119 470 -108.02042 90 -121.02836 70 -123.04401 50 -127.11172 170 -133.05217 360 -136.01543 110 -146.06007 70 -148.07571 1000 -149.00853 790 -149.07906 100 -150.00728 70 -151.0054 50 -173.11742 150 - -NAME: (+/-)-Synephrine -PRECURSORMZ: 166.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: YRCWQPVGYLYSOX-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C(O)CNC -RETENTIONTIME: -CCS: 138.0782177 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -61.98702 750 -63.96112 60 -74.98945 400 -89.02309 50 -91.02076 130 -93.00005 170 -93.03329 480 -99.92446 80 -106.0412 510 -107.04896 80 -108.02042 150 -115.91956 100 -116.92733 80 -121.0284 80 -123.04401 70 -127.11173 210 -133.05217 440 -136.01544 80 -146.06009 60 -148.07571 280 -149.00853 1000 -150.00746 70 -151.00536 80 - -NAME: Cortodoxone -PRECURSORMZ: 345.2070922851562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -283.17029 50 -285.18607 120 -299.16516 210 -313.18109 210 -315.19669 1000 -316.19986 220 -325.18405 80 -327.19656 170 -347.1864 60 - -NAME: Cortodoxone -PRECURSORMZ: 345.2070922851562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0125 70 -61.98702 60 -283.17038 120 -285.18597 200 -299.16531 1000 -300.16855 200 -313.18085 170 -315.19659 650 -316.19968 140 -325.1843 80 -327.19684 90 - -NAME: Cortodoxone -PRECURSORMZ: 345.2070922851562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01251 110 -61.98703 110 -96.95883 60 -123.08035 200 -135.08044 100 -183.01138 210 -197.02727 90 -269.15488 70 -271.17062 120 -281.15482 130 -283.17062 110 -285.18634 120 -297.14972 150 -299.16534 1000 -300.16864 210 - -NAME: taxifolin -PRECURSORMZ: 303.0509948730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -125.02332 1000 -126.02663 60 -149.02342 60 -151.0027 150 -151.03912 80 -152.01091 50 -153.01845 120 -175.03925 240 -177.01854 130 -178.99782 120 -199.03951 130 -217.05025 160 -241.05055 110 -259.06122 70 -283.26443 60 -285.0405 260 -311.16895 80 -325.18454 80 - -NAME: taxifolin -PRECURSORMZ: 303.0509948730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03322 90 -83.01256 70 -125.02328 1000 -126.0266 70 -149.02344 60 -151.00276 160 -151.03915 100 -152.01096 80 -153.01854 100 -175.0392 190 -177.01854 70 -189.05496 60 -199.03946 140 -217.05023 110 -241.05063 50 -311.16888 60 -325.18442 60 - -NAME: taxifolin -PRECURSORMZ: 303.0509948730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03325 690 -63.02266 70 -65.00198 190 -83.01257 250 -93.03326 60 -107.01263 130 -109.02834 70 -121.02842 80 -123.04403 220 -124.01548 90 -125.02332 1000 -126.0267 70 -139.03908 60 -145.02856 50 -147.04417 90 -149.02341 80 -150.03131 210 -151.00269 160 -151.0394 110 -152.01074 70 -171.04443 70 -174.03146 120 -175.03938 190 -183.0114 320 -199.03954 90 -201.01875 80 - -NAME: arachidic acid -PRECURSORMZ: 311.2955932617188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O2 -Ontology: Long-chain fatty acids -INCHIKEY: VKOBVWXKNCXXDE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 186.1084862 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -311.29562 1000 -312.2991 220 - -NAME: arachidic acid -PRECURSORMZ: 311.2955932617188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O2 -Ontology: Long-chain fatty acids -INCHIKEY: VKOBVWXKNCXXDE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 186.1084862 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -311.29565 1000 -312.29913 220 -325.18423 60 - -NAME: arachidic acid -PRECURSORMZ: 311.2955932617188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O2 -Ontology: Long-chain fatty acids -INCHIKEY: VKOBVWXKNCXXDE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 186.1084862 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -74.98949 120 -183.01129 1000 -197.02722 90 - -NAME: abietic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.20166 130 -301.21729 1000 -302.22079 220 -311.29562 70 -315.19681 110 -317.21222 100 - -NAME: abietic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.20166 120 -301.21735 1000 -302.22079 220 -315.19681 90 -317.21228 80 - -NAME: abietic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 70 -74.98943 200 -79.95605 50 -91.0208 170 -93.00004 80 -96.95882 630 -183.01131 1000 -197.02727 340 -299.202 60 -301.21741 800 -302.22098 120 -325.18472 50 - -NAME: valeramide -PRECURSORMZ: 100.07678985595702 -PRECURSORTYPE: [M-H]- -FORMULA: C5H11NO -Ontology: Fatty amides -INCHIKEY: IPWFJLQDVFKJDU-UHFFFAOYSA-N -SMILES: N=C(O)CCCC -RETENTIONTIME: -CCS: 127.4425148 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -98.94777 70 -99.92451 470 -100.93231 1000 -101.93243 50 -115.91945 840 - -NAME: valeramide -PRECURSORMZ: 100.07678985595702 -PRECURSORTYPE: [M-H]- -FORMULA: C5H11NO -Ontology: Fatty amides -INCHIKEY: IPWFJLQDVFKJDU-UHFFFAOYSA-N -SMILES: N=C(O)CCCC -RETENTIONTIME: -CCS: 127.4425148 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -98.94776 70 -99.92448 470 -100.9323 1000 -101.93239 50 -115.91946 780 - -NAME: valeramide -PRECURSORMZ: 100.07678985595702 -PRECURSORTYPE: [M-H]- -FORMULA: C5H11NO -Ontology: Fatty amides -INCHIKEY: IPWFJLQDVFKJDU-UHFFFAOYSA-N -SMILES: N=C(O)CCCC -RETENTIONTIME: -CCS: 127.4425148 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -98.94776 80 -99.92448 480 -100.9323 1000 -101.9324 60 -115.91946 810 - -NAME: 1,4-Cyclohexanedione -PRECURSORMZ: 111.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O2 -Ontology: Cyclic ketones -INCHIKEY: DCZFGQYXRKMVFG-UHFFFAOYSA-N -SMILES: O=C1CCC(=O)CC1 -RETENTIONTIME: -CCS: 123.1771744 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -99.92457 110 -100.93239 180 -113.92507 50 -115.91953 1000 -116.91972 120 -116.92719 80 - -NAME: 1,4-Cyclohexanedione -PRECURSORMZ: 111.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O2 -Ontology: Cyclic ketones -INCHIKEY: DCZFGQYXRKMVFG-UHFFFAOYSA-N -SMILES: O=C1CCC(=O)CC1 -RETENTIONTIME: -CCS: 123.1771744 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -99.92451 110 -100.93234 180 -113.92505 50 -115.91949 1000 -116.91972 120 -116.92714 80 - -NAME: 1,4-Cyclohexanedione -PRECURSORMZ: 111.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O2 -Ontology: Cyclic ketones -INCHIKEY: DCZFGQYXRKMVFG-UHFFFAOYSA-N -SMILES: O=C1CCC(=O)CC1 -RETENTIONTIME: -CCS: 123.1771744 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -99.92455 430 -100.93236 190 -113.92505 50 -115.91953 1000 -116.91973 110 -116.92716 70 - -NAME: 5-Methoxytryptamine -PRECURSORMZ: 189.1033020019531 -PRECURSORTYPE: [M-H]- -FORMULA: C11H14N2O -Ontology: Tryptamines and derivatives -INCHIKEY: JTEJPPKMYBDEMY-UHFFFAOYSA-N -SMILES: O(C=1C=CC=2NC=C(C2C1)CCN)C -RETENTIONTIME: -CCS: 145.6714556 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.0125 60 -61.98702 200 -64.96891 50 -74.98943 70 -99.92449 130 -115.91947 80 -116.92735 100 -125.09599 70 -127.11171 120 -148.11214 60 -149.00854 1000 -150.00732 90 -151.00545 70 -159.03163 210 -160.84111 140 -162.83818 130 -165.03996 100 -173.11739 200 -174.07892 160 -184.02702 150 -187.02673 60 -195.81024 60 -197.80721 70 -199.16965 50 -200.85831 50 -207.01157 70 -212.07452 480 - -NAME: 5-Methoxytryptamine -PRECURSORMZ: 189.1033020019531 -PRECURSORTYPE: [M-H]- -FORMULA: C11H14N2O -Ontology: Tryptamines and derivatives -INCHIKEY: JTEJPPKMYBDEMY-UHFFFAOYSA-N -SMILES: O(C=1C=CC=2NC=C(C2C1)CCN)C -RETENTIONTIME: -CCS: 145.6714556 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.0125 60 -61.98702 210 -64.96893 90 -74.98944 130 -91.02078 80 -93.00003 50 -99.92451 200 -115.91951 90 -116.92734 100 -125.09602 50 -127.1117 150 -144.0444 100 -148.11214 60 -149.00851 1000 -150.00745 90 -151.00537 70 -159.03157 230 -160.84106 180 -162.83812 160 -164.83517 50 -173.11742 70 -174.07892 120 -184.02702 160 -207.01164 60 -212.07452 230 - -NAME: 5-Methoxytryptamine -PRECURSORMZ: 189.1033020019531 -PRECURSORTYPE: [M-H]- -FORMULA: C11H14N2O -Ontology: Tryptamines and derivatives -INCHIKEY: JTEJPPKMYBDEMY-UHFFFAOYSA-N -SMILES: O(C=1C=CC=2NC=C(C2C1)CCN)C -RETENTIONTIME: -CCS: 145.6714556 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01251 130 -61.98702 450 -63.96109 240 -64.96893 240 -74.98945 670 -79.95606 170 -91.02078 180 -92.04926 70 -93.00005 330 -93.03328 60 -94.97949 80 -99.9245 620 -100.92464 70 -110.95673 50 -115.91946 180 -116.92735 180 -122.02353 50 -127.11172 90 -131.03658 90 -141.00047 190 -143.04919 80 -144.04445 430 -149.00854 1000 -150.00735 90 -150.98775 70 -151.00546 70 -157.01591 50 -159.03163 340 -160.84109 300 -162.83818 280 -164.83528 80 -174.07899 50 -184.02707 220 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673065185547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: Pyrimidine 2'-deoxyribonucleosides -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 200 -66.03356 140 -91.02078 50 -94.02851 870 -112.03915 60 -136.03915 150 -184.0607 1000 -185.0641 90 -212.07454 150 -223.02785 780 -224.02774 130 -225.02417 80 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673065185547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: Pyrimidine 2'-deoxyribonucleosides -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 190 -64.96891 60 -66.03357 290 -91.02077 50 -94.02853 1000 -95.03192 60 -136.03905 140 -184.06068 270 -223.02794 560 -224.02779 90 -225.02438 60 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673065185547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: Pyrimidine 2'-deoxyribonucleosides -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 320 -63.96107 140 -64.96891 100 -66.03357 930 -74.98943 430 -91.02077 110 -93.00003 200 -94.02853 1000 -95.03184 60 -108.04425 150 -136.03912 120 -141.0004 90 -149.00854 270 -206.99632 90 -223.02803 450 -224.02786 70 - -NAME: 2'-deoxyadenosine -PRECURSORMZ: 250.0946044921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 2'-deoxyribonucleosides -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 290 -91.02081 70 -134.0461 1000 -135.04947 50 -160.06187 110 -223.02789 560 -224.02779 100 -225.0242 60 -250.0945 110 -255.23299 380 -256.23639 70 -265.14801 120 - -NAME: 2'-deoxyadenosine -PRECURSORMZ: 250.0946044921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 2'-deoxyribonucleosides -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0125 260 -91.02081 80 -96.95882 120 -134.0461 1000 -135.04945 50 -160.06186 120 -223.02798 490 -224.02769 80 -225.0242 50 -255.233 120 -265.14798 50 - -NAME: 2'-deoxyadenosine -PRECURSORMZ: 250.0946044921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 2'-deoxyribonucleosides -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 280 -74.98946 320 -91.0208 90 -92.0241 100 -93.00005 150 -96.95882 220 -107.03505 160 -134.04611 1000 -135.04947 50 -149.00856 170 -160.06183 90 -206.99652 60 -223.028 210 - -NAME: Palmitoylcarnitine -PRECURSORMZ: 398.3276062011719 -PRECURSORTYPE: [M-H]- -FORMULA: C23H45NO4 -Ontology: Acyl carnitines -INCHIKEY: XOMRRQXKHMYMOC-NRFANRHFSA-N -SMILES: O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C -RETENTIONTIME: -CCS: 209.9917476 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23274 1000 -256.23615 180 - -NAME: Palmitoylcarnitine -PRECURSORMZ: 398.3276062011719 -PRECURSORTYPE: [M-H]- -FORMULA: C23H45NO4 -Ontology: Acyl carnitines -INCHIKEY: XOMRRQXKHMYMOC-NRFANRHFSA-N -SMILES: O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C -RETENTIONTIME: -CCS: 209.9917476 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01251 80 -255.23294 1000 -256.23633 170 - -NAME: Palmitoylcarnitine -PRECURSORMZ: 398.3276062011719 -PRECURSORTYPE: [M-H]- -FORMULA: C23H45NO4 -Ontology: Acyl carnitines -INCHIKEY: XOMRRQXKHMYMOC-NRFANRHFSA-N -SMILES: O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C -RETENTIONTIME: -CCS: 209.9917476 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 1000 -96.95885 100 -160.84122 120 -162.83818 130 -255.23286 690 -256.23621 90 - -NAME: atrazine -PRECURSORMZ: 214.0865020751953 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14ClN5 -Ontology: Chloro-s-triazines -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -SMILES: ClC1=NC(=NCC)NC(=NC(C)C)N1 -RETENTIONTIME: -CCS: 147.3174312 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.0125 790 -61.98703 390 -63.96109 80 -64.96893 140 -99.92451 370 -100.93233 70 -115.91949 210 -116.92731 90 -130.94298 60 -141.93527 70 -142.92381 80 -146.09647 70 -148.11217 130 -160.84114 220 -162.83823 200 -164.8353 60 -174.99165 50 -193.09918 70 -197.80724 60 -199.16969 60 -199.85046 100 -200.85847 230 -207.01163 150 -212.07457 690 -213.07819 70 -223.02788 1000 -224.02773 100 -225.02429 60 -227.20132 250 -229.18054 120 -233.15436 60 - -NAME: atrazine -PRECURSORMZ: 214.0865020751953 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14ClN5 -Ontology: Chloro-s-triazines -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -SMILES: ClC1=NC(=NCC)NC(=NC(C)C)N1 -RETENTIONTIME: -CCS: 147.3174312 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.0125 1000 -61.98702 500 -63.96109 160 -64.96893 250 -74.98949 60 -78.95776 70 -79.95605 90 -92.04931 80 -99.92452 750 -100.92468 70 -100.93234 80 -115.91948 310 -116.92735 160 -136.04271 60 -141.00047 130 -142.92378 100 -143.04915 50 -146.09651 90 -148.11212 100 -156.01151 70 -160.84116 340 -162.83821 300 -164.83528 80 -199.85043 100 -200.85863 110 -207.01166 130 -212.0746 280 -223.02785 990 -224.02773 90 -227.20135 130 -229.18054 70 -233.1545 70 - -NAME: atrazine -PRECURSORMZ: 214.0865020751953 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14ClN5 -Ontology: Chloro-s-triazines -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -SMILES: ClC1=NC(=NCC)NC(=NC(C)C)N1 -RETENTIONTIME: -CCS: 147.3174312 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.03323 60 -59.0125 1000 -61.98703 610 -63.96111 400 -64.96893 320 -74.98946 350 -78.95776 170 -79.95605 250 -80.9639 60 -91.02078 60 -92.0493 100 -93.00005 150 -93.03329 60 -97.93008 50 -99.92455 1000 -100.92472 110 -100.93237 90 -115.91954 370 -116.92736 220 -141.0005 260 -142.92381 80 -143.04915 130 -149.0085 250 -156.01151 50 -160.84108 160 -162.83812 160 -177.90227 70 -206.99661 80 -223.02809 450 - -NAME: 1-indanol -PRECURSORMZ: 133.0658874511719 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O -Ontology: Indanes -INCHIKEY: YIAPLDFPUUJILH-UHFFFAOYSA-N -SMILES: OC1C=2C=CC=CC2CC1 -RETENTIONTIME: -CCS: 128.1327169 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95603 120 -80.96385 920 -100.93231 160 -101.93242 120 -115.91946 1000 -116.9196 320 -117.91777 90 -132.86664 170 -132.9223 80 -133.99049 240 -134.86412 110 -134.8934 190 -135.04396 150 - -NAME: 1-indanol -PRECURSORMZ: 133.0658874511719 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O -Ontology: Indanes -INCHIKEY: YIAPLDFPUUJILH-UHFFFAOYSA-N -SMILES: OC1C=2C=CC=CC2CC1 -RETENTIONTIME: -CCS: 128.1327169 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95602 120 -80.96384 940 -100.93232 150 -101.93241 120 -115.91946 1000 -116.9196 330 -117.91782 90 -132.86664 170 -132.92233 80 -133.99052 240 -134.86414 110 -134.89339 200 -135.04396 150 - -NAME: 1-indanol -PRECURSORMZ: 133.0658874511719 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O -Ontology: Indanes -INCHIKEY: YIAPLDFPUUJILH-UHFFFAOYSA-N -SMILES: OC1C=2C=CC=CC2CC1 -RETENTIONTIME: -CCS: 128.1327169 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95602 150 -80.96384 970 -100.93232 210 -101.93241 140 -115.91946 1000 -116.9196 310 -117.9178 90 -132.86662 150 -133.99051 130 -134.86407 100 -134.8934 170 -135.04398 120 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0401916503906 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: 3',5'-cyclic purine nucleotides -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.95774 380 -96.9683 60 -133.01445 80 -150.04109 1000 -151.04446 50 -344.0401 290 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0401916503906 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: 3',5'-cyclic purine nucleotides -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.95773 560 -96.96836 70 -133.01439 330 -150.04105 1000 -151.04448 50 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0401916503906 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: 3',5'-cyclic purine nucleotides -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.95774 1000 -96.96832 50 -107.03507 80 -108.01909 110 -126.02975 100 -133.01443 980 -134.01791 50 -150.04111 390 - -NAME: allantonin -PRECURSORMZ: 157.0366973876953 -PRECURSORTYPE: [M-H]- -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: 127.4549827 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 70 -61.98701 90 -71.02376 90 -97.00304 1000 -114.02966 780 -115.91947 370 -116.91982 60 -116.92728 100 -134.89354 60 -149.00854 210 -157.03571 70 -165.03993 50 -173.11734 140 - -NAME: allantonin -PRECURSORMZ: 157.0366973876953 -PRECURSORTYPE: [M-H]- -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: 127.4549827 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 70 -59.0237 50 -61.98701 80 -71.02374 140 -97.0031 1000 -99.92453 60 -114.02966 730 -115.91948 370 -116.91972 60 -116.92723 110 -127.11161 60 -149.00845 200 -173.11743 70 - -NAME: allantonin -PRECURSORMZ: 157.0366973876953 -PRECURSORTYPE: [M-H]- -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: 127.4549827 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 80 -59.02373 140 -61.98702 120 -71.02376 250 -74.98943 80 -79.95602 70 -80.96384 50 -97.00306 1000 -99.92455 200 -100.93237 60 -114.02966 520 -115.91951 470 -116.91975 70 -116.92731 190 -127.11164 70 -149.00848 250 - -NAME: alizarin -PRECURSORMZ: 239.03500366210943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.03477 1000 -240.03812 150 -255.02983 340 -256.03336 50 - -NAME: alizarin -PRECURSORMZ: 239.03500366210943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -211.03975 80 -239.03479 1000 -240.03812 150 -255.02983 330 - -NAME: alizarin -PRECURSORMZ: 239.03500366210943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -155.04926 110 -167.04939 300 -173.05992 60 -182.03659 50 -183.04448 180 -195.04448 100 -199.0394 240 -210.03174 630 -211.0397 730 -212.04321 110 -226.02679 80 -227.0347 120 -238.0269 190 -239.03485 1000 -240.03819 150 -255.02988 280 - -NAME: Atropine -PRECURSORMZ: 288.1604919433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-PJPHBNEVSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01251 100 -61.98704 60 -91.02082 210 -96.95883 120 -265.14807 80 -281.24881 110 -283.26443 1000 -284.26785 200 -293.17941 50 -297.15308 60 -311.16888 200 -311.29587 80 - -NAME: Atropine -PRECURSORMZ: 288.1604919433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-PJPHBNEVSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 330 -61.98702 210 -74.98948 130 -79.95592 50 -91.02079 600 -92.99997 60 -96.95885 890 -99.92452 70 -115.9195 130 -116.92738 120 -149.00851 110 -183.01134 120 -264.98462 60 -265.14807 70 -281.24872 90 -282.9953 70 -283.26422 1000 -284.2677 190 -293.17926 70 -297.15295 160 -309.17386 70 -311.16867 550 -311.2955 110 -312.17209 100 - -NAME: Atropine -PRECURSORMZ: 288.1604919433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-PJPHBNEVSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01251 280 -61.98705 210 -74.98947 300 -79.95604 150 -91.02081 280 -93.00007 140 -96.95884 1000 -99.92458 100 -115.91958 150 -116.92736 90 -149.0085 150 -183.01137 640 -197.02718 60 -311.16861 70 - -NAME: benzoin -PRECURSORMZ: 211.07650756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O2 -Ontology: Benzoins -INCHIKEY: ISAOCJYIOMOJEB-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 149.4114526 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -57.03325 60 -59.0125 990 -61.98702 320 -63.9611 90 -64.96893 200 -78.98463 70 -79.95606 130 -80.9639 250 -92.04927 60 -96.95881 90 -99.92451 490 -100.92466 50 -100.93234 100 -110.95679 80 -115.91949 290 -116.92734 130 -121.02836 140 -125.09601 210 -130.94292 100 -141.00047 70 -141.93526 100 -142.92378 60 -146.09647 80 -148.11214 180 -156.01149 70 -160.84114 110 -162.83824 90 -174.99162 70 -193.09918 80 -199.16971 150 -199.85049 160 -200.85849 330 -201.8582 70 -207.0116 140 -212.07457 1000 -213.07814 110 -223.02786 980 -224.02776 160 -225.00735 60 -225.02449 90 -227.20131 330 -228.20467 50 -229.1805 180 -233.15437 80 - -NAME: benzoin -PRECURSORMZ: 211.07650756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O2 -Ontology: Benzoins -INCHIKEY: ISAOCJYIOMOJEB-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 149.4114526 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03321 70 -59.0125 1000 -61.98703 370 -63.9611 180 -64.96892 280 -74.98946 70 -78.95778 80 -78.98462 80 -79.95605 210 -80.96387 250 -92.04927 80 -94.97951 50 -96.95883 130 -99.92452 920 -100.92469 100 -100.93235 100 -110.95676 80 -115.91954 360 -116.92734 170 -121.02839 80 -125.09606 110 -136.04269 70 -141.00046 140 -142.92378 60 -146.09644 110 -148.11215 130 -149.00851 50 -156.01147 90 -160.84109 150 -162.83813 140 -199.8504 140 -200.85864 160 -207.01175 100 -208.97581 50 -212.07458 360 -223.028 840 -224.02771 140 -225.02431 80 -227.20129 140 -229.18068 90 -233.15453 80 - -NAME: benzoin -PRECURSORMZ: 211.07650756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O2 -Ontology: Benzoins -INCHIKEY: ISAOCJYIOMOJEB-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 149.4114526 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.03322 50 -59.0125 730 -61.98703 320 -63.96111 350 -64.96893 290 -74.98946 240 -78.95776 120 -78.98462 70 -79.95605 310 -80.96389 180 -92.04928 90 -93.00005 130 -93.0333 60 -94.97952 50 -96.95882 130 -99.92451 1000 -100.92465 110 -100.93236 80 -115.91953 300 -116.92733 170 -141.0005 230 -143.04918 70 -149.00858 200 -156.01151 50 -160.84106 70 -162.83815 70 -177.90228 60 -206.9966 60 -223.02792 160 - -NAME: Adenosine -PRECURSORMZ: 266.0895080566406 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: Purine nucleosides -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.0461 1000 -135.04947 60 -255.23302 110 -283.26443 200 - -NAME: Adenosine -PRECURSORMZ: 266.0895080566406 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: Purine nucleosides -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.0461 1000 -135.04945 60 -283.26447 90 - -NAME: Adenosine -PRECURSORMZ: 266.0895080566406 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: Purine nucleosides -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -92.02413 60 -96.95882 80 -107.03506 180 -134.04611 1000 -135.04945 60 - -NAME: p-Benzoquinone -PRECURSORMZ: 107.01390075683591 -PRECURSORTYPE: [M-H]- -FORMULA: C6H4O2 -Ontology: P-benzoquinones -INCHIKEY: AZQWKYJCGOJGHM-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=C1 -RETENTIONTIME: -CCS: 119.1414436 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01253 60 -99.92452 120 -100.93237 210 -113.92505 60 -115.91953 1000 -116.9198 80 -116.92728 90 - -NAME: p-Benzoquinone -PRECURSORMZ: 107.01390075683591 -PRECURSORTYPE: [M-H]- -FORMULA: C6H4O2 -Ontology: P-benzoquinones -INCHIKEY: AZQWKYJCGOJGHM-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=C1 -RETENTIONTIME: -CCS: 119.1414436 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01253 60 -99.92454 120 -100.93239 210 -113.92505 60 -115.91953 1000 -116.91979 80 -116.92727 80 - -NAME: p-Benzoquinone -PRECURSORMZ: 107.01390075683591 -PRECURSORTYPE: [M-H]- -FORMULA: C6H4O2 -Ontology: P-benzoquinones -INCHIKEY: AZQWKYJCGOJGHM-UHFFFAOYSA-N -SMILES: O=C1C=CC(=O)C=C1 -RETENTIONTIME: -CCS: 119.1414436 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -99.92452 420 -100.93235 220 -113.92504 60 -115.91953 1000 -116.9198 70 -116.92728 80 - -NAME: Palmitic Acid -PRECURSORMZ: 255.23300170898443 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23296 1000 -256.23636 180 - -NAME: Palmitic Acid -PRECURSORMZ: 255.23300170898443 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23294 1000 -256.23633 170 - -NAME: Palmitic Acid -PRECURSORMZ: 255.23300170898443 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 88 -50.45664 60 -51.63312 50 -54.16617 50 -54.22932 50 -55.73878 50 -56.78519 50 -59.01247 370 -59.21445 50 -60.64055 60 -61.30075 60 -62.38208 50 -62.97839 50 -66.3469 50 -68.2892 50 -69.96039 70 -71.61392 60 -74.98947 1000 -75.26017 60 -75.66428 50 -77.33997 50 -78.98233 50 -79.242 60 -81.26812 60 -81.87971 50 -85.28352 50 -85.90103 50 -89.00968 50 -89.29613 60 -92.73341 60 -92.87179 60 -93.00006 320 -95.87557 60 -96.14945 50 -96.95889 600 -99.92448 890 -100.33926 50 -102.11033 60 -103.12209 60 -105.19247 50 -107.01078 50 -108.41409 60 -111.82681 70 -112.85624 50 -116.66505 50 -118.56924 50 -123.2141 50 -126.11348 60 -128.56737 50 -129.65062 50 -133.52139 50 -134.34567 50 -139.97008 60 -149.00873 240 -155.80902 60 -156.36125 50 -158.49559 60 -159.32404 60 -159.39494 60 -168.17108 50 -174.28139 50 -177.39554 70 -178.45566 60 -178.47905 60 -183.17735 60 -183.58598 60 -184.97466 50 -185.58575 60 -206.99687 80 -209.65546 60 -211.7715 70 -220.34309 270 -220.35709 290 -220.36917 160 -223.02789 450 -235.68867 60 -244.52756 50 -248.60855 60 -255.23323 330 -256.05542 70 -262.42834 60 -264.36972 60 -269.98724 60 -271.17767 50 -285.31827 60 -291.28674 60 -291.34268 60 -292.59116 50 -297.5838 60 - -NAME: Chloramphenicol -PRECURSORMZ: 321.0050964355469 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12Cl2N2O5 -Ontology: Nitrobenzenes -INCHIKEY: WIIZWVCIJKGZOK-RKDXNWHRSA-N -SMILES: O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO -RETENTIONTIME: -CCS: 164.662867 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -121.02834 190 -148.03937 70 -151.02647 410 -152.0343 1000 -153.0376 80 -176.03442 150 -311.16861 70 -325.1842 90 - -NAME: Chloramphenicol -PRECURSORMZ: 321.0050964355469 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12Cl2N2O5 -Ontology: Nitrobenzenes -INCHIKEY: WIIZWVCIJKGZOK-RKDXNWHRSA-N -SMILES: O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO -RETENTIONTIME: -CCS: 164.662867 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -78.03363 100 -82.94473 60 -121.02834 660 -148.03937 100 -151.02646 630 -152.03433 1000 -153.0376 80 -176.03462 70 -183.01137 120 -311.16922 80 -325.18411 110 - -NAME: Chloramphenicol -PRECURSORMZ: 321.0050964355469 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12Cl2N2O5 -Ontology: Nitrobenzenes -INCHIKEY: WIIZWVCIJKGZOK-RKDXNWHRSA-N -SMILES: O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO -RETENTIONTIME: -CCS: 164.662867 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -78.03358 90 -82.94476 50 -121.0283 1000 -122.0317 60 -151.0265 320 -152.03441 80 -183.01135 480 - -NAME: phenylglucoside -PRECURSORMZ: 255.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O6 -Ontology: Phenolic glycosides -INCHIKEY: NEZJDVYDSZTRFS-RMPHRYRLSA-N -SMILES: OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 157.2562412 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01251 380 -61.98703 130 -71.01251 290 -73.02818 90 -85.02821 140 -91.02082 110 -93.03334 410 -96.95885 50 -101.0232 110 -113.02321 120 -223.02791 940 -224.02782 160 -225.02435 90 -255.23294 1000 -256.23636 180 -265.14807 90 - -NAME: phenylglucoside -PRECURSORMZ: 255.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O6 -Ontology: Phenolic glycosides -INCHIKEY: NEZJDVYDSZTRFS-RMPHRYRLSA-N -SMILES: OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 157.2562412 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01252 580 -61.98704 220 -71.01253 360 -73.02818 110 -74.98948 90 -79.95606 60 -85.02821 210 -91.02081 170 -93.03333 780 -96.95885 190 -99.9246 80 -101.02322 90 -113.02324 80 -116.92735 50 -223.02791 1000 -224.02773 170 -225.02428 100 -255.23303 510 -256.23645 90 -265.14816 60 - -NAME: phenylglucoside -PRECURSORMZ: 255.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O6 -Ontology: Phenolic glycosides -INCHIKEY: NEZJDVYDSZTRFS-RMPHRYRLSA-N -SMILES: OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 157.2562412 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01252 410 -61.98705 170 -71.01254 170 -74.98947 540 -79.95604 100 -85.02822 80 -91.02081 130 -93.00007 270 -93.03331 1000 -94.03666 70 -96.95883 240 -99.92458 90 -149.00858 290 -206.99658 100 -223.02806 300 - -NAME: (-)-epicatechin -PRECURSORMZ: 289.07177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -81.03329 60 -83.01255 60 -95.04898 90 -97.02824 200 -109.0283 850 -121.02833 80 -123.04398 340 -125.02327 780 -135.04407 60 -137.02336 370 -139.03903 120 -149.02344 200 -151.03912 450 -159.04428 50 -161.05997 220 -162.03142 70 -164.01062 110 -165.01854 230 -167.03418 120 -175.03928 110 -175.07565 50 -179.03416 400 -187.03932 220 -188.04747 170 -202.06296 130 -203.07079 800 -204.07426 100 -205.05009 590 -206.05342 70 -221.08147 240 -227.07104 140 -245.0818 1000 -246.08504 150 -247.06102 90 -271.06137 60 -289.07175 700 -290.07538 110 - -NAME: (-)-epicatechin -PRECURSORMZ: 289.07177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03324 70 -81.03326 120 -83.01256 110 -95.04898 170 -97.02823 280 -109.02831 1000 -110.03161 60 -121.02834 120 -123.04398 600 -125.02327 690 -135.04407 70 -137.02333 350 -139.03899 160 -149.02338 230 -151.03906 470 -159.04425 90 -160.05229 60 -161.05991 200 -162.03139 60 -163.03918 50 -164.01065 140 -165.01857 130 -167.03423 60 -175.03934 70 -175.07564 80 -179.03421 130 -187.03937 180 -188.04759 150 -202.06299 90 -203.07086 510 -204.07426 60 -205.05002 240 -221.08162 260 -227.071 70 -245.08183 180 -289.07199 60 - -NAME: (-)-epicatechin -PRECURSORMZ: 289.07177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03322 220 -69.03324 70 -81.03329 150 -83.01256 190 -93.03333 130 -95.04897 190 -97.02822 310 -108.02042 70 -109.02831 1000 -110.03168 60 -121.02834 160 -122.03612 120 -123.04399 980 -124.04737 70 -125.02327 310 -135.04405 90 -137.02335 250 -139.03903 140 -145.02852 80 -146.03642 60 -149.02345 90 -150.03145 70 -151.03912 200 -159.04425 140 -160.0524 50 -161.05997 90 -164.01057 100 -173.06 60 -175.07571 70 -187.03938 90 -188.04738 60 -203.07086 70 - -NAME: Cinnamic acid -PRECURSORMZ: 147.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O2 -Ontology: Cinnamic acids -INCHIKEY: WBYWAXJHAXSJNI-VOTSOKGWSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 128.5647496 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 60 -61.98703 100 -100.93239 340 -103.05406 70 -115.91955 1000 -116.91977 120 -116.92725 100 -119.04906 60 -134.89355 60 -147.04407 610 -148.04745 60 -149.00853 60 - -NAME: Cinnamic acid -PRECURSORMZ: 147.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O2 -Ontology: Cinnamic acids -INCHIKEY: WBYWAXJHAXSJNI-VOTSOKGWSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 128.5647496 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 60 -61.98702 100 -100.93237 330 -115.91951 1000 -116.91981 120 -116.92726 110 -147.04413 190 -149.00861 70 - -NAME: Cinnamic acid -PRECURSORMZ: 147.0451965332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O2 -Ontology: Cinnamic acids -INCHIKEY: WBYWAXJHAXSJNI-VOTSOKGWSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 128.5647496 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01251 60 -61.98702 140 -99.92452 190 -100.93235 310 -115.9195 1000 -116.91984 120 -116.92732 170 -149.00864 120 - -NAME: Citrazinc acid -PRECURSORMZ: 154.0146026611328 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO4 -Ontology: Pyridinecarboxylic acids -INCHIKEY: CSGQJHQYWJLPKY-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 133.3048266 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -66.03358 1000 -110.02355 700 -115.91956 80 - -NAME: Citrazinc acid -PRECURSORMZ: 154.0146026611328 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO4 -Ontology: Pyridinecarboxylic acids -INCHIKEY: CSGQJHQYWJLPKY-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 133.3048266 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -66.03358 1000 -110.02356 270 -115.91953 60 - -NAME: Citrazinc acid -PRECURSORMZ: 154.0146026611328 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO4 -Ontology: Pyridinecarboxylic acids -INCHIKEY: CSGQJHQYWJLPKY-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 133.3048266 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -66.03359 1000 -115.91956 60 - -NAME: Prunin -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04903 80 -151.00262 330 -271.06122 1000 -272.06448 170 - -NAME: Prunin -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.03327 140 -107.01262 130 -119.04903 500 -151.00262 1000 -152.00595 80 -177.01849 120 -271.06125 520 -272.06448 90 - -NAME: Prunin -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -63.02266 90 -65.00195 250 -83.01252 130 -93.03327 130 -107.01263 310 -119.04905 1000 -120.05236 80 -151.00264 370 - -NAME: 2-[2-(4-methoxyphenyl)-2-oxoethyl]benzoic acid -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Stilbenes -INCHIKEY: DPXWHZUTDZONDB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1CC(=O)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 177.399643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.054 80 -135.04399 1000 -136.04733 50 -255.23286 100 -283.26434 180 - -NAME: 2-[2-(4-methoxyphenyl)-2-oxoethyl]benzoic acid -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Stilbenes -INCHIKEY: DPXWHZUTDZONDB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1CC(=O)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 177.399643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.054 260 -115.91945 80 -135.04399 1000 -136.04738 50 -283.26434 120 - -NAME: 2-[2-(4-methoxyphenyl)-2-oxoethyl]benzoic acid -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Stilbenes -INCHIKEY: DPXWHZUTDZONDB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1CC(=O)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 177.399643 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 50 -61.98702 50 -89.02315 70 -91.05402 1000 -96.95883 100 -99.9245 70 -100.93232 90 -115.91949 260 -135.04401 720 - -NAME: Caffeine -PRECURSORMZ: 193.0731048583984 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 1000 -61.98701 70 -115.91948 50 -160.97583 50 -173.11739 60 -174.99158 520 -212.07458 230 -217.00252 170 - -NAME: Caffeine -PRECURSORMZ: 193.0731048583984 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01249 1000 -61.98701 80 -99.92456 70 -115.91949 70 -174.99164 320 -212.07454 100 - -NAME: Caffeine -PRECURSORMZ: 193.0731048583984 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 1000 -61.98702 80 -63.96111 50 -64.96893 60 -99.92455 100 -115.91953 70 -132.9808 50 -174.99167 80 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2074890136719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: Methoxyphenols -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -170.15413 1000 -171.15742 110 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2074890136719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: Methoxyphenols -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -170.15413 1000 -171.15747 100 -325.18411 50 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2074890136719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: Methoxyphenols -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -58.02847 400 -59.0125 80 -74.98944 130 -91.02078 70 -170.15413 950 -171.15756 80 -183.01134 1000 -197.02713 110 - -NAME: Glutathione -PRECURSORMZ: 306.0765075683594 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -74.02341 210 -86.02341 90 -99.05509 160 -128.03415 620 -141.06584 60 -143.0451 1000 -144.04839 60 -146.04482 80 -153.0659 80 -160.00635 180 -167.04521 80 -177.03307 70 -179.04539 160 -210.0878 150 -283.26434 130 -311.16885 90 -325.18442 100 - -NAME: Glutathione -PRECURSORMZ: 306.0765075683594 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -58.02847 160 -74.02341 330 -86.02343 120 -87.05505 110 -99.05509 370 -101.07076 50 -112.03918 50 -127.05017 80 -128.03413 750 -135.05524 90 -141.0658 130 -143.04512 1000 -144.04842 60 -146.04477 60 -153.0659 60 -160.00632 120 -167.04507 90 -179.04535 80 -181.05934 50 -183.01135 70 -311.16885 110 -325.1843 140 - -NAME: Glutathione -PRECURSORMZ: 306.0765075683594 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -58.02847 630 -59.01248 60 -70.02849 80 -72.00776 110 -74.02341 840 -74.98944 80 -82.0285 180 -84.04414 100 -86.02341 180 -86.98964 100 -87.05505 630 -90.00056 60 -91.02076 50 -96.9588 60 -97.03942 160 -99.05508 550 -99.9245 60 -101.07072 70 -102.05473 120 -109.0395 180 -111.05508 60 -112.03915 100 -123.0552 110 -124.03922 70 -127.05018 180 -128.03412 840 -131.04503 50 -135.05521 120 -141.06584 130 -143.0451 390 -150.01619 70 -183.01132 1000 -197.02707 90 - -NAME: Cinnamoylglycine -PRECURSORMZ: 204.0666046142578 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11NO3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: YAADMLWHGMUGQL-VOTSOKGWSA-N -SMILES: O=C(O)CN=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 156.7477949 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -82.0285 100 -117.06973 130 -130.06505 710 -131.06837 70 -160.07581 1000 -161.07912 110 -204.06606 70 -212.07455 90 -223.02783 70 - -NAME: Cinnamoylglycine -PRECURSORMZ: 204.0666046142578 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11NO3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: YAADMLWHGMUGQL-VOTSOKGWSA-N -SMILES: O=C(O)CN=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 156.7477949 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -52.01789 130 -59.01249 80 -64.9689 50 -82.02848 200 -99.92451 80 -117.06975 160 -130.06505 1000 -131.06836 100 -147.04399 70 -160.07574 500 -160.841 70 -161.07913 50 -162.83812 60 -212.07455 70 -223.02809 110 - -NAME: Cinnamoylglycine -PRECURSORMZ: 204.0666046142578 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11NO3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: YAADMLWHGMUGQL-VOTSOKGWSA-N -SMILES: O=C(O)CN=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 156.7477949 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -52.0179 970 -59.0125 480 -63.96109 400 -64.9689 380 -74.98943 980 -78.95776 280 -79.95599 90 -82.02847 690 -92.04921 60 -93.00003 390 -93.03323 70 -99.92455 580 -100.92455 50 -115.91946 90 -116.92729 120 -117.06982 160 -130.06505 1000 -131.04906 60 -141.00038 270 -142.92378 60 -147.04398 60 -149.00847 750 -150.00771 50 -160.84096 210 -162.83807 230 -164.83524 50 -206.99654 210 -223.02808 760 -224.02771 100 -225.02412 60 - -NAME: Citric acid -PRECURSORMZ: 191.0196990966797 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 132.8436043 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03321 50 -85.02818 300 -87.00744 470 -111.00748 1000 -112.01085 60 -129.01816 60 -191.01891 60 - -NAME: Citric acid -PRECURSORMZ: 191.0196990966797 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 132.8436043 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03321 90 -85.02817 400 -87.00743 690 -111.00748 1000 -112.01086 50 - -NAME: Citric acid -PRECURSORMZ: 191.0196990966797 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: KRKNYBCHXYNGOX-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 132.8436043 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03321 210 -67.01759 120 -85.02818 400 -87.00744 1000 -111.00748 870 - -NAME: Corydaline -PRECURSORMZ: 368.1867370605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VRSRXLJTYQVOHC-YEJXKQKISA-N -SMILES: O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C -RETENTIONTIME: -CCS: 197.4826444 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01253 60 -61.98702 1000 -78.98462 90 -89.02312 60 -94.97955 70 -146.96492 60 -163.9626 60 -265.14786 230 -284.26773 130 -311.16858 450 -312.17212 50 -367.23337 620 -367.35818 170 -368.2366 170 -369.24399 360 - -NAME: Corydaline -PRECURSORMZ: 368.1867370605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VRSRXLJTYQVOHC-YEJXKQKISA-N -SMILES: O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C -RETENTIONTIME: -CCS: 197.4826444 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 60 -61.98701 1000 -63.96112 50 -78.98462 90 -89.02313 50 -94.97957 80 -96.95879 120 -163.11189 150 -193.1227 110 -265.1478 190 -284.2677 110 -311.16855 420 -367.2338 550 -367.35812 120 -368.23648 140 -369.24484 130 - -NAME: Corydaline -PRECURSORMZ: 368.1867370605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VRSRXLJTYQVOHC-YEJXKQKISA-N -SMILES: O(C1=CC=C2C(=C1OC)CN3CCC4=CC(OC)=C(OC)C=C4C3C2C)C -RETENTIONTIME: -CCS: 197.4826444 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01252 70 -61.98702 1000 -63.9611 70 -78.98462 90 -94.97957 90 -96.95881 330 -115.9195 60 -163.11192 240 -183.01141 50 -193.12268 80 -197.02715 60 -265.14777 110 -284.2677 50 -311.16855 370 -367.23264 380 -368.23596 100 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503234863281 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: 6-aminopurines -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.95771 70 -134.04605 640 -176.99493 110 -312.05032 1000 -313.05365 110 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503234863281 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: 6-aminopurines -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -78.95772 270 -96.96835 90 -134.04605 1000 -134.98412 130 -135.04945 50 -176.99493 170 -312.05038 240 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503234863281 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: 6-aminopurines -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.95776 620 -96.96832 130 -134.04605 1000 -134.98412 160 -135.04947 50 -176.99498 130 - -NAME: L-citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -131.08142 1000 -132.08464 50 -172.95747 510 -173.11739 110 - -NAME: L-citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95605 50 -131.08142 1000 -172.95747 420 -173.11739 80 - -NAME: L-citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -78.9846 90 -79.95603 140 -93.97172 90 -127.1117 50 -131.08141 1000 -132.08464 50 -172.95746 320 - -NAME: Santonin -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98701 180 -189.09142 600 -189.12778 50 -190.09476 70 -191.07062 60 -197.90576 60 -201.12788 480 -202.13127 70 -203.97256 80 -226.15265 60 -243.10237 60 -243.1794 270 -243.8992 50 -244.18178 50 -245.11806 1000 -246.12149 160 -247.09753 130 - -NAME: Santonin -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 70 -61.98702 230 -173.05989 50 -182.16235 70 -189.09137 1000 -189.12775 100 -190.09471 120 -191.0706 110 -201.09151 90 -201.12782 480 -202.13115 70 -226.15257 110 -243.17935 110 -245.11807 310 - -NAME: Santonin -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01252 100 -61.98703 290 -121.06466 90 -173.05988 140 -174.06839 60 -182.16231 70 -186.10448 70 -189.09129 1000 -189.12762 100 -190.09465 130 -191.07062 120 -201.09161 70 -201.12776 350 -202.13121 50 -226.15257 70 -228.0787 60 -245.11815 60 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.28021 1000 -408.28354 260 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.2804 1000 -408.28384 250 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -289.21716 70 -343.26404 190 -363.29047 70 -407.28046 1000 -408.28397 250 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -301.18091 280 -302.18433 50 -311.16531 50 -329.1759 1000 -330.17926 210 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -109.06464 80 -123.0803 60 -125.05959 70 -137.05965 270 -301.18088 120 -311.16531 230 -329.17557 1000 -330.17908 210 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03323 70 -109.06464 200 -123.04392 60 -123.08035 90 -125.05964 80 -135.08041 50 -136.05186 150 -137.05966 1000 -138.06302 70 -149.05974 100 -271.13409 60 -311.16519 230 -329.1759 440 -330.17938 90 - -NAME: adrenosterone -PRECURSORMZ: 299.165283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O3 -Ontology: Androgens and derivatives -INCHIKEY: RZRPTBIGEANTGU-IRIMSJTPSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 -RETENTIONTIME: -CCS: 179.7560678 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -282.99518 50 -284.14172 790 -285.14505 150 -297.15271 260 -297.24353 90 -298.15582 160 -299.02661 90 -299.16531 1000 -299.20023 120 -300.16864 210 -301.21741 90 - -NAME: adrenosterone -PRECURSORMZ: 299.165283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O3 -Ontology: Androgens and derivatives -INCHIKEY: RZRPTBIGEANTGU-IRIMSJTPSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 -RETENTIONTIME: -CCS: 179.7560678 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -282.99518 70 -284.14172 1000 -285.14499 190 -297.15265 190 -298.15594 130 -299.16534 260 -299.20117 90 -300.16876 50 -301.21722 60 - -NAME: adrenosterone -PRECURSORMZ: 299.165283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O3 -Ontology: Androgens and derivatives -INCHIKEY: RZRPTBIGEANTGU-IRIMSJTPSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 -RETENTIONTIME: -CCS: 179.7560678 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -183.01132 120 -282.99521 90 -284.14175 1000 -285.14505 200 -297.15271 220 -298.15601 150 -299.16553 90 -299.20129 70 -301.21732 70 - -NAME: Androstane-3,17-diol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Androgens and derivatives -INCHIKEY: CBMYJHIOYJEBSB-YSZCXEEOSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 179.135636 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 250 -80.96384 80 -187.97685 50 -193.15895 50 -207.96689 60 -221.15414 100 -231.9671 50 -236.10512 120 -248.01451 140 -277.07422 130 -291.06857 400 -292.07022 60 -293.14282 60 -293.17905 1000 - -NAME: Androstane-3,17-diol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Androgens and derivatives -INCHIKEY: CBMYJHIOYJEBSB-YSZCXEEOSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 179.135636 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 350 -79.95602 80 -80.96384 150 -96.95874 420 -172.9532 80 -193.15887 90 -220.14627 60 -221.15405 150 -236.105 120 -248.01447 570 -249.01801 80 -277.07416 220 -291.06772 200 -293.1792 1000 - -NAME: Androstane-3,17-diol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Androgens and derivatives -INCHIKEY: CBMYJHIOYJEBSB-YSZCXEEOSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(O)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 179.135636 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 350 -79.95602 150 -80.96384 160 -96.95874 1000 -172.95325 80 -184.05203 100 -193.15891 60 -220.14619 70 -221.15405 140 -248.01443 590 -249.01785 80 -277.07419 160 -293.17923 370 - -NAME: 7,8-dimethylalloxazine (lumichrome) -PRECURSORMZ: 241.07310485839838 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N4O2 -Ontology: Flavins -INCHIKEY: ZJTJUVIJVLLGSP-UHFFFAOYSA-N -SMILES: OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C -RETENTIONTIME: -CCS: 156.8720147 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -198.06647 100 -241.07275 1000 -242.07646 130 - -NAME: 7,8-dimethylalloxazine (lumichrome) -PRECURSORMZ: 241.07310485839838 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N4O2 -Ontology: Flavins -INCHIKEY: ZJTJUVIJVLLGSP-UHFFFAOYSA-N -SMILES: OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C -RETENTIONTIME: -CCS: 156.8720147 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.06648 620 -199.07018 70 -241.07278 1000 -242.07661 120 - -NAME: 7,8-dimethylalloxazine (lumichrome) -PRECURSORMZ: 241.07310485839838 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N4O2 -Ontology: Flavins -INCHIKEY: ZJTJUVIJVLLGSP-UHFFFAOYSA-N -SMILES: OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C -RETENTIONTIME: -CCS: 156.8720147 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.06647 1000 -199.07018 110 -241.07278 470 -242.07658 60 - -NAME: Escin -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: AXNVHPCVMSNXNP-IVKVKCDBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: 275.0373946 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000550; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -85.02817 1000 -87.00745 70 -89.02312 710 -95.01257 270 -99.04385 140 -101.02312 620 -113.02314 550 -119.03374 450 -131.03375 70 -139.00246 660 -143.03384 120 -161.04446 160 -179.05525 180 -629.40564 80 -697.4325 70 -769.41656 200 -770.4209 90 -905.49164 140 -906.49377 70 -949.48016 50 -1129.54407 310 -1130.5481 170 -1131.55347 60 - -NAME: Escin -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: AXNVHPCVMSNXNP-IVKVKCDBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: 275.0373946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.01252 60 -85.02817 1000 -87.00746 100 -89.02312 740 -95.01257 490 -99.04385 370 -101.02312 780 -113.02315 760 -119.03373 260 -139.00247 220 - -NAME: Escin -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: AXNVHPCVMSNXNP-IVKVKCDBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C6(CO)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: 275.0373946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.01253 90 -85.02816 1000 -87.00743 110 -89.02312 340 -95.01257 510 -99.04387 380 -101.02315 460 -113.02316 560 -119.03381 80 -139.00255 60 - -NAME: Gallic acid -PRECURSORMZ: 169.0142517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O5 -Ontology: Gallic acids -INCHIKEY: LNTHITQWFMADLM-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(O)=C1 -RETENTIONTIME: -CCS: 129.6279314 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.0232 1000 -126.02652 60 -169.01328 700 -170.01671 50 - -NAME: Gallic acid -PRECURSORMZ: 169.0142517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O5 -Ontology: Gallic acids -INCHIKEY: LNTHITQWFMADLM-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(O)=C1 -RETENTIONTIME: -CCS: 129.6279314 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02319 1000 -126.02654 60 -169.01329 370 - -NAME: Gallic acid -PRECURSORMZ: 169.0142517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O5 -Ontology: Gallic acids -INCHIKEY: LNTHITQWFMADLM-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(O)=C1 -RETENTIONTIME: -CCS: 129.6279314 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02318 1000 -126.02653 60 -169.01329 120 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03326 70 -119.04901 100 -151.00259 540 -177.01839 90 -271.06125 1000 -272.06448 160 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.03326 130 -107.01259 140 -119.049 430 -151.00258 1000 -152.00595 70 -177.01839 120 -271.06125 340 -272.06448 60 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -63.02266 90 -65.00193 150 -83.01254 150 -93.03326 170 -107.01259 410 -119.049 970 -120.05238 70 -151.00259 1000 -152.00595 70 -165.01839 50 -177.01839 110 -271.06128 70 - -NAME: Glycyrrhetic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.33191 1000 -470.33548 310 - -NAME: Glycyrrhetic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -425.34238 60 -469.33191 1000 -470.33551 320 - -NAME: Glycyrrhetic acid -PRECURSORMZ: 469.33233642578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -355.26422 60 -425.34241 380 -426.34592 110 -469.33194 1000 -470.33554 320 - -NAME: isomaltulose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.2062965 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 640 -71.01253 490 -73.02819 70 -85.02819 60 -89.02309 1000 -101.02314 960 -113.02318 280 -119.03373 400 -131.03387 80 -143.03391 110 -161.04462 110 -179.05521 300 -221.06609 650 -222.06956 60 -339.19962 160 -340.20309 60 - -NAME: isomaltulose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.2062965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 1000 -71.01253 700 -73.02816 130 -85.02822 90 -89.02309 920 -101.02316 910 -113.02319 300 -119.03374 300 -215.4613 70 -221.06628 250 -339.19992 150 -340.20328 60 - -NAME: isomaltulose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.2062965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 1000 -71.01253 610 -73.02819 120 -83.01256 50 -85.0282 110 -89.0231 410 -101.02315 470 -113.02319 160 -119.03372 90 -339.19974 80 - -NAME: L-Hyoscyamine -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-UHFFFAOYSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 1000 -61.98701 100 -74.02345 330 -117.03337 50 -146.96484 50 -203.9724 60 -207.01151 50 -227.97278 120 -286.14487 210 -286.16568 70 -286.27328 50 -286.96918 170 -287.14828 150 -287.22324 100 -288.18173 380 -289.18427 70 - -NAME: L-Hyoscyamine -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-UHFFFAOYSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01251 1000 -61.98703 130 -74.02345 650 -78.9846 50 -115.91947 60 -116.92731 60 -117.0334 170 -203.97249 110 -207.01154 140 -286.14508 120 -286.96945 100 -287.14825 80 -287.22318 80 -288.18182 110 - -NAME: L-Hyoscyamine -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-UHFFFAOYSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01251 1000 -61.98702 170 -74.02345 680 -99.92452 70 -115.91948 100 -116.92731 90 -117.03339 270 -118.0367 60 -119.04901 70 -203.97247 90 -207.01154 210 -270.92264 70 - -NAME: Azelaic acid -PRECURSORMZ: 187.09759521484378 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.06464 60 -125.09605 1000 -126.09935 90 -187.09683 310 - -NAME: Azelaic acid -PRECURSORMZ: 187.09759521484378 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03323 50 -97.06461 170 -123.08037 70 -125.09605 1000 -126.09937 90 -187.09686 110 - -NAME: Azelaic acid -PRECURSORMZ: 187.09759521484378 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03324 300 -95.04896 120 -97.06461 780 -99.92452 70 -123.08038 540 -125.09607 1000 -126.0994 90 -141.09103 230 - -NAME: Melibiose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 680 -71.01252 480 -73.02818 60 -89.02309 1000 -101.02313 720 -113.02318 290 -119.03373 160 -131.03387 60 -143.03387 110 -161.0446 130 -179.05521 250 -221.06604 720 -222.06953 60 -339.19965 280 -340.20322 110 - -NAME: Melibiose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 1000 -71.01251 720 -73.02816 90 -85.02817 70 -89.02308 900 -101.02313 640 -113.02316 280 -119.03378 80 -161.04451 70 -221.06606 360 -339.19962 260 -340.20306 100 - -NAME: Melibiose -PRECURSORMZ: 341.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 1000 -71.01252 670 -73.02818 100 -85.02818 100 -89.02308 410 -101.02312 340 -113.02318 150 -183.01129 80 -221.06615 90 -339.19955 140 -340.20319 60 - -NAME: Hydroquinone -PRECURSORMZ: 109.02950286865232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O2 -Ontology: Hydroquinones -INCHIKEY: QIGBRXMKCJKVMJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 118.894999 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02042 1000 -109.02378 80 -110.97445 130 - -NAME: Hydroquinone -PRECURSORMZ: 109.02950286865232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O2 -Ontology: Hydroquinones -INCHIKEY: QIGBRXMKCJKVMJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 118.894999 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02042 1000 -109.02377 80 -110.97448 130 - -NAME: Hydroquinone -PRECURSORMZ: 109.02950286865232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O2 -Ontology: Hydroquinones -INCHIKEY: QIGBRXMKCJKVMJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 118.894999 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02042 1000 -109.02378 80 -110.97445 130 - -NAME: Homovanillic acid -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Methoxyphenols -INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 137.0702181 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.9846 50 -122.03607 450 -136.01544 60 -137.05963 1000 -138.06293 80 -181.04968 300 - -NAME: Homovanillic acid -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Methoxyphenols -INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 137.0702181 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -121.02824 60 -122.03609 620 -136.01544 70 -137.05962 1000 -138.06296 80 -181.04965 120 - -NAME: Homovanillic acid -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Methoxyphenols -INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 137.0702181 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.04899 60 -121.02825 110 -122.0361 900 -123.03949 60 -123.04398 80 -136.0154 70 -137.05963 1000 -138.06294 80 - -NAME: Zeatin -PRECURSORMZ: 218.104736328125 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: 6-alkylaminopurines -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.03818 50 -134.04605 360 -188.0934 160 -200.09352 210 -218.10411 1000 -219.10808 100 - -NAME: Zeatin -PRECURSORMZ: 218.104736328125 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: 6-alkylaminopurines -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.03821 290 -134.04605 1000 -188.0934 330 -200.09352 430 -218.10413 580 -219.10811 60 - -NAME: Zeatin -PRECURSORMZ: 218.104736328125 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: 6-alkylaminopurines -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.03825 530 -134.04605 1000 -135.04944 50 -188.09334 180 -200.09346 310 -218.10419 120 - -NAME: PIPERINE -PRECURSORMZ: 284.1292114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO3 -Ontology: Alkaloids and derivatives -INCHIKEY: MXXWOMGUGJBKIW-YPCIICBESA-N -SMILES: O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 172.9474812 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26419 1000 -284.26761 200 - -NAME: PIPERINE -PRECURSORMZ: 284.1292114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO3 -Ontology: Alkaloids and derivatives -INCHIKEY: MXXWOMGUGJBKIW-YPCIICBESA-N -SMILES: O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 172.9474812 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26401 1000 -284.26743 200 - -NAME: PIPERINE -PRECURSORMZ: 284.1292114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO3 -Ontology: Alkaloids and derivatives -INCHIKEY: MXXWOMGUGJBKIW-YPCIICBESA-N -SMILES: O=C(C=CC=CC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 172.9474812 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.2641 1000 -284.26755 210 - -NAME: methyl palmitoleate -PRECURSORMZ: 267.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O2 -Ontology: Fatty acid methyl esters -INCHIKEY: IZFGRAGOVZCUFB-HJWRWDBZSA-N -SMILES: O=C(OC)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 200.3966144 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.19641 1000 -268.19989 170 -269.21225 320 -269.2478 50 - -NAME: methyl palmitoleate -PRECURSORMZ: 267.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O2 -Ontology: Fatty acid methyl esters -INCHIKEY: IZFGRAGOVZCUFB-HJWRWDBZSA-N -SMILES: O=C(OC)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 200.3966144 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -80.96381 90 -127.11154 50 -223.20598 60 -251.20123 80 -267.19644 1000 -268.19977 170 -269.21234 270 -269.24805 70 - -NAME: methyl palmitoleate -PRECURSORMZ: 267.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O2 -Ontology: Fatty acid methyl esters -INCHIKEY: IZFGRAGOVZCUFB-HJWRWDBZSA-N -SMILES: O=C(OC)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 200.3966144 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03317 100 -59.01244 80 -79.95602 80 -80.96381 440 -96.95872 180 -111.08025 190 -113.09586 100 -116.92719 100 -125.09592 100 -127.11155 200 -137.09595 80 -155.1067 60 -171.10152 70 -223.20584 120 -251.20132 210 -267.19644 1000 -267.23218 60 -268.19986 190 -269.21246 280 -269.24811 100 - -NAME: 1-hydroxyanthraquinone -PRECURSORMZ: 223.04006958007807 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O3 -Ontology: Anthraquinones -INCHIKEY: BTLXPCBPYBNQNR-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 149.761344 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -223.02805 110 -223.03931 1000 -224.04716 420 -225.05536 60 - -NAME: 1-hydroxyanthraquinone -PRECURSORMZ: 223.04006958007807 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O3 -Ontology: Anthraquinones -INCHIKEY: BTLXPCBPYBNQNR-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 149.761344 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.02803 110 -223.03931 1000 -224.04659 300 - -NAME: 1-hydroxyanthraquinone -PRECURSORMZ: 223.04006958007807 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O3 -Ontology: Anthraquinones -INCHIKEY: BTLXPCBPYBNQNR-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 149.761344 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -195.0443 250 -223.02815 100 -223.03937 1000 -224.04434 180 - -NAME: 4-Hydroxyquinoline-2-carboxylic acid -PRECURSORMZ: 188.0353240966797 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO3 -Ontology: Quinoline carboxylic acids -INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C=2C=CC=CC2N1 -RETENTIONTIME: -CCS: 137.578899 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -144.04428 1000 -145.04765 90 -188.03448 90 - -NAME: 4-Hydroxyquinoline-2-carboxylic acid -PRECURSORMZ: 188.0353240966797 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO3 -Ontology: Quinoline carboxylic acids -INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C=2C=CC=CC2N1 -RETENTIONTIME: -CCS: 137.578899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.0443 1000 -145.04758 90 - -NAME: 4-Hydroxyquinoline-2-carboxylic acid -PRECURSORMZ: 188.0353240966797 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO3 -Ontology: Quinoline carboxylic acids -INCHIKEY: HCZHHEIFKROPDY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C=2C=CC=CC2N1 -RETENTIONTIME: -CCS: 137.578899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.04428 1000 -145.04758 90 - -NAME: Clomipramine -PRECURSORMZ: 313.147705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23ClN2 -Ontology: Dibenzazepines -INCHIKEY: GDLIGKIOYRNHDA-UHFFFAOYSA-N -SMILES: ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C -RETENTIONTIME: -CCS: 180.9750286 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.0125 170 -61.98702 100 -91.02079 450 -92.92673 220 -94.92381 150 -96.95885 160 -119.94581 110 -134.89346 140 -160.84111 70 -162.83908 50 -183.01132 50 -255.23305 80 -265.14798 80 -293.17929 150 -297.15311 220 -309.17395 60 -311.16888 850 -312.17218 160 -325.18445 1000 -326.18777 200 - -NAME: Clomipramine -PRECURSORMZ: 313.147705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23ClN2 -Ontology: Dibenzazepines -INCHIKEY: GDLIGKIOYRNHDA-UHFFFAOYSA-N -SMILES: ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C -RETENTIONTIME: -CCS: 180.9750286 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.0125 230 -61.98701 210 -74.98944 130 -91.0208 480 -92.92675 290 -93.00005 70 -94.92381 190 -96.95882 510 -115.91951 80 -119.94579 90 -134.89349 170 -136.89064 60 -149.00856 50 -160.84108 100 -162.83824 80 -183.01132 630 -184.01967 60 -197.02718 90 -221.15433 60 -255.2328 70 -265.14798 70 -293.17917 50 -297.15298 170 -311.16882 740 -312.17209 140 -325.18439 1000 -326.18774 200 - -NAME: Clomipramine -PRECURSORMZ: 313.147705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23ClN2 -Ontology: Dibenzazepines -INCHIKEY: GDLIGKIOYRNHDA-UHFFFAOYSA-N -SMILES: ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C -RETENTIONTIME: -CCS: 180.9750286 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01252 90 -61.98703 130 -74.98946 150 -79.95603 70 -91.02081 100 -92.92676 90 -93.00005 90 -94.92379 60 -96.95882 310 -134.89354 70 -160.84109 50 -183.01135 1000 -184.01454 60 -197.02719 160 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.00255 300 -178.99767 250 -301.03513 1000 -302.03851 160 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.01259 90 -121.02825 170 -151.00253 1000 -152.00586 70 -178.99767 470 -273.04056 80 -301.03537 500 -302.03867 80 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.02266 50 -65.00191 100 -83.0125 80 -107.01257 260 -121.02824 250 -151.00259 1000 -152.00571 60 -178.99767 230 -301.0351 110 - -NAME: 2-hydroxyquinoline -PRECURSORMZ: 144.0454864501953 -PRECURSORTYPE: [M-H]- -FORMULA: C9H7NO -Ontology: Hydroquinolones -INCHIKEY: LISFMEBWQUVKPJ-UHFFFAOYSA-N -SMILES: OC=1N=C2C=CC=CC2=CC1 -RETENTIONTIME: -CCS: 127.1060635 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.04433 1000 -145.04759 110 - -NAME: 2-hydroxyquinoline -PRECURSORMZ: 144.0454864501953 -PRECURSORTYPE: [M-H]- -FORMULA: C9H7NO -Ontology: Hydroquinolones -INCHIKEY: LISFMEBWQUVKPJ-UHFFFAOYSA-N -SMILES: OC=1N=C2C=CC=CC2=CC1 -RETENTIONTIME: -CCS: 127.1060635 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.04433 1000 -145.04765 110 - -NAME: 2-hydroxyquinoline -PRECURSORMZ: 144.0454864501953 -PRECURSORTYPE: [M-H]- -FORMULA: C9H7NO -Ontology: Hydroquinolones -INCHIKEY: LISFMEBWQUVKPJ-UHFFFAOYSA-N -SMILES: OC=1N=C2C=CC=CC2=CC1 -RETENTIONTIME: -CCS: 127.1060635 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -116.04935 70 -144.04434 1000 -145.04767 110 - -NAME: 2-hydroxycinnamic acid -PRECURSORMZ: 163.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O3 -Ontology: Hydroxycinnamic acids -INCHIKEY: PMOWTIHVNWZYFI-AATRIKPKSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1O -RETENTIONTIME: -CCS: 131.5885777 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.04897 1000 -120.05231 80 -163.039 50 - -NAME: 2-hydroxycinnamic acid -PRECURSORMZ: 163.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O3 -Ontology: Hydroxycinnamic acids -INCHIKEY: PMOWTIHVNWZYFI-AATRIKPKSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1O -RETENTIONTIME: -CCS: 131.5885777 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.04899 1000 -120.05232 80 - -NAME: 2-hydroxycinnamic acid -PRECURSORMZ: 163.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C9H8O3 -Ontology: Hydroxycinnamic acids -INCHIKEY: PMOWTIHVNWZYFI-AATRIKPKSA-N -SMILES: O=C(O)C=CC=1C=CC=CC1O -RETENTIONTIME: -CCS: 131.5885777 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.04898 1000 -120.05231 80 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04016 1000 -286.04373 160 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0401 1000 -286.04349 160 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04031 1000 -286.04358 160 - -NAME: Genistein -PRECURSORMZ: 269.0455627441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04541 1000 -270.04868 160 - -NAME: Genistein -PRECURSORMZ: 269.0455627441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04553 1000 -270.0488 160 - -NAME: Genistein -PRECURSORMZ: 269.0455627441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02834 50 -269.04559 1000 -270.04889 160 - -NAME: myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -137.02324 60 -151.0025 100 -178.99768 230 -316.02176 50 -317.03021 1000 -318.03351 160 - -NAME: myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.01259 60 -137.02319 570 -151.00249 1000 -152.00566 60 -178.99768 960 -180.00102 80 -192.00568 60 -271.02475 50 -287.01953 90 -317.03006 690 -318.03339 110 - -NAME: myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -65.0019 70 -83.01251 60 -107.01257 190 -109.02823 130 -137.02328 610 -151.00261 1000 -152.00558 60 -165.01846 50 -178.99765 410 -271.02478 60 -317.02982 60 - -NAME: tricetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.03519 1000 -302.0386 160 - -NAME: tricetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -149.02335 290 -151.00266 170 -191.03429 80 -215.03453 60 -301.03522 1000 -302.03867 160 - -NAME: tricetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.00195 110 -83.01254 50 -107.01261 130 -149.02344 1000 -150.02675 80 -151.00267 130 -191.03433 60 - -NAME: 1-Hydroxy-2-naphthoic acid -PRECURSORMZ: 187.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O3 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: SJJCQDRGABAVBB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=2C=CC=CC2C1O -RETENTIONTIME: -CCS: 138.562228 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF000709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -143.04903 780 -144.05232 80 -187.03909 1000 -188.04248 110 - -NAME: 1-Hydroxy-2-naphthoic acid -PRECURSORMZ: 187.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O3 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: SJJCQDRGABAVBB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=2C=CC=CC2C1O -RETENTIONTIME: -CCS: 138.562228 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -143.04897 1000 -144.05229 100 -187.03909 400 - -NAME: 1-Hydroxy-2-naphthoic acid -PRECURSORMZ: 187.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O3 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: SJJCQDRGABAVBB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=2C=CC=CC2C1O -RETENTIONTIME: -CCS: 138.562228 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -143.04901 1000 -144.05229 100 -187.03911 90 - -NAME: austadiol -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Azaphilones -INCHIKEY: QVMUHZHZYCDMAI-RYUDHWBXSA-N -SMILES: O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC12)C -RETENTIONTIME: -CCS: 158.4859681 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 250 -113.02319 130 -131.04907 80 -133.02835 120 -135.04405 120 -145.02841 60 -145.06483 50 -146.03633 70 -147.04407 360 -165.05472 110 -173.02348 170 -173.05991 60 -174.0316 240 -175.03926 1000 -176.04247 110 -189.05508 120 -217.05022 80 -235.06097 340 - -NAME: austadiol -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Azaphilones -INCHIKEY: QVMUHZHZYCDMAI-RYUDHWBXSA-N -SMILES: O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC12)C -RETENTIONTIME: -CCS: 158.4859681 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01249 420 -73.02819 60 -79.95601 70 -85.0282 140 -107.04899 60 -113.02319 190 -119.04902 240 -121.06466 50 -123.04402 60 -130.04129 70 -131.04907 170 -133.02834 210 -135.04404 220 -145.02841 340 -145.0648 90 -146.03641 210 -147.04408 850 -148.0473 80 -161.02342 60 -161.05972 70 -163.03911 60 -165.05472 180 -172.01564 50 -173.02348 470 -173.05994 50 -174.03165 480 -175.03935 1000 -176.04247 110 -189.05513 110 -191.03424 60 -202.02661 60 -217.0502 50 -235.06088 80 - -NAME: austadiol -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Azaphilones -INCHIKEY: QVMUHZHZYCDMAI-RYUDHWBXSA-N -SMILES: O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC12)C -RETENTIONTIME: -CCS: 158.4859681 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.0125 410 -79.95603 110 -85.02821 170 -93.03329 60 -107.04897 170 -113.02323 60 -117.03341 130 -119.04903 740 -120.05231 60 -122.03613 70 -123.04396 100 -130.04129 140 -131.0491 130 -133.02835 170 -135.04405 140 -145.02843 1000 -146.03673 270 -147.04416 640 -148.0473 70 -163.03912 50 -165.05484 50 -172.01569 160 -173.02354 390 -174.03186 250 -175.03967 160 - -NAME: (1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-2-yl acetate -PRECURSORMZ: 515.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O9 -Ontology: Xanthenes -INCHIKEY: JVCNHGXAVMINTN-QBNAFFQBSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(OC(=O)C)C56OC(OC)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: 230.0865321 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01249 440 -61.98701 920 -78.9846 90 -79.95605 90 -80.96389 90 -94.97955 190 -96.9588 270 -110.95673 90 -115.91947 340 -116.91985 50 -116.92724 130 -126.95172 60 -128.03418 50 -130.94299 120 -152.99484 100 -171.10182 50 -205.01366 1000 -206.017 100 -207.02913 60 -248.07979 100 -255.23293 180 -264.95703 50 -283.26425 70 -311.16873 80 -325.18414 60 -339.19977 70 -515.19202 270 -516.19586 80 - -NAME: (1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-2-yl acetate -PRECURSORMZ: 515.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O9 -Ontology: Xanthenes -INCHIKEY: JVCNHGXAVMINTN-QBNAFFQBSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(OC(=O)C)C56OC(OC)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: 230.0865321 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0125 300 -61.98702 600 -78.98462 50 -79.95605 100 -80.96389 80 -94.97957 120 -96.95881 240 -99.92451 50 -110.95675 50 -115.91948 260 -116.92726 80 -184.00098 60 -205.01369 1000 -206.01698 100 -255.23294 80 - -NAME: (1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-2-yl acetate -PRECURSORMZ: 515.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O9 -Ontology: Xanthenes -INCHIKEY: JVCNHGXAVMINTN-QBNAFFQBSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(OC(=O)C)C56OC(OC)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: 230.0865321 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01249 410 -61.98702 1000 -63.96112 110 -78.95773 150 -78.98461 50 -79.95605 360 -80.96388 150 -89.03837 70 -94.97956 210 -96.9588 440 -99.92454 160 -105.03338 60 -110.95674 60 -115.91947 430 -116.91982 70 -116.92725 120 -121.99061 80 -133.02843 80 -161.02347 270 -177.01849 80 -183.01129 140 -184.00101 130 -191.03438 60 -197.02707 50 -205.01363 780 -206.01691 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 149.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O2 -Ontology: Catechols -INCHIKEY: FHEHIXJLCWUPCZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC=C -RETENTIONTIME: -CCS: 136.5137917 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.05231 60 -149.05971 1000 -150.06305 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 149.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O2 -Ontology: Catechols -INCHIKEY: FHEHIXJLCWUPCZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC=C -RETENTIONTIME: -CCS: 136.5137917 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -122.03614 60 -147.04414 70 -148.05214 130 -149.05974 1000 -150.06308 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 149.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O2 -Ontology: Catechols -INCHIKEY: FHEHIXJLCWUPCZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC=C -RETENTIONTIME: -CCS: 136.5137917 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.98943 60 -108.02045 120 -122.03614 310 -147.0441 210 -148.05197 430 -149.05981 1000 -150.06305 100 - -NAME: 3-(4-Hydroxyphenyl)-1-propanol -PRECURSORMZ: 151.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NJCVPQRHRKYSAZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCCO -RETENTIONTIME: -CCS: 138.0592987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -106.04115 130 -118.89848 100 -136.01546 70 -151.07536 1000 -152.07864 90 - -NAME: 3-(4-Hydroxyphenyl)-1-propanol -PRECURSORMZ: 151.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NJCVPQRHRKYSAZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCCO -RETENTIONTIME: -CCS: 138.0592987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -95.04892 50 -106.04113 390 -108.02042 50 -118.89847 180 -121.06464 80 -136.01543 120 -151.07541 1000 -152.07875 90 - -NAME: 3-(4-Hydroxyphenyl)-1-propanol -PRECURSORMZ: 151.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NJCVPQRHRKYSAZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCCO -RETENTIONTIME: -CCS: 138.0592987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -79.95602 190 -80.96384 110 -93.03332 80 -95.04897 150 -106.04118 1000 -107.04456 70 -107.04901 130 -108.02043 220 -118.89851 600 -119.89866 70 -120.89559 110 -121.0647 150 -121.9905 60 -123.04397 180 -130.04123 60 -136.01546 230 -151.07536 630 -152.07875 60 - -NAME: violaceol i -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: YRZXKRQRZJMBFT-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=CC(=CC(O)=C2O)C)C1O)C -RETENTIONTIME: -CCS: 173.1195374 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.02822 70 -123.0439 570 -137.0233 610 -138.03131 240 -139.03893 1000 -140.04228 70 -261.07684 60 - -NAME: violaceol i -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: YRZXKRQRZJMBFT-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=CC(=CC(O)=C2O)C)C1O)C -RETENTIONTIME: -CCS: 173.1195374 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.02821 190 -123.04395 660 -137.02325 430 -138.03114 340 -139.03893 1000 -140.04222 80 - -NAME: violaceol i -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: YRZXKRQRZJMBFT-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=CC(=CC(O)=C2O)C)C1O)C -RETENTIONTIME: -CCS: 173.1195374 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.05399 90 -81.03323 80 -93.03328 110 -109.02823 640 -121.02835 60 -123.04397 940 -124.04726 60 -137.02324 220 -138.03108 500 -139.03896 1000 -140.04222 70 - -NAME: Arabinofuranosyluracil -PRECURSORMZ: 243.062255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O6 -Ontology: Pyrimidine nucleosides -INCHIKEY: DRTQHJPVMGBUCF-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O -RETENTIONTIME: -CCS: 151.8583657 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98704 100 -66.03359 90 -82.02853 160 -110.02354 1000 -111.0188 50 -111.02689 50 -121.99061 50 -122.02358 70 -140.03429 120 -152.03439 180 -200.05586 110 - -NAME: Arabinofuranosyluracil -PRECURSORMZ: 243.062255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O6 -Ontology: Pyrimidine nucleosides -INCHIKEY: DRTQHJPVMGBUCF-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O -RETENTIONTIME: -CCS: 151.8583657 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98705 160 -66.0336 190 -82.02852 370 -110.02357 1000 -111.02693 60 -121.99064 80 -122.02361 110 -140.03427 70 -152.03435 110 - -NAME: Arabinofuranosyluracil -PRECURSORMZ: 243.062255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O6 -Ontology: Pyrimidine nucleosides -INCHIKEY: DRTQHJPVMGBUCF-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O -RETENTIONTIME: -CCS: 151.8583657 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98704 390 -66.03359 430 -68.01287 110 -71.01255 60 -79.95609 100 -82.02853 1000 -94.02858 100 -110.02353 630 -121.99065 130 -122.02361 140 - -NAME: lucidin 3-O-beta-primveroside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Anthraquinones -INCHIKEY: NVKNRXOMCYTFJF-WFLOGZPDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C=C13)CO -RETENTIONTIME: -CCS: 247.8628298 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -237.05544 80 -251.03477 630 -252.03835 90 -265.0506 140 -269.0455 1000 -270.0488 140 - -NAME: lucidin 3-O-beta-primveroside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Anthraquinones -INCHIKEY: NVKNRXOMCYTFJF-WFLOGZPDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C=C13)CO -RETENTIONTIME: -CCS: 247.8628298 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -237.05536 110 -251.03482 1000 -252.03825 150 -269.04559 260 - -NAME: lucidin 3-O-beta-primveroside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Anthraquinones -INCHIKEY: NVKNRXOMCYTFJF-WFLOGZPDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C=C13)CO -RETENTIONTIME: -CCS: 247.8628298 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -195.04442 60 -209.0603 50 -223.03964 140 -236.04758 60 -237.05542 80 -251.03484 1000 -252.03819 150 - -NAME: (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid -PRECURSORMZ: 327.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: TUXHHVJPGQUPCF-DYVFJYSZSA-N -SMILES: O=C1OC(C(=O)O)(CC1)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: 199.6558083 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -124.0154 110 -221.19073 90 -239.20137 1000 -240.20485 150 -255.1965 200 -265.18097 430 -266.18427 70 -325.1843 90 -326.18756 70 - -NAME: (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid -PRECURSORMZ: 327.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: TUXHHVJPGQUPCF-DYVFJYSZSA-N -SMILES: O=C1OC(C(=O)O)(CC1)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: 199.6558083 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 100 -101.02311 90 -124.0154 500 -145.01326 50 -183.01141 60 -211.20634 180 -221.19063 220 -239.20137 1000 -240.20493 170 -255.19653 200 -265.18103 230 -325.18411 140 -326.18768 110 - -NAME: (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid -PRECURSORMZ: 327.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: TUXHHVJPGQUPCF-DYVFJYSZSA-N -SMILES: O=C1OC(C(=O)O)(CC1)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: 199.6558083 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 330 -71.0489 220 -80.02541 220 -101.02316 80 -124.0154 1000 -183.01126 730 -184.01466 170 -197.02705 350 -198.03087 70 -211.20596 80 - -NAME: cyclopenin -PRECURSORMZ: 293.0931701660156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O3 -Ontology: 1,4-benzodiazepines -INCHIKEY: APLKWZASYUZSBL-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=CC4)N1C -RETENTIONTIME: -CCS: 177.2191959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -102.03365 630 -121.02832 80 -159.05533 1000 -160.05872 90 -175.05042 70 -208.07634 150 -235.06355 70 - -NAME: cyclopenin -PRECURSORMZ: 293.0931701660156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O3 -Ontology: 1,4-benzodiazepines -INCHIKEY: APLKWZASYUZSBL-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=CC4)N1C -RETENTIONTIME: -CCS: 177.2191959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -92.04926 60 -102.03367 1000 -103.03702 70 -121.02833 50 -146.02362 60 -159.05539 410 -175.05048 50 -208.07631 150 -235.06369 60 - -NAME: cyclopenin -PRECURSORMZ: 293.0931701660156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O3 -Ontology: 1,4-benzodiazepines -INCHIKEY: APLKWZASYUZSBL-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=CC4)N1C -RETENTIONTIME: -CCS: 177.2191959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.95879 70 -102.03365 1000 -103.03701 70 -146.02367 70 -208.07629 140 - -NAME: 5,6-dihydropenicillic acid -PRECURSORMZ: 171.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O4 -Ontology: Butenolides -INCHIKEY: XMLBVCBGTUQJHY-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(C)C -RETENTIONTIME: -CCS: 140.118045 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -95.04893 1000 -96.05227 60 -101.05954 80 - -NAME: 5,6-dihydropenicillic acid -PRECURSORMZ: 171.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O4 -Ontology: Butenolides -INCHIKEY: XMLBVCBGTUQJHY-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(C)C -RETENTIONTIME: -CCS: 140.118045 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -95.0489 1000 -96.05227 60 - -NAME: 5,6-dihydropenicillic acid -PRECURSORMZ: 171.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O4 -Ontology: Butenolides -INCHIKEY: XMLBVCBGTUQJHY-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(C)C -RETENTIONTIME: -CCS: 140.118045 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -95.04895 1000 -96.05225 50 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0822601318359 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -58.02848 310 -70.0285 140 -91.05402 200 -147.04408 300 -164.07074 1000 -165.0741 100 -206.08171 160 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0822601318359 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -58.0285 570 -70.0285 140 -72.00777 100 -91.05404 350 -147.0441 550 -164.07076 1000 -165.07414 90 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0822601318359 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -58.02848 1000 -70.0285 80 -72.00779 270 -91.05403 330 -103.05411 50 -147.0441 660 -148.04742 60 -164.07076 280 - -NAME: purpactin A -PRECURSORMZ: 413.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O7 -Ontology: Diarylethers -INCHIKEY: NUYFKDBCHFKOBT-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(OC(=O)C)CC(C)C)C -RETENTIONTIME: -CCS: 214.1157722 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01249 380 -135.04399 1000 -136.04733 80 - -NAME: purpactin A -PRECURSORMZ: 413.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O7 -Ontology: Diarylethers -INCHIKEY: NUYFKDBCHFKOBT-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(OC(=O)C)CC(C)C)C -RETENTIONTIME: -CCS: 214.1157722 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01249 450 -107.04898 110 -135.04399 1000 -136.04732 80 - -NAME: purpactin A -PRECURSORMZ: 413.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O7 -Ontology: Diarylethers -INCHIKEY: NUYFKDBCHFKOBT-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(OC(=O)C)CC(C)C)C -RETENTIONTIME: -CCS: 214.1157722 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01249 840 -107.04897 760 -135.04402 1000 -136.04739 70 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.09315490722662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 158.0781205 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.02849 210 -70.0285 210 -74.02345 1000 -98.02348 210 -116.03413 210 -116.04937 180 -159.09187 70 -201.10278 120 -203.082 960 -204.08565 110 -245.09296 140 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.09315490722662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 158.0781205 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -58.02848 300 -70.02851 120 -72.0078 60 -74.02343 1000 -98.0235 250 -116.03415 60 -116.04941 320 -142.06519 80 -159.0918 90 -203.08211 410 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.09315490722662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 158.0781205 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -58.02849 400 -72.0078 80 -74.02344 1000 -98.02349 280 -116.04942 560 -130.06517 80 -142.06516 140 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 262.1237182617188 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO -Ontology: Carbazoles -INCHIKEY: GAEQWKVGMHUUKO-UHFFFAOYSA-N -SMILES: O1C=2C(C=CC1(C)C)=C3NC=4C=CC=CC4C3=CC2C -RETENTIONTIME: -CCS: 173.2730022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -246.09218 330 -247.09744 80 -262.12366 1000 -263.12714 190 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 262.1237182617188 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO -Ontology: Carbazoles -INCHIKEY: GAEQWKVGMHUUKO-UHFFFAOYSA-N -SMILES: O1C=2C(C=CC1(C)C)=C3NC=4C=CC=CC4C3=CC2C -RETENTIONTIME: -CCS: 173.2730022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000860; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -246.09219 800 -247.09799 210 -262.12369 1000 -263.12717 190 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 262.1237182617188 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO -Ontology: Carbazoles -INCHIKEY: GAEQWKVGMHUUKO-UHFFFAOYSA-N -SMILES: O1C=2C(C=CC1(C)C)=C3NC=4C=CC=CC4C3=CC2C -RETENTIONTIME: -CCS: 173.2730022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -222.092 110 -232.07663 190 -244.11292 110 -246.09222 1000 -247.09572 180 - -NAME: raspberry ketone -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: SFUCGABQOMYVJW-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)C -RETENTIONTIME: -CCS: 139.3097986 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -99.92452 70 -106.04112 110 -115.91945 60 -121.06465 50 -149.00842 910 -150.0074 70 -164.83517 60 -165.03989 210 -165.09106 1000 -166.09439 100 - -NAME: raspberry ketone -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: SFUCGABQOMYVJW-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)C -RETENTIONTIME: -CCS: 139.3097986 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -74.9894 90 -99.92453 80 -106.04112 220 -115.91946 60 -121.06466 70 -149.00842 1000 -150.0074 80 -165.03987 60 -165.09105 610 -166.09436 60 - -NAME: raspberry ketone -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: SFUCGABQOMYVJW-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)C -RETENTIONTIME: -CCS: 139.3097986 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98699 60 -74.98943 300 -79.95602 70 -91.02074 140 -93.00002 130 -93.03326 70 -96.95879 70 -99.92448 110 -106.04111 210 -115.91946 70 -149.00853 1000 -150.00728 80 -165.09114 130 - -NAME: 1,2-Propanediol, 3-(1,3-benzodioxol-5-yl)- -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Benzodioxoles -INCHIKEY: FYDVPEVHFUBOJG-UHFFFAOYSA-N -SMILES: OCC(O)CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 148.7552866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95877 1000 - -NAME: 1,2-Propanediol, 3-(1,3-benzodioxol-5-yl)- -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Benzodioxoles -INCHIKEY: FYDVPEVHFUBOJG-UHFFFAOYSA-N -SMILES: OCC(O)CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 148.7552866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95878 1000 - -NAME: 1,2-Propanediol, 3-(1,3-benzodioxol-5-yl)- -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Benzodioxoles -INCHIKEY: FYDVPEVHFUBOJG-UHFFFAOYSA-N -SMILES: OCC(O)CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 148.7552866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95876 1000 - -NAME: nortrachelogenin -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: ZITBJWXLODLDRH-UHFFFAOYSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 191.3171436 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -99.00748 920 -109.02821 210 -122.03613 210 -123.04391 190 -136.0518 130 -137.05978 70 -147.04402 110 -149.05975 70 -164.04692 150 -179.07047 1000 -180.07378 100 -207.06569 50 -221.0451 60 -237.0766 60 -327.12387 80 - -NAME: nortrachelogenin -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: ZITBJWXLODLDRH-UHFFFAOYSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 191.3171436 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.01248 100 -99.00746 1000 -109.02821 150 -121.02822 60 -122.03609 290 -123.04388 150 -136.05185 150 -147.04408 140 -148.05212 60 -149.05991 50 -163.03903 170 -164.04698 490 -179.0705 680 -180.07384 60 - -NAME: nortrachelogenin -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: ZITBJWXLODLDRH-UHFFFAOYSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 191.3171436 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01248 250 -99.00747 880 -108.02042 200 -109.02818 240 -121.02823 320 -122.03609 510 -123.04388 220 -135.04395 510 -136.05194 120 -146.03632 70 -147.04408 310 -148.05206 110 -163.03905 1000 -164.04716 700 -165.05032 60 -175.03909 70 -176.04686 50 -179.07065 90 - -NAME: Dactinomycin -PRECURSORMZ: 1253.6212158203123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-UHFFFAOYSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 75 -130.08626 540 -139.05028 70 -164.07086 120 -167.08174 230 -181.09758 80 -193.09756 100 -195.11327 720 -196.11679 50 -207.07698 150 -217.09769 60 -248.14032 60 -266.151 130 -279.11386 110 -280.16656 590 -281.17038 60 -321.11121 60 -322.11954 180 -332.16162 140 -336.10059 60 -346.1066 90 -347.11481 290 -349.1882 90 -361.22467 110 -364.11734 90 -365.12537 390 -366.1076 90 -376.13135 170 -379.23511 230 -385.1308 50 -387.14621 310 -402.18256 50 -403.14069 100 -404.14859 90 -405.15613 130 -429.14636 60 -431.13593 740 -432.13977 140 -442.18774 80 -448.16284 50 -474.17853 80 -475.18521 70 -484.19913 50 -486.21463 780 -487.21878 160 -488.19339 160 -502.20953 210 -503.21658 140 -512.19385 60 -530.20435 180 -544.25665 190 -554.24078 60 -572.2514 1000 -573.25452 280 -599.26599 90 -615.25677 100 -616.26355 60 -654.30743 160 -655.30511 60 -670.30396 210 -671.30829 150 -672.3161 120 -681.26935 70 -697.28711 50 -698.29462 540 -699.29749 170 -702.36414 280 -703.36865 100 -716.3056 70 -728.33521 50 -756.36218 80 -769.37384 120 -783.38916 60 -784.39392 230 -785.40088 520 -786.40521 170 - -NAME: Dactinomycin -PRECURSORMZ: 1253.6212158203123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-UHFFFAOYSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 70 -100.03909 60 -126.05486 50 -127.08659 90 -130.08626 720 -139.05026 200 -141.06586 90 -164.07082 200 -167.04538 90 -167.0817 350 -181.09746 250 -183.11317 80 -193.09753 100 -195.07681 80 -195.11328 870 -196.11655 60 -207.07698 60 -239.08244 220 -266.15121 130 -279.11392 280 -280.16684 820 -281.16992 90 -292.10938 90 -293.08008 90 -294.08838 60 -319.08353 60 -320.10391 310 -321.11136 410 -322.11963 480 -323.12436 60 -332.14084 170 -334.11969 100 -336.10059 120 -338.11508 70 -345.09943 60 -346.10611 270 -347.11499 1000 -348.11719 120 -349.14252 60 -352.0939 110 -358.12012 50 -359.11554 60 -363.11011 80 -364.11789 180 -365.12531 500 -366.10849 50 -375.10995 60 -377.12576 90 -379.23544 180 -385.1308 200 -387.14661 670 -388.15109 110 -403.10501 60 -403.14108 180 -404.14932 200 -405.15704 400 -406.16129 70 -431.13599 310 -432.13934 50 -442.18851 50 -458.18369 90 -460.16312 70 -474.17856 80 -486.21512 420 -487.21848 90 -488.19391 250 -502.21002 160 -503.21655 70 -544.25793 60 -572.24994 90 -599.26385 60 - -NAME: Dactinomycin -PRECURSORMZ: 1253.6212158203123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-UHFFFAOYSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -124.02669 140 -127.08659 120 -130.08624 310 -138.04251 50 -139.05023 330 -152.05829 60 -167.04533 210 -167.08179 110 -168.08961 100 -181.09747 70 -183.1132 110 -195.07684 400 -195.11331 180 -212.0713 90 -222.08827 110 -224.05894 80 -236.05881 80 -237.06683 340 -239.0824 360 -249.06677 50 -250.07484 190 -251.08249 130 -262.06201 100 -263.08282 80 -264.07764 130 -276.07758 80 -277.08508 70 -277.09909 70 -278.06985 80 -279.07767 80 -279.11395 70 -280.16684 180 -292.07236 140 -292.10947 120 -293.07935 140 -294.08838 120 -304.07272 90 -305.07925 100 -306.08795 190 -307.09564 90 -318.08917 80 -319.08197 140 -320.10431 870 -321.11111 500 -322.11935 290 -332.0907 120 -334.11993 170 -338.11493 60 -345.0997 130 -346.10583 250 -347.11505 1000 -348.11771 100 -348.13736 50 -352.0939 110 -359.11502 50 -365.1257 60 -370.10703 120 -385.13101 100 -387.14618 100 -405.1571 120 - -NAME: thielavin B -PRECURSORMZ: 565.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H34O10 -Ontology: Depsides and depsidones -INCHIKEY: UULGWGARYDGVBM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=C(C(OC(=O)C=2C(OC)=C(C(OC(=O)C3=C(O)C(=C(O)C=C3C)C)=C(C2C)C)C)=C(C1C)C)C -RETENTIONTIME: -CCS: 266.9075237 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -119.049 440 -163.03906 1000 -164.04245 80 -165.09114 370 -181.04973 250 -209.08128 470 -210.08466 50 - -NAME: thielavin B -PRECURSORMZ: 565.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H34O10 -Ontology: Depsides and depsidones -INCHIKEY: UULGWGARYDGVBM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=C(C(OC(=O)C=2C(OC)=C(C(OC(=O)C3=C(O)C(=C(O)C=C3C)C)=C(C2C)C)C)=C(C1C)C)C -RETENTIONTIME: -CCS: 266.9075237 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -119.04899 1000 -120.05228 80 -137.05963 70 -150.06752 160 -163.03903 610 -164.04248 50 -165.09111 730 -166.09442 70 -181.04974 200 -209.08124 150 - -NAME: thielavin B -PRECURSORMZ: 565.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H34O10 -Ontology: Depsides and depsidones -INCHIKEY: UULGWGARYDGVBM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=C(C(OC(=O)C=2C(OC)=C(C(OC(=O)C3=C(O)C(=C(O)C=C3C)C)=C(C2C)C)C)=C(C1C)C)C -RETENTIONTIME: -CCS: 266.9075237 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95876 70 -119.04898 1000 -120.05235 70 -137.05962 110 -150.06755 600 -163.03906 80 -165.09111 300 - -NAME: matairesinol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: MATGKVZWFZHCLI-LSDHHAIUSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 189.0112468 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -83.01252 1000 -121.02831 80 -122.03613 130 -123.04395 80 -136.05177 70 -137.05966 240 -147.04402 70 -209.08139 50 -221.08151 70 -342.11081 100 -357.1344 90 - -NAME: matairesinol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: MATGKVZWFZHCLI-LSDHHAIUSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 189.0112468 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.0125 1000 -121.02834 100 -122.03613 260 -123.04403 70 -136.05183 80 -137.05972 140 -147.04402 60 - -NAME: matairesinol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: MATGKVZWFZHCLI-LSDHHAIUSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 189.0112468 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -55.01756 160 -83.0125 1000 -121.0283 230 -122.03613 460 -147.04405 60 -161.05981 50 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Alkyl-phenylketones -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -110.95674 60 -123.04396 90 -147.04401 650 -148.04735 60 -149.02328 160 -191.03429 1000 -192.03763 100 -193.08633 450 -194.08969 50 -195.06554 860 -196.069 90 -221.04507 70 -237.07658 720 -238.08003 90 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Alkyl-phenylketones -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -81.03323 90 -103.05405 80 -105.03333 100 -110.95674 70 -119.04901 60 -123.04394 260 -147.04407 1000 -148.04735 90 -149.02333 250 -151.07539 50 -191.03424 740 -192.0376 70 -193.08629 250 -195.06563 800 -196.06897 80 -221.04503 70 -237.07648 120 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Alkyl-phenylketones -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -63.02266 60 -65.00194 230 -79.05399 110 -81.03324 620 -103.05408 430 -105.03335 650 -107.01262 60 -110.95676 140 -111.04394 70 -119.04901 220 -121.06468 80 -122.03616 160 -123.04398 670 -135.04407 50 -146.03621 80 -147.00778 60 -147.04404 1000 -148.04733 90 -149.0233 510 -151.07544 50 -153.05463 100 -191.03432 280 -195.06566 270 - -NAME: 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: QZUDEXAHKXCIDG-NUUDRHLNSA-N -SMILES: O=C1OC=2C(O)=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C -RETENTIONTIME: -CCS: 201.665626 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 210 -71.01249 110 -89.02309 90 -101.02314 70 -243.06598 1000 -244.06946 140 -261.07684 60 - -NAME: 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: QZUDEXAHKXCIDG-NUUDRHLNSA-N -SMILES: O=C1OC=2C(O)=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C -RETENTIONTIME: -CCS: 201.665626 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 360 -71.01249 160 -89.02309 70 -101.02316 50 -227.0345 170 -243.06599 1000 -244.06946 140 -261.07693 60 - -NAME: 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: QZUDEXAHKXCIDG-NUUDRHLNSA-N -SMILES: O=C1OC=2C(O)=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C -RETENTIONTIME: -CCS: 201.665626 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 830 -71.0125 290 -85.02818 70 -227.03453 1000 -228.03793 130 -243.06596 430 -244.06949 60 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 269.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: GKHCBYYBLTXYEV-UJPOAAIJSA-N -SMILES: OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 165.3250121 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01756 110 -57.03321 80 -59.01249 710 -71.01249 1000 -73.02815 460 -83.0125 220 -85.02818 620 -94.97955 70 -95.01253 110 -99.0075 150 -101.02312 770 -113.02319 370 -269.12173 520 -269.21283 70 -269.24866 280 -270.12509 80 -270.25214 50 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 269.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: GKHCBYYBLTXYEV-UJPOAAIJSA-N -SMILES: OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 165.3250121 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01756 200 -57.03321 130 -59.01248 1000 -71.01249 960 -73.02814 380 -79.956 80 -80.96384 60 -83.0125 270 -85.02815 670 -94.97952 80 -95.01252 100 -98.95464 50 -99.00749 110 -101.0231 510 -113.02319 180 -197.02699 90 -198.03517 70 -269.12164 430 -269.24869 110 -270.12509 60 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 269.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: GKHCBYYBLTXYEV-UJPOAAIJSA-N -SMILES: OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 165.3250121 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01757 290 -57.03321 130 -59.01249 1000 -61.98702 50 -71.01248 630 -72.99176 60 -73.02817 170 -79.95602 170 -80.96384 80 -83.01251 140 -85.02818 300 -94.97957 90 -98.95465 80 -99.92451 70 -101.02313 100 -183.0112 120 -197.02701 500 -198.03519 70 -269.12195 60 - -NAME: rabelomycin -PRECURSORMZ: 337.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O6 -Ontology: Angucyclines -INCHIKEY: JJOLHRYZQSDLSA-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13 -RETENTIONTIME: -CCS: 181.8114224 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -253.05057 110 -295.06113 380 -296.06464 60 -319.06116 50 -322.04816 150 -337.07184 1000 -338.07581 230 -339.08755 60 - -NAME: rabelomycin -PRECURSORMZ: 337.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O6 -Ontology: Angucyclines -INCHIKEY: JJOLHRYZQSDLSA-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13 -RETENTIONTIME: -CCS: 181.8114224 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -253.05035 350 -266.05844 100 -277.05042 100 -280.03754 120 -291.06619 50 -293.04553 60 -294.05331 140 -295.06088 1000 -296.06451 170 -309.07663 50 -319.06085 130 -320.06787 80 -322.04803 550 -323.052 120 -337.07162 530 -338.07568 110 -339.19974 60 - -NAME: rabelomycin -PRECURSORMZ: 337.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O6 -Ontology: Angucyclines -INCHIKEY: JJOLHRYZQSDLSA-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13 -RETENTIONTIME: -CCS: 181.8114224 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -183.01134 120 -224.04755 280 -225.05539 140 -238.06328 90 -249.0555 100 -251.03488 250 -252.04263 1000 -253.05045 840 -254.05409 100 -265.05063 570 -266.05814 470 -267.02979 50 -267.06522 140 -276.04282 120 -277.05057 420 -278.05692 150 -279.02991 600 -280.03735 590 -281.04117 90 -291.06631 160 -293.04553 680 -294.0506 170 -295.06128 410 -296.06522 70 -319.06119 120 -320.06802 70 -322.04819 300 -323.0524 60 - -NAME: arthrobactin -PRECURSORMZ: 475.2409362792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O9 -Ontology: Hydroxy fatty acids -INCHIKEY: BPEXJHGGARTCIR-UHFFFAOYSA-N -SMILES: O=C(O)C(O)(CC(O)=NCCCCCN(O)C(=O)C)CC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: 228.3319871 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01246 1000 -110.02345 260 -169.09726 90 -193.0974 100 -229.11888 160 -253.11914 550 -254.12277 70 - -NAME: arthrobactin -PRECURSORMZ: 475.2409362792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O9 -Ontology: Hydroxy fatty acids -INCHIKEY: BPEXJHGGARTCIR-UHFFFAOYSA-N -SMILES: O=C(O)C(O)(CC(O)=NCCCCCN(O)C(=O)C)CC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: 228.3319871 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01247 1000 -110.02346 400 -193.0975 70 -253.11925 70 - -NAME: arthrobactin -PRECURSORMZ: 475.2409362792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O9 -Ontology: Hydroxy fatty acids -INCHIKEY: BPEXJHGGARTCIR-UHFFFAOYSA-N -SMILES: O=C(O)C(O)(CC(O)=NCCCCCN(O)C(=O)C)CC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: 228.3319871 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01246 1000 -110.02346 410 - -NAME: 5-O-methyllicoricidin -PRECURSORMZ: 437.23333740234386 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O5 -Ontology: 7-O-methylated isoflavonoids -INCHIKEY: GDAAEAXMNLVRCZ-SFHVURJKSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(OC)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 242.8783578 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -177.09114 300 -189.09123 60 -203.10692 1000 -204.11035 120 -215.10709 210 -219.10202 80 -221.11771 160 -247.1335 130 -405.20682 60 -437.2327 170 - -NAME: 5-O-methyllicoricidin -PRECURSORMZ: 437.23333740234386 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O5 -Ontology: 7-O-methylated isoflavonoids -INCHIKEY: GDAAEAXMNLVRCZ-SFHVURJKSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(OC)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 242.8783578 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -109.06454 60 -134.03607 100 -147.04408 70 -148.0519 110 -177.09114 290 -189.09122 60 -203.07077 100 -203.10692 1000 -204.11035 120 -205.08635 80 -215.10707 130 -217.08633 180 -219.10201 130 -221.11774 110 -247.13351 70 - -NAME: 5-O-methyllicoricidin -PRECURSORMZ: 437.23333740234386 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O5 -Ontology: 7-O-methylated isoflavonoids -INCHIKEY: GDAAEAXMNLVRCZ-SFHVURJKSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(OC)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 242.8783578 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -61.98697 90 -79.05392 100 -91.05395 110 -96.95877 130 -107.04892 340 -108.02037 240 -109.02822 160 -109.06462 570 -115.91948 50 -121.02818 310 -122.03607 430 -133.02826 230 -134.03612 340 -135.04402 150 -136.01546 100 -147.04395 610 -148.01537 50 -148.05194 570 -149.02324 140 -149.06 50 -151.03891 150 -159.04404 400 -159.11685 60 -160.05205 120 -161.02342 90 -161.05981 110 -162.03111 110 -163.03902 230 -163.07545 50 -173.05994 170 -173.09631 140 -174.0313 50 -175.03918 90 -175.07552 130 -176.08344 150 -177.05479 100 -177.09137 340 -187.03931 70 -187.07556 90 -189.0549 130 -189.09145 220 -191.07062 300 -201.09123 60 -203.07074 450 -203.10704 780 -204.07848 100 -204.11046 90 -205.0864 210 -217.08641 1000 -218.08998 120 -219.10211 130 - -NAME: 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Lignan lactones -INCHIKEY: JGGWNGRBXJWAOC-UHFFFAOYSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 195.4062575 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -139.03894 70 -159.04411 90 -161.05981 60 -173.06001 120 -190.063 60 -201.05516 100 -257.04559 90 -297.07684 130 -311.09256 80 -312.10001 60 -325.07184 120 -339.08734 80 -340.0946 70 -341.06671 200 -356.09027 300 -357.09354 60 -369.06165 250 -370.10547 80 -371.11349 290 -372.11697 60 -384.08499 400 -385.08853 80 -399.10846 1000 -400.11194 220 - -NAME: 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Lignan lactones -INCHIKEY: JGGWNGRBXJWAOC-UHFFFAOYSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 195.4062575 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000971; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 87 -121.02828 260 -122.03618 60 -123.00757 160 -124.01543 220 -125.02328 120 -137.02336 170 -138.03116 250 -139.03899 470 -149.02351 120 -150.03136 60 -151.03918 90 -159.0442 630 -161.05997 170 -171.04443 90 -172.05212 270 -173.06 910 -174.0314 60 -174.06334 80 -175.03926 280 -187.03922 250 -188.04709 100 -189.05502 130 -190.06277 280 -199.03955 90 -200.04735 250 -201.05513 510 -203.03445 110 -214.17575 100 -215.03445 50 -217.05023 170 -229.05011 60 -239.03479 60 -241.05026 210 -241.0867 80 -243.02969 100 -245.04526 90 -251.07126 110 -253.08687 60 -255.06599 80 -256.03745 170 -257.04538 770 -258.04904 80 -267.06613 100 -269.04584 100 -269.08191 180 -271.06107 290 -272.06772 60 -279.06604 390 -280.07123 60 -281.08176 90 -282.0531 90 -283.0607 80 -284.03278 60 -285.04031 290 -295.06116 210 -296.06897 300 -297.07663 800 -298.0806 150 -299.05618 190 -307.06116 310 -309.0405 50 -310.04816 90 -311.09229 370 -312.09869 120 -313.07202 150 -323.05621 480 -324.06265 240 -325.07166 490 -325.10791 70 -326.07599 80 -339.05161 250 -339.08698 280 -340.05756 90 -340.09381 100 -341.06644 1000 -342.07007 180 -351.05099 220 -354.07385 50 -355.08228 190 -356.09015 350 -369.06158 990 -370.06537 180 -370.10587 60 -371.11319 180 -383.07718 50 -384.08524 370 -399.10846 300 - -NAME: 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Lignan lactones -INCHIKEY: JGGWNGRBXJWAOC-UHFFFAOYSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 195.4062575 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 92 -68.99684 90 -93.03328 60 -109.02829 130 -121.02835 210 -122.03625 70 -123.00762 350 -124.01537 710 -125.02328 170 -137.02328 200 -138.03116 50 -139.03894 180 -143.04915 120 -147.04411 150 -149.02336 120 -158.03636 180 -159.04419 580 -161.02344 60 -171.0442 240 -172.05226 220 -173.05995 1000 -174.0314 70 -174.06325 60 -175.03925 400 -183.04428 100 -185.05997 70 -187.03943 200 -189.05501 50 -197.06009 110 -199.03951 230 -200.04709 150 -201.05515 240 -209.06032 110 -211.03947 370 -211.07582 90 -212.04745 80 -213.05519 180 -213.09154 70 -215.03439 70 -223.07597 210 -225.05547 210 -227.03465 330 -227.07082 60 -228.04176 100 -229.05034 230 -233.06047 80 -235.07634 70 -237.05527 100 -238.06335 70 -239.03488 410 -239.07088 190 -240.0424 270 -241.05016 170 -241.08681 140 -243.02969 80 -249.05562 140 -250.06281 50 -251.07124 360 -253.05058 230 -254.05727 70 -255.0298 240 -255.06567 70 -256.03772 510 -257.04553 400 -261.05569 120 -263.03491 100 -264.04245 130 -265.05035 130 -267.03003 80 -267.06616 210 -268.03741 60 -268.07297 70 -269.04541 60 -269.08185 110 -271.06094 50 -277.05072 220 -278.05811 210 -279.06628 370 -280.07144 50 -281.04572 310 -282.05264 180 -283.05988 50 -284.03265 120 -285.04013 50 -295.06128 430 -296.06845 290 -297.07541 100 -307.02478 50 -309.04013 110 -313.07178 80 -323.05612 310 -324.06287 170 -341.06644 80 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01249 60 -109.06459 70 -111.08031 60 -123.04391 100 -149.05974 90 -153.09106 130 -175.14833 130 -187.112 110 -191.07057 100 -191.14337 110 -217.15918 100 -219.13847 430 -220.14175 60 -229.12297 70 -231.10226 220 -235.13354 200 -261.1496 60 -263.12891 90 -273.1134 1000 -274.11676 160 -287.12881 60 -299.20148 160 -305.13956 240 -327.16022 100 -343.1915 850 -344.19479 180 -369.17053 70 -387.18121 630 -388.18469 140 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01248 100 -79.05397 60 -97.06459 60 -107.04896 110 -109.06461 80 -111.08028 140 -123.04395 330 -135.08046 50 -147.08044 70 -149.05972 210 -153.09106 240 -175.14824 150 -187.11206 190 -191.07056 180 -191.14345 170 -217.05019 120 -217.15927 130 -219.13864 500 -220.14191 60 -229.12309 140 -231.1024 200 -235.13383 140 -243.13893 90 -245.11824 60 -261.14972 60 -273.11328 1000 -274.11661 150 -287.12912 110 -299.20151 70 -327.16006 150 -343.19144 580 -344.19473 120 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -55.01758 120 -59.0125 220 -65.00195 150 -79.05398 630 -81.03328 90 -95.04893 50 -97.06457 160 -103.05407 100 -105.06972 270 -107.04897 850 -108.02039 360 -109.06463 100 -111.08028 400 -121.06471 150 -123.04391 1000 -129.0699 110 -131.04907 380 -135.08043 350 -145.06483 70 -147.08046 270 -149.05971 650 -153.09102 480 -157.06503 70 -165.01845 120 -171.08063 140 -173.05994 390 -175.03912 210 -177.12764 50 -187.11203 120 -191.07057 160 -199.07588 110 -201.05505 110 -201.12776 70 -203.10704 70 -217.05026 330 -217.08652 80 -219.13847 340 -227.10748 90 -229.12323 60 -243.06595 120 -243.13881 70 -245.11797 50 -257.08194 100 -273.11337 270 -285.11316 90 -299.12866 80 - -NAME: 7-O-Methylrosmanol -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Diterpene lactones -INCHIKEY: XNPVHIQPSAZTLC-APZTZJSISA-N -SMILES: O=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: 194.0667006 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF000997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -283.17032 1000 -284.17371 190 -300.17307 170 -315.16074 80 -315.19641 80 -329.17599 90 -359.15015 90 -359.18652 190 - -NAME: 7-O-Methylrosmanol -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Diterpene lactones -INCHIKEY: XNPVHIQPSAZTLC-APZTZJSISA-N -SMILES: O=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: 194.0667006 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF000998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.10745 80 -268.14691 60 -283.17029 1000 -284.17371 180 -300.17303 170 -315.16043 60 -329.17599 70 - -NAME: 7-O-Methylrosmanol -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Diterpene lactones -INCHIKEY: XNPVHIQPSAZTLC-APZTZJSISA-N -SMILES: O=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: 194.0667006 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF000999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.987 60 -79.95603 120 -96.95877 70 -110.95675 110 -201.09154 80 -203.10724 110 -212.08389 160 -213.09143 60 -214.09958 90 -225.09178 70 -227.10738 780 -228.11072 110 -229.08655 60 -232.07368 60 -239.10751 100 -240.1153 90 -253.12328 230 -255.1389 60 -267.1391 340 -268.14648 220 -269.15359 70 -283.1702 1000 -284.17374 190 -285.14957 70 -285.18637 110 -299.16537 70 -300.17264 80 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: Terpene glycosides -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 550 -68.99683 200 -69.03323 110 -71.01248 310 -83.0489 70 -89.02307 220 -101.0231 1000 -113.02318 100 -119.03373 60 -149.05966 180 -153.05464 120 -195.06544 700 -196.06892 70 -313.10818 180 -345.13443 250 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: Terpene glycosides -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001001; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 800 -68.99683 500 -69.03323 180 -71.01248 380 -83.0489 140 -85.02817 70 -89.02309 140 -93.03325 70 -101.02309 1000 -113.02319 80 -121.02823 140 -121.06469 70 -127.03891 110 -135.04407 60 -149.05966 180 -153.05467 340 -155.03395 60 -163.039 50 -195.06548 840 -196.06902 80 -229.05037 70 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: Terpene glycosides -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 700 -65.03829 70 -67.01757 110 -68.99683 1000 -69.03322 210 -71.01249 260 -83.0489 110 -85.02814 60 -93.03325 400 -95.01254 60 -101.02309 350 -121.02824 200 -127.03888 90 -135.04387 80 -153.05466 240 -195.06543 80 - -NAME: curvularin -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Macrolides and analogues -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -247.13383 80 -291.12384 1000 -292.12723 180 - -NAME: curvularin -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Macrolides and analogues -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -123.04392 220 -149.02327 120 -190.0264 180 -191.03487 60 -203.14349 170 -204.04225 90 -247.13364 160 -291.12363 1000 -292.12729 180 - -NAME: curvularin -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Macrolides and analogues -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -65.00193 80 -79.05398 510 -81.03323 590 -105.03336 280 -122.0362 80 -123.04395 1000 -124.04737 60 -146.03619 110 -147.00757 190 -147.04417 90 -149.0233 480 -159.04411 60 -160.05205 90 -161.02341 260 -162.03163 160 -175.03922 110 -190.02638 930 -191.03432 150 -203.03438 190 -203.14352 200 -204.04233 390 -223.13374 60 -247.13354 80 -291.12366 230 - -NAME: licoricidin -PRECURSORMZ: 423.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O5 -Ontology: 5-O-methylated isoflavonoids -INCHIKEY: GBRZTUJCDFSIHM-KRWDZBQOSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(O)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 206.6337433 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -151.03905 90 -177.09125 360 -189.09134 150 -191.07068 70 -192.0786 70 -203.07095 80 -203.10706 1000 -204.0786 190 -204.11043 130 -205.08679 100 -207.10208 540 -208.10545 60 -215.10721 240 -218.0943 120 -219.10219 180 -231.10223 130 -233.11794 560 -234.12122 80 -245.11798 80 -311.09244 70 -322.12088 90 -339.12347 80 -391.1915 190 -393.09787 180 -423.21729 120 - -NAME: licoricidin -PRECURSORMZ: 423.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O5 -Ontology: 5-O-methylated isoflavonoids -INCHIKEY: GBRZTUJCDFSIHM-KRWDZBQOSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(O)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 206.6337433 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -109.06467 60 -124.01539 100 -134.03622 60 -137.02328 150 -139.039 60 -147.04407 80 -148.05202 130 -149.02332 100 -150.03133 70 -151.03908 110 -163.039 150 -173.05992 90 -175.03917 60 -176.08336 50 -177.0912 280 -189.09132 120 -190.09946 60 -191.07054 110 -192.07867 100 -203.07083 140 -203.10715 1000 -204.07887 150 -204.11041 130 -205.08658 130 -207.10205 350 -215.10718 160 -218.0945 200 -219.10146 50 -231.10243 160 -233.11795 280 -335.01974 50 -339.1235 60 - -NAME: licoricidin -PRECURSORMZ: 423.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O5 -Ontology: 5-O-methylated isoflavonoids -INCHIKEY: GBRZTUJCDFSIHM-KRWDZBQOSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(O)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: 206.6337433 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -79.05393 80 -83.01245 80 -91.05399 50 -107.04898 350 -108.02043 380 -109.02821 240 -109.06465 540 -121.02831 410 -122.03609 500 -124.01538 580 -133.02837 230 -133.06468 90 -134.03618 250 -135.04408 330 -136.0155 250 -137.02325 920 -147.04405 700 -148.0155 170 -148.05208 570 -149.02335 740 -150.03143 240 -151.03905 160 -159.04414 400 -159.08057 90 -160.05206 150 -161.02344 290 -161.05992 210 -161.09627 80 -162.03148 90 -163.03918 670 -163.0755 110 -173.05988 420 -175.03926 490 -175.07555 280 -177.05487 280 -177.09137 310 -187.03922 60 -187.07584 140 -189.05495 170 -189.09145 130 -190.0992 90 -191.07074 140 -192.07863 50 -203.07082 660 -203.10709 1000 -204.11049 90 -205.08643 210 -207.10214 70 -215.10707 80 -217.08617 60 -218.09431 50 -231.10231 100 -251.03484 140 -279.02975 200 -307.02478 60 - -NAME: 3,4-di-O-galloylquinic acid -PRECURSORMZ: 495.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O14 -Ontology: Quinic acids and derivatives -INCHIKEY: SKUCQDOSGKINGP-YQMRLJPGSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 208.9035728 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -169.01321 1000 -170.01665 70 -173.04459 210 -191.05536 160 -343.06686 120 - -NAME: 3,4-di-O-galloylquinic acid -PRECURSORMZ: 495.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O14 -Ontology: Quinic acids and derivatives -INCHIKEY: SKUCQDOSGKINGP-YQMRLJPGSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 208.9035728 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.02315 240 -169.01321 1000 -170.01666 70 -173.04463 230 -191.05536 240 - -NAME: 3,4-di-O-galloylquinic acid -PRECURSORMZ: 495.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O14 -Ontology: Quinic acids and derivatives -INCHIKEY: SKUCQDOSGKINGP-YQMRLJPGSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 208.9035728 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -85.02815 80 -93.03325 210 -107.01259 170 -125.02317 1000 -126.02654 60 -169.01323 320 -173.04451 80 -191.05534 190 - -NAME: Griseofulvin -PRECURSORMZ: 351.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17ClO6 -Ontology: Benzofurans -INCHIKEY: DDUHZTYCFQRHIY-RBHXEPJQSA-N -SMILES: O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.3775214 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -135.04393 350 -161.02333 600 -162.02646 50 -179.03403 1000 -180.03728 90 -275.12894 60 -289.1445 90 -305.13931 60 -307.15506 270 -333.13428 120 -349.99661 80 -351.14481 320 -351.22067 60 -352.14856 60 -353.21786 60 - -NAME: Griseofulvin -PRECURSORMZ: 351.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17ClO6 -Ontology: Benzofurans -INCHIKEY: DDUHZTYCFQRHIY-RBHXEPJQSA-N -SMILES: O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.3775214 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95879 80 -117.03329 60 -135.04395 560 -161.02333 1000 -162.02638 80 -179.0341 590 - -NAME: Griseofulvin -PRECURSORMZ: 351.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17ClO6 -Ontology: Benzofurans -INCHIKEY: DDUHZTYCFQRHIY-RBHXEPJQSA-N -SMILES: O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.3775214 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -81.03323 50 -93.03325 120 -96.95877 180 -107.04895 190 -117.03328 610 -133.02834 200 -135.04396 680 -147.04407 90 -161.02339 1000 -162.02599 80 -179.03406 110 - -NAME: Caffeine -PRECURSORMZ: 193.0730895996094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -61.98705 490 -79.95607 240 -80.9639 240 -94.97961 110 -96.95885 220 -99.00103 100 -111.00108 80 -111.96984 60 -112.9361 90 -115.91952 580 -116.92737 110 -132.86682 70 -133.99071 50 -136.00635 430 -145.86406 360 -146.86243 90 -147.86037 150 -158.84579 1000 -158.88496 60 -160.8412 330 -161.00175 60 -162.83818 320 -164.89462 190 -166.01707 360 -176.85803 90 -176.8945 140 -177.85916 110 -178.85797 80 -192.97412 440 -193.02808 90 -193.08664 110 -193.09918 60 -193.81488 490 -193.85422 60 -194.08151 60 -194.90535 570 - -NAME: Caffeine -PRECURSORMZ: 193.0730895996094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -61.98704 450 -79.95607 430 -80.9639 280 -94.97959 130 -96.95884 180 -99.00101 100 -111.00108 60 -112.93613 70 -115.91952 560 -116.92738 140 -132.86674 60 -136.00635 450 -145.86406 240 -146.86244 60 -147.86038 110 -157.8844 50 -158.84579 1000 -158.88496 70 -159.88402 50 -160.8412 250 -162.8382 230 -164.89462 60 -166.01707 120 -176.85806 70 -176.89447 140 -177.85921 90 -178.858 70 -192.97411 160 -193.08673 70 -193.8149 150 -194.90533 270 - -NAME: Caffeine -PRECURSORMZ: 193.0730895996094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: 141.7953347 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -61.98704 490 -78.95779 70 -79.95609 1000 -80.96391 340 -94.97959 200 -96.95883 190 -99.00102 50 -99.92459 100 -112.9361 60 -115.91953 500 -116.92738 220 -136.00636 280 -145.86411 120 -147.86037 50 -157.88435 70 -158.84579 810 -158.88504 100 -159.88405 70 -160.8412 130 -162.83818 130 -176.85797 50 -176.8945 100 -177.85918 70 -177.90231 130 -178.85797 50 -194.9053 130 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2086181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: Terpene glycosides -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -67.01756 80 -95.0489 170 -127.03886 1000 -128.04216 60 -162.05501 70 -220.09735 100 -272.09283 110 -300.08774 50 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2086181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: Terpene glycosides -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 70 -67.01756 250 -95.0489 170 -101.0231 60 -127.03888 1000 -128.04216 60 -149.05965 70 -220.09735 100 -272.09296 110 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2086181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: Terpene glycosides -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01246 90 -67.01757 1000 -68.99681 120 -95.0489 140 -101.02307 60 -127.03887 530 -149.05969 210 -159.04414 170 -162.05516 50 - -NAME: lusianthridin -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: RDKDIPDDUFMMMT-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(OC)=CC(O)=C23 -RETENTIONTIME: -CCS: 160.2920212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -226.06296 1000 -227.06642 150 -241.08659 510 -242.09006 80 - -NAME: lusianthridin -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: RDKDIPDDUFMMMT-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(OC)=CC(O)=C23 -RETENTIONTIME: -CCS: 160.2920212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.06787 60 -226.06297 1000 -227.06642 150 -241.08665 120 - -NAME: lusianthridin -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: RDKDIPDDUFMMMT-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(OC)=CC(O)=C23 -RETENTIONTIME: -CCS: 160.2920212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -182.07275 220 -197.06 80 -198.06801 200 -226.06299 1000 -227.06642 150 - -NAME: 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone -PRECURSORMZ: 203.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJAPFSSVKIZTMR-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(=C1)CC=C(C)C)C -RETENTIONTIME: -CCS: 148.0401115 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.05185 560 -180.04187 100 -203.10695 1000 -204.11037 140 - -NAME: 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone -PRECURSORMZ: 203.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJAPFSSVKIZTMR-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(=C1)CC=C(C)C)C -RETENTIONTIME: -CCS: 148.0401115 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.05183 1000 -149.05513 90 -180.04187 150 -203.10695 420 -204.11038 60 - -NAME: 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone -PRECURSORMZ: 203.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJAPFSSVKIZTMR-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(=C1)CC=C(C)C)C -RETENTIONTIME: -CCS: 148.0401115 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.05183 1000 -149.05516 90 -180.04189 150 - -NAME: 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 205.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O3 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LBSJJNAMGVDGCU-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 145.9140634 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -106.04111 320 -150.0311 60 -161.09618 1000 -162.09949 110 -205.08632 360 - -NAME: 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 205.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O3 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LBSJJNAMGVDGCU-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 145.9140634 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -106.0411 970 -107.04445 70 -150.03111 140 -161.09612 1000 -162.09949 110 -205.08635 100 - -NAME: 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 205.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O3 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LBSJJNAMGVDGCU-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 145.9140634 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.04109 1000 -107.04447 70 -150.03108 80 -161.09619 130 - -NAME: 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one -PRECURSORMZ: 381.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O4 -Ontology: Coumarins and derivatives -INCHIKEY: FCWYNTDTQPCVPG-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1 -RETENTIONTIME: -CCS: 205.9549394 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 110 -61.98697 450 -78.98454 80 -96.95877 300 -161.02336 110 -174.03123 100 -176.01048 130 -189.01843 460 -203.03436 100 -229.05013 310 -244.07384 100 -283.26428 180 -297.15283 100 -299.20148 280 -300.20502 50 -325.18411 100 -381.2067 630 -381.23193 1000 -381.37341 150 -382.20987 160 -382.23535 180 -383.20956 170 - -NAME: 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one -PRECURSORMZ: 381.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O4 -Ontology: Coumarins and derivatives -INCHIKEY: FCWYNTDTQPCVPG-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1 -RETENTIONTIME: -CCS: 205.9549394 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 120 -61.98697 390 -78.98456 60 -79.95601 80 -96.95876 1000 -122.97457 70 -135.00754 50 -161.02336 90 -176.01054 160 -189.01848 390 -203.03439 170 -229.05008 590 -230.05351 80 -257.0817 60 -283.26407 80 -297.15259 70 -299.20132 160 -325.18393 70 -381.20486 90 -381.22916 370 -382.23257 70 -383.20953 60 - -NAME: 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one -PRECURSORMZ: 381.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O4 -Ontology: Coumarins and derivatives -INCHIKEY: FCWYNTDTQPCVPG-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1 -RETENTIONTIME: -CCS: 205.9549394 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 80 -61.98698 270 -63.96106 50 -79.95599 240 -91.01759 60 -95.95093 60 -96.95876 1000 -135.00758 140 -153.01828 60 -161.02342 60 -176.01051 70 -183.01117 80 -189.01842 230 -203.03433 100 -229.05013 400 - -NAME: 16-Heptadecyne-1,2,4-triol -PRECURSORMZ: 283.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -73.02813 160 -80.96384 90 -283.26428 1000 -284.2677 190 -285.04031 90 - -NAME: 16-Heptadecyne-1,2,4-triol -PRECURSORMZ: 283.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 120 -73.02812 420 -79.95599 90 -80.96384 280 -283.13733 50 -283.26431 1000 -284.2677 200 -285.04041 160 - -NAME: 16-Heptadecyne-1,2,4-triol -PRECURSORMZ: 283.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01246 320 -63.96107 90 -64.95113 60 -71.01248 50 -73.02813 880 -76.95116 100 -78.96677 60 -78.98456 260 -79.956 620 -80.96385 1000 -93.00018 80 -107.01257 70 -112.93604 130 -133.02834 600 -151.00253 60 -183.01134 90 -197.02698 230 - -NAME: N-acetyl-O-methyltyrosine -PRECURSORMZ: 236.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C12H15NO4 -Ontology: Phenylalanine and derivatives -INCHIKEY: HRUASHPCEMXOMR-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1 -RETENTIONTIME: -CCS: 159.9127807 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -58.02844 260 -70.02847 120 -79.95599 70 -106.04113 150 -110.95674 60 -177.05473 170 -194.08148 1000 -195.08487 100 -236.09245 110 - -NAME: N-acetyl-O-methyltyrosine -PRECURSORMZ: 236.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C12H15NO4 -Ontology: Phenylalanine and derivatives -INCHIKEY: HRUASHPCEMXOMR-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1 -RETENTIONTIME: -CCS: 159.9127807 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.02844 500 -70.02846 120 -72.00773 100 -79.95599 170 -80.96385 70 -106.04113 500 -110.95674 130 -119.049 80 -177.05475 430 -194.08151 1000 -195.08501 110 - -NAME: N-acetyl-O-methyltyrosine -PRECURSORMZ: 236.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C12H15NO4 -Ontology: Phenylalanine and derivatives -INCHIKEY: HRUASHPCEMXOMR-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1 -RETENTIONTIME: -CCS: 159.9127807 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -58.02844 940 -59.01247 80 -70.02848 70 -72.00774 260 -78.96679 50 -79.95599 460 -80.96386 110 -103.05405 70 -106.04112 1000 -107.0445 60 -108.02045 60 -110.95674 330 -119.049 320 -177.05486 380 -194.08153 180 - -NAME: feruloyltyramine -PRECURSORMZ: 312.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO4 -Ontology: Methoxyphenols -INCHIKEY: NPNNKDMSXVRADT-WEVVVXLNSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 177.629356 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -91.02082 60 -133.05225 50 -135.04404 270 -148.05194 970 -149.05444 70 -176.03458 120 -177.04283 70 -178.05022 1000 -179.05374 90 -190.05043 200 -253.08705 50 -297.10059 440 -298.10406 80 -311.1687 50 -312.12436 650 -313.12775 130 - -NAME: feruloyltyramine -PRECURSORMZ: 312.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO4 -Ontology: Methoxyphenols -INCHIKEY: NPNNKDMSXVRADT-WEVVVXLNSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 177.629356 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.04404 200 -148.05193 1000 -149.05496 90 -176.03458 60 -178.0502 470 -190.05043 210 - -NAME: feruloyltyramine -PRECURSORMZ: 312.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO4 -Ontology: Methoxyphenols -INCHIKEY: NPNNKDMSXVRADT-WEVVVXLNSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 177.629356 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.03627 110 -135.04411 450 -147.04414 250 -148.05208 1000 -149.05528 90 -176.03468 70 -178.05026 250 -190.05029 440 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: Isocoumarins and derivatives -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.03442 1000 -192.0378 100 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: Isocoumarins and derivatives -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -123.04399 70 -147.04411 100 -149.02341 160 -191.03442 1000 -192.03778 110 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: Isocoumarins and derivatives -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -65.00197 380 -79.05404 80 -81.03329 1000 -105.03338 150 -107.01261 80 -119.04913 140 -123.04407 370 -147.04422 350 -149.02345 830 -150.02679 70 -191.0343 800 -192.03767 90 - -NAME: ostruthin -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: INBMTJJPUABOQJ-VGOFMYFVSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 174.760066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -174.03143 220 -228.0791 110 -297.14969 1000 -298.15314 200 - -NAME: ostruthin -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: INBMTJJPUABOQJ-VGOFMYFVSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 174.760066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -130.04123 60 -174.03148 1000 -175.0347 100 -206.02155 190 -213.05528 170 -227.07104 140 -228.07904 110 -297.14975 570 -298.15308 110 - -NAME: ostruthin -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: INBMTJJPUABOQJ-VGOFMYFVSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 174.760066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -130.04137 400 -145.02859 90 -146.03639 140 -173.02364 330 -174.03159 1000 -175.03496 100 -187.03944 170 -206.02161 150 -211.03973 160 -213.05534 580 -214.05885 70 -227.07111 450 - -NAME: Cupressuflavone -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: LADPNODMUXOPRG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(O)=CC(O)=C4C(=O)C=C(OC43)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 214.2532504 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.00197 80 -93.03337 60 -107.01269 200 -151.00276 1000 -152.00613 60 -385.07193 510 -386.07553 110 -443.04138 140 - -NAME: Cupressuflavone -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: LADPNODMUXOPRG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(O)=CC(O)=C4C(=O)C=C(OC43)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 214.2532504 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02271 70 -65.00196 430 -83.01257 180 -93.03337 130 -107.0127 640 -117.03346 50 -151.00273 1000 -152.00616 60 -265.05057 60 -267.03003 100 -309.04071 80 -333.04071 50 -375.05127 60 -385.07196 860 -386.07547 200 -443.04153 50 - -NAME: Cupressuflavone -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: LADPNODMUXOPRG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(O)=CC(O)=C4C(=O)C=C(OC43)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 214.2532504 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -63.02272 160 -65.00197 1000 -83.0126 300 -93.03336 190 -107.01266 410 -117.03344 500 -151.00272 140 -195.04454 80 -223.03983 170 -265.05103 110 -267.03024 170 -385.0719 80 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.03622 660 -149.05977 1000 -150.06311 90 -158.03645 190 -173.06004 480 -175.03931 190 -202.02669 90 -217.05023 110 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.03627 1000 -135.03957 70 -149.05986 400 -158.03639 310 -160.01566 100 -173.05994 140 -175.03926 90 -202.02664 70 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -132.0206 50 -134.03624 1000 -135.03961 70 -158.03636 180 -160.01566 80 -201.01875 50 - -NAME: rosmarinic acid -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-WUTVXBCWSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -72.9918 180 -135.0441 90 -161.02347 1000 -162.02687 90 -179.03416 210 -197.04497 280 - -NAME: rosmarinic acid -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-WUTVXBCWSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99178 320 -123.04401 110 -133.02841 140 -135.04402 260 -161.02353 1000 -162.02684 90 -179.03419 240 -197.04498 100 - -NAME: rosmarinic acid -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-WUTVXBCWSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99178 430 -123.04402 310 -132.02057 50 -133.02843 1000 -134.03166 70 -135.04404 640 -161.02354 530 -179.03421 60 - -NAME: 9-hydroxy-10,12-octadecadienoic acid -PRECURSORMZ: 295.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O3 -Ontology: Lineolic acids and derivatives -INCHIKEY: NPDSHTNEKLQQIJ-SIGMCMEVSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC=CCCCCC -RETENTIONTIME: -CCS: 180.0192178 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -113.096 50 -134.89354 80 -171.10185 230 -183.13826 50 -195.13847 500 -196.14183 60 -277.21741 770 -278.22073 150 -295.228 1000 -296.23141 200 -297.15277 160 - -NAME: 9-hydroxy-10,12-octadecadienoic acid -PRECURSORMZ: 295.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O3 -Ontology: Lineolic acids and derivatives -INCHIKEY: NPDSHTNEKLQQIJ-SIGMCMEVSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC=CCCCCC -RETENTIONTIME: -CCS: 180.0192178 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01251 140 -61.98703 60 -92.9267 50 -94.92381 90 -94.97958 150 -96.95882 60 -113.096 160 -134.89352 230 -162.83818 60 -171.10187 390 -183.10199 90 -183.13832 80 -195.13847 600 -196.14191 70 -277.21741 1000 -278.22061 200 -295.22806 560 -296.23154 100 -297.15305 360 - -NAME: 9-hydroxy-10,12-octadecadienoic acid -PRECURSORMZ: 295.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O3 -Ontology: Lineolic acids and derivatives -INCHIKEY: NPDSHTNEKLQQIJ-SIGMCMEVSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC=CCCCCC -RETENTIONTIME: -CCS: 180.0192178 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.03327 160 -59.01254 90 -61.98703 420 -79.95609 150 -92.92673 180 -94.92384 280 -94.97958 790 -96.95884 360 -99.92446 180 -113.09612 90 -118.9409 80 -132.89928 60 -134.89357 1000 -135.894 60 -149.00862 90 -162.8383 140 -171.10188 140 -183.01141 720 -197.02722 990 -198.03511 90 -219.90504 60 -297.1532 130 - -NAME: reticulol -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: LREZRXWUEZCZRU-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C(OC)=C(O)C12)C -RETENTIONTIME: -CCS: 154.4869082 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -206.02148 1000 -207.02487 110 -221.04509 90 - -NAME: reticulol -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: LREZRXWUEZCZRU-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C(OC)=C(O)C12)C -RETENTIONTIME: -CCS: 154.4869082 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -206.02148 1000 -207.02489 110 - -NAME: reticulol -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: LREZRXWUEZCZRU-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C(OC)=C(O)C12)C -RETENTIONTIME: -CCS: 154.4869082 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -149.02342 80 -161.02354 80 -163.00284 160 -177.01855 330 -178.02689 130 -190.99794 70 -205.01372 130 -206.02155 1000 -207.02492 110 - -NAME: 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 411.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O8 -Ontology: 4-prenylated xanthones -INCHIKEY: VXTQFTUOAJRUDO-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C -RETENTIONTIME: -CCS: 201.880683 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -294.05368 70 -339.12384 60 -355.1188 160 -367.11899 720 -368.09058 900 -368.12155 150 -369.09448 210 -383.11398 850 -384.11725 180 -411.10889 1000 -412.11243 220 - -NAME: 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 411.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O8 -Ontology: 4-prenylated xanthones -INCHIKEY: VXTQFTUOAJRUDO-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C -RETENTIONTIME: -CCS: 201.880683 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -294.0535 270 -326.04337 70 -339.12396 100 -341.10294 80 -344.09018 50 -349.10815 70 -355.11887 430 -356.12241 80 -365.10315 50 -367.11874 410 -368.09012 1000 -368.12051 80 -369.09375 210 -383.11359 510 -384.11707 110 -411.10876 80 - -NAME: 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 411.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O8 -Ontology: 4-prenylated xanthones -INCHIKEY: VXTQFTUOAJRUDO-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C -RETENTIONTIME: -CCS: 201.880683 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -95.0126 60 -121.02836 60 -211.0397 140 -221.08156 80 -225.05542 600 -226.06027 70 -237.05553 60 -239.03494 1000 -240.03883 150 -253.05055 70 -265.05081 140 -266.05862 180 -267.03009 180 -268.03702 120 -279.02997 170 -281.04572 270 -282.05341 670 -283.05695 90 -284.10568 210 -292.03793 50 -293.04565 140 -294.05344 360 -295.02487 220 -295.05972 130 -307.06131 140 -310.04855 150 -314.04358 120 -326.04346 80 -337.10858 120 -341.10306 110 -344.09033 220 -355.11905 250 -368.09027 210 - -NAME: kojic acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.0176 210 -59.01251 1000 -83.01255 260 -85.02823 180 -95.01258 130 -115.91951 60 -141.01828 380 - -NAME: kojic acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.0176 220 -59.01251 1000 -67.01762 60 -79.95607 60 -83.01255 200 -85.02823 120 -95.01259 130 -115.91952 50 -141.0183 160 - -NAME: kojic acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -55.0176 220 -59.01252 1000 -67.01763 90 -79.95606 80 -83.01256 90 -95.01258 100 - -NAME: 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid -PRECURSORMZ: 277.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O8 -Ontology: Saccharolipids -INCHIKEY: QJALTHDWQWOLLT-ZBGLXGBJSA-N -SMILES: O=C(O)C(=C)CCOC1OC(CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 161.4488656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 1000 -71.01254 530 -85.02822 60 -89.02314 420 -97.02825 140 -101.02318 290 -113.02322 190 -119.03386 120 - -NAME: 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid -PRECURSORMZ: 277.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O8 -Ontology: Saccharolipids -INCHIKEY: QJALTHDWQWOLLT-ZBGLXGBJSA-N -SMILES: O=C(O)C(=C)CCOC1OC(CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 161.4488656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 1000 -71.01254 430 -85.02822 90 -89.02315 230 -97.02825 80 -101.02319 140 -113.02322 100 - -NAME: 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid -PRECURSORMZ: 277.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O8 -Ontology: Saccharolipids -INCHIKEY: QJALTHDWQWOLLT-ZBGLXGBJSA-N -SMILES: O=C(O)C(=C)CCOC1OC(CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 161.4488656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0125 1000 -71.01254 390 -85.02821 100 - -NAME: (2E)-2-[hydroxy(phenyl)methylidene]-6-methoxy-1-benzofuran-3-one -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Aurone flavonoids -INCHIKEY: TXVHSAPNXGBCKX-JQIJEIRASA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=C(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -195.04462 200 -223.03978 70 -252.04272 1000 -253.04616 160 -267.06638 380 -268.06979 60 - -NAME: (2E)-2-[hydroxy(phenyl)methylidene]-6-methoxy-1-benzofuran-3-one -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Aurone flavonoids -INCHIKEY: TXVHSAPNXGBCKX-JQIJEIRASA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=C(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -195.04462 1000 -196.04778 130 -223.03978 280 -224.04718 70 -252.04276 860 -253.04617 130 -267.06647 80 - -NAME: (2E)-2-[hydroxy(phenyl)methylidene]-6-methoxy-1-benzofuran-3-one -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Aurone flavonoids -INCHIKEY: TXVHSAPNXGBCKX-JQIJEIRASA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=C(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -195.04457 1000 -196.04787 140 -223.03986 180 - -NAME: 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid -PRECURSORMZ: 537.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O12 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: UJZQBMQZMKFSRV-XBXARRHUSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 -RETENTIONTIME: -CCS: 216.5121516 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -72.99182 110 -109.02831 960 -110.03168 60 -135.04408 170 -159.04425 190 -173.02367 100 -179.03421 140 -185.0238 1000 -186.03117 110 -197.04498 140 -203.03458 170 -267.06647 60 -277.05069 60 -295.06125 570 -296.06473 100 - -NAME: 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid -PRECURSORMZ: 537.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O12 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: UJZQBMQZMKFSRV-XBXARRHUSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 -RETENTIONTIME: -CCS: 216.5121516 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -72.99181 160 -109.02834 1000 -110.03165 60 -123.04401 60 -135.04405 230 -159.04428 200 -173.02367 110 -179.03435 120 -185.02377 690 -186.03258 160 -203.03441 70 -267.06656 70 -277.05078 60 -295.06119 170 - -NAME: 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid -PRECURSORMZ: 537.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O12 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: UJZQBMQZMKFSRV-XBXARRHUSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 -RETENTIONTIME: -CCS: 216.5121516 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -72.99181 180 -108.02051 50 -109.02828 1000 -110.03167 50 -123.04403 130 -134.03633 50 -135.04413 320 -145.02852 90 -147.04422 140 -157.02859 150 -159.04428 180 -173.02364 120 -185.02365 350 -186.03174 50 - -NAME: obscurolide A1 -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: IZSWILLJDXDGDJ-FARCUNLSSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 190.3908126 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -91.05409 50 -92.04933 1000 -93.05268 60 -109.06469 50 -118.06512 50 -132.08081 100 -135.03151 700 -135.04393 110 -136.03943 440 -158.09662 180 -184.11255 140 -186.09183 80 -246.11359 180 -290.10361 110 - -NAME: obscurolide A1 -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: IZSWILLJDXDGDJ-FARCUNLSSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 190.3908126 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -92.04933 1000 -93.05269 60 -118.0651 60 -132.0808 90 -135.03152 220 -136.03941 190 -158.09663 70 - -NAME: obscurolide A1 -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: IZSWILLJDXDGDJ-FARCUNLSSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 190.3908126 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -92.04933 1000 -93.0527 60 - -NAME: Hydroxyvalerenic Acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Sesquiterpenoids -INCHIKEY: XJNQXTISSHEQKD-UNXUOHHUSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(O)C2C(C)CC1)C -RETENTIONTIME: -CCS: 168.8791048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -163.11195 140 -165.12766 70 -205.15935 110 -249.14961 1000 -250.15311 160 - -NAME: Hydroxyvalerenic Acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Sesquiterpenoids -INCHIKEY: XJNQXTISSHEQKD-UNXUOHHUSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(O)C2C(C)CC1)C -RETENTIONTIME: -CCS: 168.8791048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -69.03326 90 -84.02039 100 -145.10118 120 -163.11205 650 -164.11545 70 -165.12767 390 -184.00111 90 -187.14859 80 -189.12791 70 -203.14369 100 -205.15938 240 -231.13867 60 -249.14964 1000 -250.15317 150 - -NAME: Hydroxyvalerenic Acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Sesquiterpenoids -INCHIKEY: XJNQXTISSHEQKD-UNXUOHHUSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(O)C2C(C)CC1)C -RETENTIONTIME: -CCS: 168.8791048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -69.03327 260 -79.95607 200 -80.96387 100 -84.02037 110 -145.10127 370 -161.09636 150 -163.112 1000 -164.11569 60 -165.12762 650 -184.00116 200 -220.04851 50 - -NAME: maltol -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: XPCTZQVDEJYUGT-UHFFFAOYSA-N -SMILES: O=C1C=COC(=C1O)C -RETENTIONTIME: -CCS: 119.8698868 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -63.96113 80 -68.99444 60 -79.95605 1000 -80.96387 830 -94.97957 60 -95.9333 270 -96.95886 300 -123.90092 70 -124.97254 260 -124.9903 460 -125.89869 50 -126.90388 750 -126.95178 730 - -NAME: maltol -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: XPCTZQVDEJYUGT-UHFFFAOYSA-N -SMILES: O=C1C=COC(=C1O)C -RETENTIONTIME: -CCS: 119.8698868 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96112 70 -79.95606 1000 -80.96388 700 -94.97957 60 -95.93327 250 -96.95885 270 -124.97254 160 -124.99029 290 -126.90388 630 -126.9518 440 - -NAME: maltol -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: XPCTZQVDEJYUGT-UHFFFAOYSA-N -SMILES: O=C1C=COC(=C1O)C -RETENTIONTIME: -CCS: 119.8698868 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -63.96113 60 -79.95606 1000 -80.96387 350 -95.93328 200 -96.95883 210 -124.9903 50 -126.90388 410 -126.95181 60 - -NAME: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 215.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Oxolanes -INCHIKEY: HTCUURQJNZBKIA-XFWSIPNHSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)CC -RETENTIONTIME: -CCS: 156.5954782 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.03324 840 -71.04894 1000 -83.04894 80 -95.08538 100 -97.06464 220 -111.08033 490 -135.11685 70 -171.13824 410 -215.12845 200 -216.12273 50 - -NAME: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 215.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Oxolanes -INCHIKEY: HTCUURQJNZBKIA-XFWSIPNHSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)CC -RETENTIONTIME: -CCS: 156.5954782 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03324 850 -71.04893 1000 -83.04896 60 -97.06465 200 -111.08033 280 -171.13828 50 - -NAME: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 215.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Oxolanes -INCHIKEY: HTCUURQJNZBKIA-XFWSIPNHSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)CC -RETENTIONTIME: -CCS: 156.5954782 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.03324 980 -71.04893 1000 -97.06465 120 -111.08035 70 - -NAME: isotaxiresinol -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 9,9p-dihydroxyaryltetralin lignans -INCHIKEY: GQLVRVYXAHDDLB-PJFSTRORSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO -RETENTIONTIME: -CCS: 197.486711 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02825 100 -159.04419 150 -189.05496 120 -241.05042 120 -242.05824 130 -299.09247 220 -329.10315 90 -330.1109 330 -331.11441 60 -345.13443 1000 -346.13785 200 - -NAME: isotaxiresinol -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 9,9p-dihydroxyaryltetralin lignans -INCHIKEY: GQLVRVYXAHDDLB-PJFSTRORSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO -RETENTIONTIME: -CCS: 197.486711 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -109.02831 280 -159.0442 300 -189.05496 190 -191.07076 110 -241.05045 1000 -242.05772 330 -251.07121 60 -255.0663 60 -269.08215 70 -299.09253 570 -300.09668 110 -313.10825 130 -329.10321 270 -330.11026 220 -345.13455 270 -346.13788 50 - -NAME: isotaxiresinol -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 9,9p-dihydroxyaryltetralin lignans -INCHIKEY: GQLVRVYXAHDDLB-PJFSTRORSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO -RETENTIONTIME: -CCS: 197.486711 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.02832 170 -159.04425 90 -213.0554 50 -225.05547 60 -241.05046 1000 -242.05388 140 -269.08218 70 -299.09256 110 -329.1033 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Benzodioxoles -INCHIKEY: BNWJOHGLIBDBOB-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C2OCOC12)CC=C)C -RETENTIONTIME: -CCS: 142.0864079 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01251 240 -61.98704 520 -63.96113 100 -72.99181 230 -75.00747 110 -78.98463 220 -79.95607 100 -80.96391 50 -85.02821 60 -87.0075 60 -89.02312 1000 -94.97958 120 -96.95886 70 -111.00756 90 -111.96988 50 -115.01962 140 -115.91952 120 -120.04439 60 -121.0284 50 -130.94283 50 -143.86786 100 -145.86409 100 -148.03944 50 -160.04138 60 -163.03911 70 -175.02672 60 -175.97522 50 -177.00592 290 -177.04231 80 -177.98996 140 -178.0264 230 -189.05621 70 -189.11259 180 -190.05046 50 -191.03459 60 -191.04576 60 -191.0555 180 -191.10706 290 -192.01672 50 -192.02954 90 -193.05009 70 -193.08655 210 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Benzodioxoles -INCHIKEY: BNWJOHGLIBDBOB-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C2OCOC12)CC=C)C -RETENTIONTIME: -CCS: 142.0864079 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01251 290 -61.98703 600 -63.96112 180 -72.99181 240 -75.00747 80 -78.98463 250 -79.95607 160 -80.96391 80 -85.02822 80 -87.00748 80 -89.02312 1000 -94.97959 130 -96.95884 80 -111.00757 70 -115.0196 170 -115.91951 150 -116.91972 50 -120.04435 60 -121.02836 60 -135.04411 70 -143.8681 90 -145.86417 90 -148.03951 60 -163.03911 80 -163.11197 80 -175.02669 80 -177.00592 340 -177.04228 90 -177.98994 160 -178.02637 210 -184.00104 50 -191.05534 110 -191.10706 220 -193.08656 180 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Benzodioxoles -INCHIKEY: BNWJOHGLIBDBOB-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C2OCOC12)CC=C)C -RETENTIONTIME: -CCS: 142.0864079 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01252 500 -61.98703 1000 -63.96113 560 -71.01251 70 -72.99181 230 -78.95775 130 -78.98464 290 -79.95609 450 -80.96392 160 -85.02822 110 -87.00748 80 -89.02313 850 -93.0333 90 -94.97959 190 -96.95882 120 -99.92461 70 -105.02093 60 -115.01961 230 -115.91952 290 -116.9197 80 -121.0283 60 -135.04413 190 -143.86812 70 -145.86415 70 -148.03966 50 -149.01088 210 -149.99495 100 -155.88618 60 -163.03922 60 -163.11205 90 -177.00595 270 -177.04234 100 -177.98996 130 -178.0264 80 -191.10707 80 -193.08646 100 - -NAME: 4-methoxy-9,10-dihydrophenanthrene-2,7-diol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: OPPGAHUCKDKQJR-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(O)=CC(OC)=C23 -RETENTIONTIME: -CCS: 165.1035103 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -226.06313 1000 -227.06656 150 -241.08679 660 -242.09035 110 - -NAME: 4-methoxy-9,10-dihydrophenanthrene-2,7-diol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: OPPGAHUCKDKQJR-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(O)=CC(OC)=C23 -RETENTIONTIME: -CCS: 165.1035103 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.06802 100 -226.06314 1000 -227.06657 150 -241.08684 140 - -NAME: 4-methoxy-9,10-dihydrophenanthrene-2,7-diol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: OPPGAHUCKDKQJR-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(O)=CC(OC)=C23 -RETENTIONTIME: -CCS: 165.1035103 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -182.07295 70 -197.06017 220 -198.06812 420 -199.07149 60 -225.05545 50 -226.06316 1000 -227.06659 150 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: HCZKYJDFEPMADG-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 176.6709946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.03616 100 -301.1445 1000 -302.1478 190 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: HCZKYJDFEPMADG-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 176.6709946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -108.02043 130 -109.02826 140 -122.03611 770 -123.04397 100 -137.02332 50 -273.14972 60 -301.14447 1000 -302.14804 190 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: HCZKYJDFEPMADG-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 176.6709946 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -108.02046 210 -109.02823 190 -122.03616 1000 -123.03944 70 -123.04405 100 -135.04401 70 -137.02328 70 - -NAME: 4-hydroxyphenylacetic acid -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: XQXPVVBIMDBYFF-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 129.7680626 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.049 1000 -108.05238 70 -109.02826 140 -118.89851 170 -123.044 60 -151.039 430 -153.01826 90 - -NAME: 4-hydroxyphenylacetic acid -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: XQXPVVBIMDBYFF-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 129.7680626 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.0333 50 -107.049 1000 -108.05233 70 -109.02825 170 -118.89852 170 -123.04395 90 -151.03909 160 - -NAME: 4-hydroxyphenylacetic acid -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: XQXPVVBIMDBYFF-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 129.7680626 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.05403 50 -93.03329 150 -95.04896 110 -106.04117 70 -107.049 1000 -108.02049 190 -108.05233 70 -109.02827 300 -118.89852 380 -120.89565 80 -123.044 200 - -NAME: 3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Sesquiterpenoids -INCHIKEY: VZXPWVDKXCYHSI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)C -RETENTIONTIME: -CCS: 179.4098602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.03335 1000 -94.0367 60 -137.02328 630 -179.03429 200 -249.11307 50 -265.14459 450 -266.14816 70 - -NAME: 3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Sesquiterpenoids -INCHIKEY: VZXPWVDKXCYHSI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)C -RETENTIONTIME: -CCS: 179.4098602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03335 1000 -94.0367 60 -137.0233 200 -179.03426 60 - -NAME: 3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Sesquiterpenoids -INCHIKEY: VZXPWVDKXCYHSI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)C -RETENTIONTIME: -CCS: 179.4098602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -93.03335 1000 -94.03669 60 - -NAME: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MQEOTHTYNCMSAN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: 207.267711 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -135.04404 210 -137.02332 90 -138.03116 300 -149.05977 220 -153.05478 930 -154.05812 70 -165.01842 610 -166.02661 420 -209.08145 80 -283.06131 610 -284.06677 160 -297.07687 100 -298.08444 180 -299.09229 300 -315.08765 790 -316.09073 140 -345.1344 1000 -346.13788 190 - -NAME: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MQEOTHTYNCMSAN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: 207.267711 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -123.04403 60 -134.03622 190 -135.04408 580 -137.02338 160 -138.03122 670 -149.0598 510 -153.05472 550 -165.01843 1000 -166.02704 230 -209.08157 90 -283.06131 490 -284.06842 270 -297.07693 110 -299.09268 120 -300.06412 70 -315.08771 440 -316.09103 80 -345.13452 70 - -NAME: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MQEOTHTYNCMSAN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: 207.267711 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -65.00195 80 -95.01261 190 -97.02823 60 -108.02048 190 -109.02828 180 -121.02837 80 -123.00764 60 -134.03624 1000 -135.04413 790 -136.04741 50 -137.02339 310 -138.03123 590 -149.05978 310 -153.05469 70 -165.01845 670 -240.04274 130 -241.05013 60 -269.04572 100 -283.06104 50 -284.06894 70 - -NAME: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Primary alcohols -INCHIKEY: KUTDAKOPPDXZDV-UHFFFAOYSA-N -SMILES: OCC1=CCC2C(C)(C)CCCC2(C)C1CO -RETENTIONTIME: -CCS: 162.9007419 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -78.98463 50 -79.95606 170 -80.96387 780 -110.95679 1000 -112.93602 260 -112.95258 70 -156.90842 80 -223.02805 60 -237.14954 100 - -NAME: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Primary alcohols -INCHIKEY: KUTDAKOPPDXZDV-UHFFFAOYSA-N -SMILES: OCC1=CCC2C(C)(C)CCCC2(C)C1CO -RETENTIONTIME: -CCS: 162.9007419 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.98462 50 -79.95607 190 -80.96389 520 -110.95678 1000 -112.93605 230 -112.95255 70 - -NAME: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Primary alcohols -INCHIKEY: KUTDAKOPPDXZDV-UHFFFAOYSA-N -SMILES: OCC1=CCC2C(C)(C)CCCC2(C)C1CO -RETENTIONTIME: -CCS: 162.9007419 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -64.95119 50 -76.95119 50 -78.98461 60 -79.95605 310 -80.96387 390 -95.93326 150 -110.95682 1000 -112.93604 180 -112.95259 70 - -NAME: 5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one -PRECURSORMZ: 169.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O4 -Ontology: Butenolides -INCHIKEY: YCOFRPYSZKIPBQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(=C)C -RETENTIONTIME: -CCS: 133.0689188 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03328 530 -110.03609 1000 -111.03948 60 -171.10175 60 - -NAME: 5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one -PRECURSORMZ: 169.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O4 -Ontology: Butenolides -INCHIKEY: YCOFRPYSZKIPBQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(=C)C -RETENTIONTIME: -CCS: 133.0689188 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -93.03331 1000 -94.03667 60 -110.0361 820 - -NAME: 5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one -PRECURSORMZ: 169.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O4 -Ontology: Butenolides -INCHIKEY: YCOFRPYSZKIPBQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(=C)C -RETENTIONTIME: -CCS: 133.0689188 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -65.03831 70 -67.0176 80 -93.03332 1000 -94.03666 60 -110.03611 160 - -NAME: 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol -PRECURSORMZ: 315.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O4 -Ontology: Curcuminoids -INCHIKEY: GZVIQGVWSNEONZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)CC(O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 196.708652 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -121.06476 70 -147.08054 240 -149.0598 650 -150.06314 60 -163.07549 120 -315.1604 1000 -316.16373 200 - -NAME: 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol -PRECURSORMZ: 315.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O4 -Ontology: Curcuminoids -INCHIKEY: GZVIQGVWSNEONZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)CC(O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 196.708652 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03323 100 -93.03333 150 -106.04121 240 -121.0647 200 -147.0441 170 -147.08047 560 -148.08388 50 -149.05972 1000 -150.0631 90 -163.07558 170 -315.16028 300 -316.16339 60 - -NAME: 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol -PRECURSORMZ: 315.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O4 -Ontology: Curcuminoids -INCHIKEY: GZVIQGVWSNEONZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)CC(O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 196.708652 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03323 230 -69.03326 110 -74.98944 70 -93.03333 960 -94.0367 50 -106.04122 1000 -107.04459 70 -107.04909 90 -108.02043 130 -119.04907 330 -121.06475 380 -131.04918 180 -145.0649 60 -147.04416 550 -147.08055 400 -149.05981 350 - -NAME: (3R)-3-(3,4-dimethoxyphenyl)-8-hydroxy-3,4-dihydroisochromen-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Dimethoxybenzenes -INCHIKEY: WKNXOKHAEDTQCX-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C(OC)=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 187.1582412 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -133.02846 240 -225.0554 120 -229.05043 60 -239.03494 110 -240.04271 1000 -240.07903 240 -241.04613 150 -242.05841 320 -255.06644 510 -255.10236 110 -256.06979 80 -257.08218 160 -267.03015 150 -284.03271 190 -297.15305 530 -297.24377 120 -298.1564 190 -299.05652 130 -299.09256 110 -299.25958 60 - -NAME: (3R)-3-(3,4-dimethoxyphenyl)-8-hydroxy-3,4-dihydroisochromen-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Dimethoxybenzenes -INCHIKEY: WKNXOKHAEDTQCX-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C(OC)=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 187.1582412 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -133.02844 200 -183.01137 80 -211.03966 50 -225.05539 160 -239.03497 100 -240.04271 1000 -240.07898 110 -241.0463 150 -242.05849 200 -255.06645 90 -267.03015 90 -284.03271 80 -297.15308 260 -298.1564 100 - -NAME: (3R)-3-(3,4-dimethoxyphenyl)-8-hydroxy-3,4-dihydroisochromen-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Dimethoxybenzenes -INCHIKEY: WKNXOKHAEDTQCX-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C(OC)=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 187.1582412 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -91.01771 80 -93.03336 60 -108.02048 60 -121.02835 90 -133.0284 220 -145.03969 50 -169.06514 70 -183.0114 510 -183.0444 130 -184.01411 60 -195.0446 160 -197.02719 260 -197.06042 110 -208.05255 60 -211.03967 340 -212.04774 170 -223.03978 140 -224.04767 110 -225.05556 150 -239.03481 210 -240.0426 1000 -241.04747 180 - -NAME: (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: NZSCHTYUGUVLHG-WEVVVXLNSA-N -SMILES: O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C -RETENTIONTIME: -CCS: 164.5435431 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.15445 1000 -234.15785 160 - -NAME: (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: NZSCHTYUGUVLHG-WEVVVXLNSA-N -SMILES: O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C -RETENTIONTIME: -CCS: 164.5435431 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -99.0439 70 -233.15446 1000 -234.15785 160 - -NAME: (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: NZSCHTYUGUVLHG-WEVVVXLNSA-N -SMILES: O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C -RETENTIONTIME: -CCS: 164.5435431 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01251 540 -79.95606 70 -99.04391 220 -99.9245 380 -100.92469 260 -115.91957 60 -134.89363 140 -199.85091 50 -233.15451 1000 -234.15813 130 - -NAME: 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0?,?]heptadeca-1(17),13,15-triene-2,11-dione -PRECURSORMZ: 305.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O6 -Ontology: Aryl alkyl ketones -INCHIKEY: BVDHPBILFRQGEC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1 -RETENTIONTIME: -CCS: 175.6416219 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -161.02351 190 -163.03911 310 -189.0186 1000 -190.02196 100 -305.10309 180 - -NAME: 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0?,?]heptadeca-1(17),13,15-triene-2,11-dione -PRECURSORMZ: 305.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O6 -Ontology: Aryl alkyl ketones -INCHIKEY: BVDHPBILFRQGEC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1 -RETENTIONTIME: -CCS: 175.6416219 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.02834 60 -135.04408 60 -161.02345 720 -162.03156 50 -163.03918 560 -164.04248 50 -189.01859 1000 -190.02171 100 - -NAME: 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0?,?]heptadeca-1(17),13,15-triene-2,11-dione -PRECURSORMZ: 305.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O6 -Ontology: Aryl alkyl ketones -INCHIKEY: BVDHPBILFRQGEC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1 -RETENTIONTIME: -CCS: 175.6416219 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -105.03335 60 -117.03342 140 -123.04401 50 -133.02841 300 -135.04405 250 -161.02347 1000 -162.0262 50 -162.03157 60 -163.03918 330 -189.0186 170 - -NAME: [(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate -PRECURSORMZ: 379.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O7 -Ontology: Menthane monoterpenoids -INCHIKEY: CARMWCSYOJNGRD-FFPTXMBDSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)C(=CCO)C)C1C(C)C)CO)C(=CC)C -RETENTIONTIME: -CCS: 208.9039169 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -85.02819 50 -97.02822 130 -99.04388 60 -115.03889 330 -180.07837 1000 -181.08142 80 -261.11328 80 -263.12906 130 - -NAME: [(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate -PRECURSORMZ: 379.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O7 -Ontology: Menthane monoterpenoids -INCHIKEY: CARMWCSYOJNGRD-FFPTXMBDSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)C(=CCO)C)C1C(C)C)CO)C(=CC)C -RETENTIONTIME: -CCS: 208.9039169 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -85.02818 50 -97.02823 110 -115.03881 170 -178.06274 90 -180.07837 1000 -181.08133 80 - -NAME: [(1R,5S,6S)-3-(hydroxymethyl)-5-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] (E)-4-hydroxy-2-methylbut-2-enoate -PRECURSORMZ: 379.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O7 -Ontology: Menthane monoterpenoids -INCHIKEY: CARMWCSYOJNGRD-FFPTXMBDSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)C(=CCO)C)C1C(C)C)CO)C(=CC)C -RETENTIONTIME: -CCS: 208.9039169 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98701 100 -85.02818 90 -96.95885 110 -97.02822 120 -99.04387 50 -115.03889 80 -135.04402 210 -137.05968 100 -150.06755 230 -163.03909 100 -163.07549 180 -165.05478 570 -178.06274 340 -179.07135 90 -180.07843 1000 -181.08159 100 - -NAME: violaceol-II -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: SXPZFHCIUAADLD-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C -RETENTIONTIME: -CCS: 172.2915374 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.02831 110 -123.04395 830 -137.02328 1000 -138.03128 330 -139.03897 420 - -NAME: violaceol-II -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: SXPZFHCIUAADLD-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C -RETENTIONTIME: -CCS: 172.2915374 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.02825 350 -123.04402 1000 -124.04738 50 -137.02336 770 -138.03123 540 -139.03903 490 - -NAME: violaceol-II -PRECURSORMZ: 261.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: SXPZFHCIUAADLD-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C -RETENTIONTIME: -CCS: 172.2915374 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.054 190 -81.03327 160 -93.03333 50 -109.02831 1000 -110.03114 50 -123.04398 980 -137.02332 340 -138.03117 650 -139.03903 420 - -NAME: (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one -PRECURSORMZ: 203.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O3 -Ontology: Styrenes -INCHIKEY: IWINXMWZYVGFKC-JHLWKMQHSA-N -SMILES: O=C(C=C(O)C=CC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04909 1000 -120.05238 80 -145.02841 210 -161.05986 70 -203.07082 60 - -NAME: (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one -PRECURSORMZ: 203.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O3 -Ontology: Styrenes -INCHIKEY: IWINXMWZYVGFKC-JHLWKMQHSA-N -SMILES: O=C(C=C(O)C=CC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04905 1000 -120.05239 80 -145.02844 210 -161.05984 70 - -NAME: (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one -PRECURSORMZ: 203.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O3 -Ontology: Styrenes -INCHIKEY: IWINXMWZYVGFKC-JHLWKMQHSA-N -SMILES: O=C(C=C(O)C=CC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -117.03341 110 -119.04908 1000 -120.05238 80 -145.02841 130 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Chromones -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -206.05794 150 -221.08144 290 -233.08171 410 -234.08505 50 -251.09247 1000 -252.09572 140 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Chromones -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -164.01051 340 -176.01064 150 -179.03412 130 -191.03423 180 -206.05798 650 -207.06116 70 -209.04507 130 -218.05806 170 -221.08148 640 -222.08493 80 -233.08171 1000 -234.08522 140 -249.07684 110 -251.09247 700 -252.09576 100 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Chromones -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -65.00194 60 -79.01762 90 -91.01768 70 -104.02554 110 -105.03334 60 -108.02042 90 -109.02829 100 -111.04395 60 -123.00764 50 -123.044 100 -135.04402 90 -136.01547 470 -147.0441 50 -148.01558 130 -163.00284 50 -164.01054 1000 -165.01378 80 -176.01065 390 -179.0341 90 -191.03433 300 -203.03447 70 -206.05803 320 -217.05031 60 -218.05821 120 -221.08165 100 -233.08167 210 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0880737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: 1,4-benzodiazepines -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -102.03368 300 -121.02832 1000 -122.03167 70 -137.0233 60 -159.05537 460 -175.05045 400 -223.06343 90 -224.07137 110 -311.16895 50 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0880737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: 1,4-benzodiazepines -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -102.03365 520 -118.02864 60 -121.02829 1000 -122.03163 70 -159.05547 210 -175.05046 290 -223.06357 60 -224.07138 90 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0880737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: 1,4-benzodiazepines -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03329 80 -102.03367 280 -118.02867 60 -121.02834 1000 -122.03167 70 -175.05042 60 - -NAME: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NDXWYVRAUFPPEJ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CCC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03332 70 -147.04407 110 -149.05971 1000 -150.06305 90 -195.06558 640 -196.06905 70 - -NAME: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NDXWYVRAUFPPEJ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CCC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03331 210 -131.04907 90 -147.04408 280 -149.05977 1000 -150.06306 90 -195.06563 210 - -NAME: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NDXWYVRAUFPPEJ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CCC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.0333 1000 -94.03665 60 -119.04906 330 -121.06474 70 -131.04915 350 -147.04414 820 -148.04741 70 -149.05981 520 - -NAME: 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid -PRECURSORMZ: 223.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Alkyl-phenylketones -INCHIKEY: UYUOIPIOTPMHKV-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC(OC)=CC(O)=C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -137.05977 50 -164.04692 450 -179.07048 1000 -180.07422 120 -191.9931 120 -207.01669 110 -208.03712 60 -223.02802 400 -224.02769 70 - -NAME: 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid -PRECURSORMZ: 223.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Alkyl-phenylketones -INCHIKEY: UYUOIPIOTPMHKV-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC(OC)=CC(O)=C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -74.98946 50 -122.0361 50 -136.05183 260 -137.05994 100 -163.0392 50 -164.047 1000 -165.05025 90 -166.02631 70 -179.07053 710 -180.07426 80 -191.99316 280 -193.0134 60 -207.01674 50 -208.03712 60 -223.02803 410 -224.02785 70 - -NAME: 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid -PRECURSORMZ: 223.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Alkyl-phenylketones -INCHIKEY: UYUOIPIOTPMHKV-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC(OC)=CC(O)=C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 80 -74.98945 360 -93.00005 90 -105.03333 70 -121.02835 60 -122.03617 300 -136.05191 1000 -137.06021 80 -149.00861 250 -149.02338 300 -163.03914 350 -163.99803 140 -164.04706 820 -165.05038 80 -166.02621 60 -179.07051 100 -191.99312 390 -206.9967 70 -223.02809 130 - -NAME: 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Sesquiterpenoids -INCHIKEY: YCUWMGPYKGLQQF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(O)(C)C -RETENTIONTIME: -CCS: 181.1010604 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.03331 650 -137.02335 1000 -138.02669 70 -179.03412 230 -263.12906 120 -265.1084 70 -281.13959 860 -282.14294 140 -283.26434 420 - -NAME: 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Sesquiterpenoids -INCHIKEY: YCUWMGPYKGLQQF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(O)(C)C -RETENTIONTIME: -CCS: 181.1010604 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03331 1000 -94.03665 60 -137.02335 520 -179.03412 110 -281.1395 90 -283.26428 90 - -NAME: 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Sesquiterpenoids -INCHIKEY: YCUWMGPYKGLQQF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(O)(C)C -RETENTIONTIME: -CCS: 181.1010604 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -93.03333 1000 -94.03667 60 - -NAME: 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione -PRECURSORMZ: 639.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H32O14 -Ontology: Naphthopyranone glycosides -INCHIKEY: PONPPNYZKHNPKZ-BAHCCNBTSA-N -SMILES: O=C1OC2=CC=C(C=3C(=O)OC=4C=5C(OC6OC(C)C(O)C(O)C6OC7OC(C)C(O)C(OC)C7O)=CC=CC5C(O)=C1C4C23)C -RETENTIONTIME: -CCS: 232.9220061 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -332.03244 1000 -333.0372 240 - -NAME: 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione -PRECURSORMZ: 639.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H32O14 -Ontology: Naphthopyranone glycosides -INCHIKEY: PONPPNYZKHNPKZ-BAHCCNBTSA-N -SMILES: O=C1OC2=CC=C(C=3C(=O)OC=4C=5C(OC6OC(C)C(O)C(O)C6OC7OC(C)C(O)C(OC)C7O)=CC=CC5C(O)=C1C4C23)C -RETENTIONTIME: -CCS: 232.9220061 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -332.03244 1000 -333.03641 210 - -NAME: 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione -PRECURSORMZ: 639.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H32O14 -Ontology: Naphthopyranone glycosides -INCHIKEY: PONPPNYZKHNPKZ-BAHCCNBTSA-N -SMILES: O=C1OC2=CC=C(C=3C(=O)OC=4C=5C(OC6OC(C)C(O)C(O)C6OC7OC(C)C(O)C(OC)C7O)=CC=CC5C(O)=C1C4C23)C -RETENTIONTIME: -CCS: 232.9220061 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -220.05257 50 -248.04759 270 -252.04251 130 -276.04269 190 -288.04294 120 -289.04959 60 -294.05356 300 -304.03766 540 -305.04102 90 -332.0325 1000 -333.03613 180 - -NAME: [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 1095.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C55H84O22 -Ontology: Steroidal glycosides -INCHIKEY: ODGKTDLGCWUSEC-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C8(O)CCC(O)(C(=O)C)C18C)C=9C=CC=CC9 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02827 1000 -122.03159 60 - -NAME: [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 1095.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C55H84O22 -Ontology: Steroidal glycosides -INCHIKEY: ODGKTDLGCWUSEC-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C8(O)CCC(O)(C(=O)C)C18C)C=9C=CC=CC9 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.0283 1000 -122.03165 60 - -NAME: [17-acetyl-8,14,17-trihydroxy-3-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 1095.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C55H84O22 -Ontology: Steroidal glycosides -INCHIKEY: ODGKTDLGCWUSEC-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C8(O)CCC(O)(C(=O)C)C18C)C=9C=CC=CC9 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02831 1000 -122.0317 50 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Macrolides and analogues -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -123.04392 440 -147.04404 60 -149.02333 220 -191.03435 1000 -192.03772 100 -221.11786 230 -245.1181 90 -263.12885 360 -264.13229 60 -289.10818 340 -290.11179 60 -305.10324 160 -306.10654 130 -307.11899 760 -308.12225 140 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Macrolides and analogues -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -81.03327 60 -105.03336 50 -123.04394 670 -147.04407 230 -149.02333 530 -175.03922 60 -190.0265 100 -191.03442 1000 -192.0378 100 -221.11789 420 -222.1214 60 -245.11813 170 -263.12885 130 -289.10815 200 -305.10315 100 -306.10641 80 -307.11945 130 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Macrolides and analogues -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -63.02268 80 -65.00194 100 -81.03327 560 -103.05405 120 -105.03333 600 -107.01263 220 -119.04906 50 -123.04397 640 -146.0363 120 -147.04416 380 -149.02336 1000 -150.02655 80 -175.03914 100 -190.02655 210 -191.03477 270 -203.10724 50 -221.11789 170 -245.11821 60 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Diphenylethers -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02826 110 -122.0361 120 -123.04391 600 -137.02325 1000 -137.05962 500 -138.03114 940 -139.03424 70 -153.05473 620 -154.05801 50 -260.06906 60 -275.09274 70 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Diphenylethers -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -109.0283 190 -122.03612 200 -123.04395 460 -137.02327 590 -137.05962 340 -138.03113 1000 -139.03429 70 -153.05475 170 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Diphenylethers -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.02829 410 -122.03616 450 -123.04398 350 -137.02335 360 -137.05972 120 -138.03117 1000 -139.03436 60 - -NAME: 1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)ethanone -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: KDHNUTVJWLXEHG-UHFFFAOYSA-N -SMILES: O=C(C=1C=C(OC)C=2OC(C=CC2C1OC)(C)C)C -RETENTIONTIME: -CCS: 173.6867198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01248 310 -61.987 280 -78.98459 170 -99.9245 130 -153.86758 110 -160.84108 730 -181.91068 70 -184.00089 220 -184.504 70 -225.79825 120 -231.06598 1000 -232.06929 130 -233.0453 300 -246.08954 200 -248.06902 100 -261.08856 60 -261.11304 80 -262.09592 320 -262.59747 90 -263.0929 60 -263.13132 80 - -NAME: 1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)ethanone -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: KDHNUTVJWLXEHG-UHFFFAOYSA-N -SMILES: O=C(C=1C=C(OC)C=2OC(C=CC2C1OC)(C)C)C -RETENTIONTIME: -CCS: 173.6867198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01248 300 -61.98701 310 -63.9611 70 -78.98459 160 -79.95602 70 -96.95882 60 -99.92451 210 -115.9195 50 -116.92733 50 -135.91753 50 -153.86757 100 -160.84113 580 -184.0009 450 -184.50288 90 -203.07079 120 -205.04999 60 -231.06599 1000 -232.06926 140 -233.0453 350 - -NAME: 1-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)ethanone -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: KDHNUTVJWLXEHG-UHFFFAOYSA-N -SMILES: O=C(C=1C=C(OC)C=2OC(C=CC2C1OC)(C)C)C -RETENTIONTIME: -CCS: 173.6867198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -59.01249 800 -61.987 1000 -63.9611 400 -78.9846 290 -79.95603 710 -80.96386 60 -83.01254 180 -89.9244 100 -94.97953 70 -96.95882 300 -97.93002 60 -99.9245 830 -100.92465 90 -109.02827 90 -115.91949 210 -116.92735 130 -118.94081 210 -119.04909 50 -133.06476 80 -135.04405 120 -135.91753 150 -137.02333 100 -138.03119 80 -143.04919 80 -150.06758 50 -153.86757 190 -157.06485 60 -159.0441 90 -160.84111 780 -161.05988 230 -171.98267 80 -173.05994 50 -175.07556 140 -176.99306 100 -184.0009 880 -184.50258 130 -187.03926 410 -188.04781 150 -189.05534 110 -201.05515 210 -203.0708 1000 -204.07396 120 -205.05005 650 -231.06602 630 -232.06931 80 -233.04536 330 - -NAME: 5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: QSEIUMVWJJWZJP-PXZOOIHESA-N -SMILES: O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: 202.6791833 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01248 1000 -303.23303 700 -304.23645 140 -363.25436 600 -364.25757 140 - -NAME: 5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: QSEIUMVWJJWZJP-PXZOOIHESA-N -SMILES: O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: 202.6791833 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01248 1000 -303.23309 430 -304.23654 90 -363.25449 80 - -NAME: 5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: QSEIUMVWJJWZJP-PXZOOIHESA-N -SMILES: O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: 202.6791833 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01249 1000 - -NAME: (E)-1-[3-[(2,3-dihydroxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Linear diarylheptanoids -INCHIKEY: WEHFIEZHFRETHH-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -109.02828 430 -269.08194 1000 -270.0853 160 -281.08173 190 - -NAME: (E)-1-[3-[(2,3-dihydroxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Linear diarylheptanoids -INCHIKEY: WEHFIEZHFRETHH-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -109.02827 1000 -110.03159 60 -139.03888 90 -165.01834 110 -226.06319 130 -227.07114 70 -254.0583 200 -269.08191 1000 -270.08527 160 -281.08173 200 - -NAME: (E)-1-[3-[(2,3-dihydroxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Linear diarylheptanoids -INCHIKEY: WEHFIEZHFRETHH-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -65.00194 110 -97.02822 70 -108.02041 60 -109.02827 1000 -110.03165 50 -121.99978 60 -139.03897 60 -165.01839 90 -184.0522 50 -226.06313 90 -238.06329 50 -253.05042 70 -254.05817 50 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598876953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-UHFFFAOYSA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 220 -97.06461 200 -138.09135 60 -180.1022 80 -218.1545 400 -219.1579 50 -220.17023 70 -222.11316 90 -298.2178 70 -300.19681 60 -316.22821 1000 -317.23151 200 -358.23904 150 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598876953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-UHFFFAOYSA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 510 -79.05396 110 -83.01247 60 -95.04895 60 -97.0646 770 -138.09128 260 -180.10219 100 -213.96741 100 -218.15456 1000 -219.15796 130 -220.17029 210 -222.11299 60 -298.21744 100 -300.19678 80 -316.22812 350 -317.23117 60 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598876953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-UHFFFAOYSA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 1000 -79.05397 190 -82.06486 120 -95.04895 160 -97.06464 650 -138.09132 530 -161.0836 70 -218.15454 390 -220.37349 50 - -NAME: (+)-Dihydrokavain -PRECURSORMZ: 231.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O3 -Ontology: Kavalactones -INCHIKEY: VOOYTQRREPYRIW-LBPRGKRZSA-N -SMILES: O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2357909 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 70 -99.9245 980 -100.92464 110 -157.10126 70 -200.8582 1000 -201.85834 230 -229.18063 170 -233.15445 90 - -NAME: (+)-Dihydrokavain -PRECURSORMZ: 231.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O3 -Ontology: Kavalactones -INCHIKEY: VOOYTQRREPYRIW-LBPRGKRZSA-N -SMILES: O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2357909 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -99.9245 1000 -100.92464 120 -200.85822 260 -201.85835 60 -233.1544 60 - -NAME: (+)-Dihydrokavain -PRECURSORMZ: 231.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O3 -Ontology: Kavalactones -INCHIKEY: VOOYTQRREPYRIW-LBPRGKRZSA-N -SMILES: O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2357909 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -99.92449 1000 -100.92463 110 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -177.05484 100 -211.07591 1000 -212.07922 140 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -177.05486 70 -210.06805 90 -211.07593 1000 -212.07924 140 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03326 60 -117.03339 90 -145.02844 80 -210.06801 1000 -211.07617 770 -212.07936 110 - -NAME: (2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid -PRECURSORMZ: 506.27593994140614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: YQDJUXPUIRGKNV-MNOLRWOYSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C)C(O)C(=CC(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: 265.3787885 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -58.02848 330 -85.02819 1000 -95.04897 70 -124.03928 50 -133.10115 60 -154.08636 130 -180.06581 220 -191.10707 110 -197.08122 100 -231.13887 130 -250.14479 650 -251.14841 90 -290.17633 900 -291.17996 160 - -NAME: (2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid -PRECURSORMZ: 506.27593994140614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: YQDJUXPUIRGKNV-MNOLRWOYSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C)C(O)C(=CC(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: 265.3787885 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -58.02848 1000 -84.04416 80 -85.02819 960 -95.04897 210 -97.06461 80 -124.03924 100 -154.08636 110 -180.06583 160 -191.10709 180 -231.13885 230 -250.14478 240 -290.17636 280 - -NAME: (2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid -PRECURSORMZ: 506.27593994140614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: YQDJUXPUIRGKNV-MNOLRWOYSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C)C(O)C(=CC(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: 265.3787885 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -58.02848 1000 -84.04419 120 -85.02819 390 -95.04898 260 -97.06461 80 -110.02356 100 -124.03928 90 - -NAME: (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid -PRECURSORMZ: 425.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O4 -Ontology: Tocotrienols -INCHIKEY: QOFWRHWADNWKSU-LRXIOGKNSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C)C -RETENTIONTIME: -CCS: 224.1879996 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.04408 1000 -136.0473 70 -366.25665 190 -381.27997 110 - -NAME: (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid -PRECURSORMZ: 425.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O4 -Ontology: Tocotrienols -INCHIKEY: QOFWRHWADNWKSU-LRXIOGKNSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C)C -RETENTIONTIME: -CCS: 224.1879996 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.0441 1000 -136.04721 70 -366.25668 70 - -NAME: (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid -PRECURSORMZ: 425.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O4 -Ontology: Tocotrienols -INCHIKEY: QOFWRHWADNWKSU-LRXIOGKNSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C)C -RETENTIONTIME: -CCS: 224.1879996 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -107.04906 300 -135.04407 1000 -136.04718 60 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03325 70 -107.01269 80 -119.0491 150 -125.02329 1000 -126.02658 60 -151.00269 460 -269.04575 140 -295.02487 730 -296.03079 200 -309.04062 70 -321.04053 70 -389.10345 120 -415.08267 560 -416.08633 140 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03325 220 -65.00195 100 -83.01255 80 -93.03332 50 -107.01266 150 -119.04911 460 -125.02331 1000 -126.02663 50 -151.0027 290 -213.44283 70 -223.03984 60 -267.03012 180 -268.03711 70 -269.04575 180 -295.02493 830 -296.03094 240 -309.04086 60 -415.08273 110 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03325 790 -63.02268 100 -65.00197 410 -83.01254 200 -93.03333 100 -107.0127 140 -117.03352 50 -119.0491 1000 -120.05251 70 -125.02329 640 -145.02853 80 -151.00287 60 -155.04935 140 -159.04434 70 -167.04933 100 -179.0495 100 -183.04445 70 -195.04462 170 -199.03961 60 -201.05534 60 -211.03967 120 -223.03987 320 -239.03496 110 -267.03009 190 -268.0365 50 -295.02487 120 - -NAME: 6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 359.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O4 -Ontology: Diterpenoids -INCHIKEY: TUKYTUMQZQFKNX-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=CCC3C(C(=O)O)(C)CCCC23C)CC1(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01248 470 -299.20163 1000 -300.20517 200 - -NAME: 6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 359.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O4 -Ontology: Diterpenoids -INCHIKEY: TUKYTUMQZQFKNX-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=CCC3C(C(=O)O)(C)CCCC23C)CC1(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01248 1000 -253.19614 100 -299.20166 870 -300.2052 170 - -NAME: 6-acetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 359.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O4 -Ontology: Diterpenoids -INCHIKEY: TUKYTUMQZQFKNX-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=CCC3C(C(=O)O)(C)CCCC23C)CC1(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01248 1000 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.022216796875 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: 2-benzopyrans -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -153.98175 90 -197.97189 940 -198.97517 80 -199.96883 130 -212.9955 1000 -213.99876 100 -214.99243 150 -241.99858 120 -257.02231 420 -259.01898 70 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.022216796875 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: 2-benzopyrans -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -153.98169 320 -197.97185 1000 -198.97517 80 -199.96883 160 -212.9955 360 -214.99251 60 -241.99867 70 -257.02246 60 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.022216796875 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: 2-benzopyrans -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -141.9816 140 -153.98167 1000 -154.98489 70 -155.97876 130 -169.97678 90 -197.97194 480 -199.96898 60 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 325.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GXBAKQFLYWSOJH-YTXTXJHMSA-N -SMILES: O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.18427 1000 -326.18759 190 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 325.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GXBAKQFLYWSOJH-YTXTXJHMSA-N -SMILES: O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01132 260 -197.0271 70 -325.1843 1000 -326.18759 190 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 325.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GXBAKQFLYWSOJH-YTXTXJHMSA-N -SMILES: O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01132 1000 -184.015 60 -197.0271 380 -325.18439 80 - -NAME: 4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Gallic acid and derivatives -INCHIKEY: BYTQIIPUIDTMNL-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(O)C(OC)=C(O)C=C12)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -152.01057 60 -180.0056 550 -180.04193 190 -194.99281 320 -224.03227 1000 -225.03558 110 -239.05583 200 - -NAME: 4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Gallic acid and derivatives -INCHIKEY: BYTQIIPUIDTMNL-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(O)C(OC)=C(O)C=C12)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02829 90 -137.02328 230 -138.03123 160 -152.01045 470 -165.0184 60 -180.00571 1000 -180.04202 310 -181.00844 80 -194.99295 510 -224.03226 560 -225.03581 60 - -NAME: 4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Gallic acid and derivatives -INCHIKEY: BYTQIIPUIDTMNL-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(O)C(OC)=C(O)C=C12)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -108.0205 180 -109.02829 360 -123.00762 70 -124.01541 430 -137.02328 520 -138.0313 180 -152.01045 1000 -153.0136 70 -166.99779 50 -178.99779 90 -180.00578 230 -180.04202 50 -194.993 90 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 989.5842895507812 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O16 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: PQTARGHEXNJCRK-MOHXMFTGSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(OC(=O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.01251 880 -89.02312 540 -207.17493 170 -249.18604 210 -251.16519 390 -252.16855 50 -261.18616 80 -267.19684 60 -279.19662 280 -297.20731 110 -311.18665 60 -323.18661 190 -341.19708 1000 -342.20059 170 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 989.5842895507812 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O16 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: PQTARGHEXNJCRK-MOHXMFTGSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(OC(=O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01251 1000 -89.02312 300 -207.17487 140 -249.18596 200 -251.16516 140 -279.19656 80 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 989.5842895507812 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O16 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: PQTARGHEXNJCRK-MOHXMFTGSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(OC(=O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -71.0125 1000 -89.02312 100 - -NAME: 8-acetamido-2-methyl-7-oxononanoic acid -PRECURSORMZ: 242.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C12H21NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: UALLEVOGEQZKSX-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.02848 80 -88.03909 60 -111.08028 510 -112.03915 760 -130.04985 70 -156.13838 50 -182.11789 140 -200.12857 690 -201.13229 80 -224.12878 820 -225.13243 110 -242.13953 1000 -243.1434 140 - -NAME: 8-acetamido-2-methyl-7-oxononanoic acid -PRECURSORMZ: 242.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C12H21NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: UALLEVOGEQZKSX-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -58.02849 150 -84.04417 80 -86.05986 50 -88.03909 150 -109.06465 100 -111.08031 950 -112.03915 990 -112.08345 60 -128.07053 100 -130.04988 60 -156.13846 110 -182.11784 320 -200.12854 1000 -201.1322 110 -206.1181 60 -224.12877 500 -225.13261 70 -242.13962 270 - -NAME: 8-acetamido-2-methyl-7-oxononanoic acid -PRECURSORMZ: 242.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C12H21NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: UALLEVOGEQZKSX-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.02848 320 -84.0442 170 -86.05984 170 -88.03909 230 -109.06465 600 -111.08035 1000 -112.03917 420 -112.0837 50 -113.09607 60 -128.07063 60 -164.10724 50 -182.11786 280 -200.1286 380 - -NAME: (5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 243.12379455566412 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O5 -Ontology: Oxocins -INCHIKEY: KQJGPGHQDDZVHJ-ZZXKWVIFSA-N -SMILES: O=C1OC(CCC)C(O)C(O)C=CCCC1O -RETENTIONTIME: -CCS: 160.1711231 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01249 60 -61.98701 770 -69.03325 120 -72.9918 560 -83.04893 230 -85.06459 140 -95.04896 110 -97.06462 60 -109.06467 140 -111.04397 1000 -111.08036 50 -112.03922 60 -112.04727 60 -113.0596 70 -125.0597 70 -129.0546 180 -157.04965 120 -163.11185 90 -181.15898 130 -197.90585 270 -200.12869 50 -207.10223 80 -224.12901 60 -225.14929 250 -241.21716 50 -242.13979 80 -242.1761 280 -243.12373 770 -244.12712 100 - -NAME: (5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 243.12379455566412 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O5 -Ontology: Oxocins -INCHIKEY: KQJGPGHQDDZVHJ-ZZXKWVIFSA-N -SMILES: O=C1OC(CCC)C(O)C(O)C=CCCC1O -RETENTIONTIME: -CCS: 160.1711231 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03324 60 -59.01251 50 -61.98701 1000 -69.03326 170 -72.9918 600 -83.04894 350 -85.06458 170 -93.03333 70 -95.04897 110 -97.06466 60 -109.0647 90 -111.04397 720 -111.08036 70 -123.08041 60 -129.05463 100 -181.159 170 -184.50267 60 -197.90581 120 -225.14931 180 -242.17612 70 -243.12383 110 - -NAME: (5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 243.12379455566412 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O5 -Ontology: Oxocins -INCHIKEY: KQJGPGHQDDZVHJ-ZZXKWVIFSA-N -SMILES: O=C1OC(CCC)C(O)C(O)C=CCCC1O -RETENTIONTIME: -CCS: 160.1711231 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.03324 90 -61.98701 1000 -69.03323 130 -72.99181 350 -81.03329 60 -83.04893 260 -85.06459 80 -93.03329 60 -95.04898 50 -111.04399 110 - -NAME: [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GFDOSVZSTRYXMK-UHFFFAOYSA-N -SMILES: O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 670 -78.9846 50 -79.95603 120 -80.96385 100 -94.97953 110 -96.95882 1000 -283.26425 50 -347.25934 80 -363.1131 130 -363.14954 180 - -NAME: [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GFDOSVZSTRYXMK-UHFFFAOYSA-N -SMILES: O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01248 510 -79.95603 180 -80.96384 110 -94.97954 80 -96.95881 1000 - -NAME: [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate -PRECURSORMZ: 363.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GFDOSVZSTRYXMK-UHFFFAOYSA-N -SMILES: O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 420 -79.95603 340 -80.96385 110 -94.97955 80 -95.951 90 -96.95881 1000 -99.92451 50 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -267.06638 270 -282.08975 150 -294.08969 60 -363.16031 1000 -364.16379 230 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -145.02841 130 -147.04402 50 -161.0598 70 -186.03152 60 -226.06317 60 -241.05034 70 -253.05045 60 -254.05838 90 -266.09485 60 -267.06635 1000 -268.06979 160 -279.06616 100 -282.08975 120 -285.11322 60 -293.08203 60 -294.08966 150 -319.17023 50 -363.16034 730 -364.16373 170 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -65.00192 120 -103.0541 50 -136.98691 110 -143.04912 90 -145.0284 810 -146.03169 60 -147.04407 160 -161.05983 150 -173.02357 170 -175.11211 60 -186.03159 100 -187.03946 70 -189.01859 460 -215.03456 80 -223.07605 70 -225.05534 70 -226.06313 80 -239.07111 70 -241.05045 60 -249.09175 70 -253.05054 120 -265.0871 100 -267.06625 1000 -268.06967 160 -279.06601 90 -293.08206 100 - -NAME: Estrone -PRECURSORMZ: 269.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: 173.7911577 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95604 70 -80.96387 120 -110.95679 530 -112.93606 1000 -114.93187 60 -156.9084 50 -189.88852 90 - -NAME: Estrone -PRECURSORMZ: 269.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: 173.7911577 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95605 180 -80.96387 220 -99.92456 60 -110.95676 900 -112.93607 1000 -112.95254 60 -114.93185 60 - -NAME: Estrone -PRECURSORMZ: 269.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: 173.7911577 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98463 70 -79.95605 340 -80.96387 200 -95.93328 130 -99.92458 80 -110.95679 1000 -112.93607 490 -112.9526 60 - -NAME: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 523.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O13 -Ontology: Phenolic glycosides -INCHIKEY: GDCHGVOUTCXBSI-JALRXJJFSA-N -SMILES: O=C(OCC1(O)COC(OC2C(O)C(O)C(OC2OC3=CC=C(O)C=C3)CO)C1O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 227.2831243 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -93.03327 170 -137.02325 1000 -138.02658 70 - -NAME: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 523.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O13 -Ontology: Phenolic glycosides -INCHIKEY: GDCHGVOUTCXBSI-JALRXJJFSA-N -SMILES: O=C(OCC1(O)COC(OC2C(O)C(O)C(OC2OC3=CC=C(O)C=C3)CO)C1O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 227.2831243 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -93.03325 570 -137.02327 1000 -138.0266 70 - -NAME: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 523.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O13 -Ontology: Phenolic glycosides -INCHIKEY: GDCHGVOUTCXBSI-JALRXJJFSA-N -SMILES: O=C(OCC1(O)COC(OC2C(O)C(O)C(OC2OC3=CC=C(O)C=C3)CO)C1O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 227.2831243 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001761; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03327 1000 -94.03662 60 -108.02041 70 -109.02821 60 -137.02332 250 - -NAME: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: TURHNAJJDDIVGC-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C=2C=C(OC)C=C(OC)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.01259 180 -108.02036 80 -123.00757 50 -135.00764 110 -136.01546 1000 -137.01871 60 -271.06122 140 -286.08463 90 -301.10809 890 -302.1116 160 - -NAME: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: TURHNAJJDDIVGC-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C=2C=C(OC)C=C(OC)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.01258 160 -108.02041 330 -109.02818 50 -135.00766 120 -136.01549 1000 -137.01872 70 -271.06128 150 -301.10815 110 - -NAME: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: TURHNAJJDDIVGC-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C=2C=C(OC)C=C(OC)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -80.02543 290 -91.01766 170 -107.01263 60 -108.02042 1000 -109.0238 60 -135.00757 110 -135.04395 90 -136.01541 380 - -NAME: [3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Tannins -INCHIKEY: LWOXGQKLDYQLMZ-ZZXKWVIFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -119.049 70 -123.00759 140 -125.02325 210 -145.02846 150 -151.00269 220 -161.05986 100 -163.03915 440 -168.00558 70 -169.01334 1000 -170.01674 70 -177.05489 90 -205.04997 360 -211.0242 160 -235.06085 130 -265.07187 390 -266.07507 50 -313.05646 70 - -NAME: [3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Tannins -INCHIKEY: LWOXGQKLDYQLMZ-ZZXKWVIFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01249 70 -71.0125 80 -95.01258 60 -107.0126 60 -113.02319 50 -119.049 490 -123.00758 530 -124.01544 110 -125.02319 840 -133.06471 90 -139.00259 70 -141.0182 100 -145.02846 520 -151.0027 240 -161.05983 580 -162.06329 50 -163.03911 830 -164.04245 80 -168.00548 80 -169.01338 1000 -170.01677 60 -177.05493 180 -205.05003 460 -211.02426 110 -213.81111 60 -265.07193 120 - -NAME: [3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Tannins -INCHIKEY: LWOXGQKLDYQLMZ-ZZXKWVIFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01249 120 -67.01761 60 -71.01248 100 -79.01759 80 -93.0333 60 -95.01254 120 -107.01258 300 -117.03339 280 -119.04904 1000 -120.05239 80 -121.02835 60 -123.00758 440 -124.01543 130 -125.02328 930 -126.0267 50 -132.05705 100 -133.0648 370 -145.02843 900 -146.03178 60 -161.05988 340 -163.03915 190 -169.01332 140 -177.05486 70 - -NAME: 2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: HGHSJJSYVZPIAW-NWMIEQKASA-N -SMILES: O=C1OC=2C=C3OC(C(OC4OC(CO)C(O)C(O)C4O)C3=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 193.200126 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 490 -71.0125 300 -85.02818 60 -89.02309 220 -101.02315 170 -113.02315 130 -119.03374 60 -175.03934 60 -185.02364 580 -186.02705 60 -189.01862 430 -203.03433 960 -204.03778 100 -215.07082 130 -243.06604 1000 -244.06934 140 -261.07687 160 - -NAME: 2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: HGHSJJSYVZPIAW-NWMIEQKASA-N -SMILES: O=C1OC=2C=C3OC(C(OC4OC(CO)C(O)C(O)C4O)C3=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 193.200126 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01249 810 -71.0125 420 -85.02818 110 -89.02309 180 -101.02316 140 -113.02315 110 -160.01569 60 -161.0235 150 -174.0314 90 -175.03937 140 -185.02359 760 -186.02704 80 -189.01862 430 -203.03429 1000 -204.03777 100 -215.07079 200 -225.0553 60 -227.03448 50 -243.0661 800 -244.06941 110 - -NAME: 2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: HGHSJJSYVZPIAW-NWMIEQKASA-N -SMILES: O=C1OC=2C=C3OC(C(OC4OC(CO)C(O)C(O)C4O)C3=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 193.200126 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 1000 -71.0125 390 -85.02818 110 -104.02551 50 -129.03348 80 -133.0284 80 -147.04416 150 -157.02853 180 -160.01559 170 -161.02348 660 -162.02681 60 -174.0314 140 -175.03941 150 -185.02357 390 -189.01862 120 -203.0343 380 -215.07077 120 -243.06616 90 - -NAME: 5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Diterpene lactones -INCHIKEY: DLHZVTVUHATYAU-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(O)C(=CC(=O)CC43)C -RETENTIONTIME: -CCS: 184.5741198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03322 120 -59.0125 120 -78.9846 160 -83.04892 140 -108.02044 170 -122.03617 1000 -123.03945 60 -123.04401 280 -135.04405 180 -136.05205 90 -137.05981 50 -148.05191 60 -149.09613 50 -151.07544 60 -163.03912 70 -171.10181 80 -201.09161 80 -203.10736 50 -204.11551 50 -217.12306 60 -227.10751 140 -241.12323 70 -243.13898 130 -265.18109 60 -267.13925 130 -270.12634 110 -283.19156 130 -284.19492 50 -285.14972 770 -286.15329 150 -327.18127 250 -327.21802 170 -328.1839 200 -328.2207 80 -329.08539 250 -329.13962 70 - -NAME: 5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Diterpene lactones -INCHIKEY: DLHZVTVUHATYAU-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(O)C(=CC(=O)CC43)C -RETENTIONTIME: -CCS: 184.5741198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.03322 120 -59.01249 110 -78.98458 130 -83.04893 130 -108.02045 230 -122.03612 1000 -123.03941 60 -123.04395 150 -135.04399 170 -136.052 90 -137.05981 50 -148.05191 100 -171.10182 60 -185.00739 70 -227.10748 80 -243.13881 50 -267.1391 50 -270.12622 50 -285.14975 150 -327.1806 140 -328.18271 130 -329.08539 100 - -NAME: 5'-(furan-3-yl)-4a-hydroxy-4,7-dimethylspiro[5,6,7,8a-tetrahydro-1H-naphthalene-8,3'-oxolane]-2,2'-dione -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Diterpene lactones -INCHIKEY: DLHZVTVUHATYAU-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(O)C(=CC(=O)CC43)C -RETENTIONTIME: -CCS: 184.5741198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03322 100 -59.0125 90 -63.96112 80 -67.01762 70 -78.98459 80 -83.0489 80 -107.04904 70 -108.02045 290 -121.02832 80 -122.03612 1000 -123.03947 70 -135.04399 130 -136.05199 80 -148.05188 80 -185.00739 220 -199.0229 140 - -NAME: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Medium-chain fatty acids -INCHIKEY: QWDCJWDUPSTHHK-SNAWJCMRSA-N -SMILES: O=C(OC(CCC(=O)O)CCCCC1=C(C(=O)CC1)CC=CCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01248 1000 - -NAME: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Medium-chain fatty acids -INCHIKEY: QWDCJWDUPSTHHK-SNAWJCMRSA-N -SMILES: O=C(OC(CCC(=O)O)CCCCC1=C(C(=O)CC1)CC=CCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01248 1000 - -NAME: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Medium-chain fatty acids -INCHIKEY: QWDCJWDUPSTHHK-SNAWJCMRSA-N -SMILES: O=C(OC(CCC(=O)O)CCCCC1=C(C(=O)CC1)CC=CCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01248 1000 - -NAME: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: WVFNARDJAJTRAI-ZRGNYTFBSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -191.14346 50 -193.15904 110 -203.14346 270 -221.15414 1000 -222.15755 150 -247.13368 70 -265.14545 190 - -NAME: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: WVFNARDJAJTRAI-ZRGNYTFBSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -96.95881 180 -121.99055 60 -191.14334 210 -193.15909 340 -203.14354 480 -204.14694 70 -206.13058 50 -221.15417 1000 -222.15771 150 -265.14658 80 - -NAME: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: WVFNARDJAJTRAI-ZRGNYTFBSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.0332 170 -79.95601 110 -83.0489 150 -93.03334 220 -96.95884 1000 -106.04119 90 -109.06462 120 -121.99053 310 -125.09604 80 -175.11201 330 -177.12761 140 -187.11217 80 -191.14343 990 -192.14685 130 -193.15912 730 -194.16257 100 -201.12793 80 -203.14357 690 -204.147 90 -206.13086 60 -221.15436 450 -222.15759 60 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -69.03324 430 -285.18594 320 -286.18939 60 -287.20151 750 -288.20493 150 -301.18073 80 -331.19144 1000 -332.19479 210 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -69.03322 1000 -71.04887 90 -189.1277 80 -191.14343 60 -285.18594 440 -286.1893 90 -287.2016 470 -288.2048 90 -301.18079 70 -331.1915 230 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03323 1000 -71.04889 60 -109.06471 100 -175.11209 120 -189.12796 70 - -NAME: [3-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[3-[5-[5-[5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1831.78076171875 -PRECURSORTYPE: [M-H]- -FORMULA: C86H128O42 -Ontology: Triterpene saponins -INCHIKEY: QPNUGFQLBMFLFT-OBGWFSINSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C)C(OC1OC2COC(OC3COC(OC4C(O)C(O)COC4OC5C(O)C(O)C(OC5CO)OC6CCC7(C)C(CCC8(C)C7CC=C9C%10CC(C)(C)CCC%10(C(=O)OC%11OC(CO)C(O)C(O)C%11OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C(O)CC98C)C6(C)C)C(O)C3O)C(O)C2O)COC(=O)C)C=CC=%14C=CC=CC%14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 62 -131.03378 470 -143.03383 210 -145.04948 110 -147.04402 180 -149.04449 140 -156.0656 60 -161.04454 90 -166.05003 180 -173.04465 150 -184.06081 90 -191.05547 480 -202.07156 110 -205.07123 200 -233.06636 100 -235.08205 80 -263.07718 1000 -264.0806 90 -305.08774 50 -323.09827 540 -324.10165 60 -334.11429 80 -337.11417 60 -471.34769 280 -472.35156 80 -579.36932 60 -582.38007 310 -583.38385 110 -594.41699 120 -612.42773 170 -613.43109 60 -638.40637 100 -656.41766 130 -674.42804 60 -726.46008 50 -744.47064 320 -745.47418 130 -770.44995 70 -788.45984 420 -789.46411 180 -806.47083 320 -807.47467 130 -818.47064 290 -819.47424 130 -836.48181 90 -858.5025 70 -876.51331 70 -902.49255 110 -903.49585 50 -920.50317 380 -921.50647 180 -938.51373 280 -939.51697 130 -950.51361 130 -951.51593 70 -968.52332 320 -969.52661 160 -1082.55432 360 -1083.55823 190 -1084.56116 60 -1100.5647 560 -1101.5686 310 -1102.57178 90 - -NAME: [3-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[3-[5-[5-[5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1831.78076171875 -PRECURSORTYPE: [M-H]- -FORMULA: C86H128O42 -Ontology: Triterpene saponins -INCHIKEY: QPNUGFQLBMFLFT-OBGWFSINSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C)C(OC1OC2COC(OC3COC(OC4C(O)C(O)COC4OC5C(O)C(O)C(OC5CO)OC6CCC7(C)C(CCC8(C)C7CC=C9C%10CC(C)(C)CCC%10(C(=O)OC%11OC(CO)C(O)C(O)C%11OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C(O)CC98C)C6(C)C)C(O)C3O)C(O)C2O)COC(=O)C)C=CC=%14C=CC=CC%14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -129.01817 90 -131.03381 1000 -137.02327 50 -138.0549 100 -140.03419 190 -142.04982 80 -143.03384 370 -145.04951 210 -147.04405 350 -149.04437 100 -154.04991 110 -156.06555 60 -161.04457 90 -161.05984 70 -166.04997 440 -173.04462 210 -184.06071 150 -191.05533 640 -202.07149 450 -205.07115 140 -233.06644 100 -263.07724 550 -264.08069 50 -323.09824 140 -334.11429 60 -407.33188 360 -408.33536 100 -425.34238 60 -453.33746 120 -471.34824 590 -472.3515 180 -554.38531 110 -579.36938 120 -582.38025 390 -583.38367 130 -594.41711 150 -595.42053 50 -612.42877 160 -613.4317 60 -638.40662 110 -656.41711 240 -657.42059 90 -674.42816 170 -675.43097 60 -730.41748 60 -748.42889 80 -762.44348 70 -770.44952 70 -788.45996 430 -789.46326 190 -806.46997 490 -807.47418 210 -818.47052 60 -862.46014 90 -880.47101 70 -902.49127 60 -920.50189 230 -921.5058 110 -938.51276 190 -939.5163 90 -968.52283 110 -969.5271 60 -1082.55261 50 -1100.56494 120 -1101.56885 70 - -NAME: [3-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[5-[3-[5-[5-[5-acetyloxy-6-(acetyloxymethyl)-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1831.78076171875 -PRECURSORTYPE: [M-H]- -FORMULA: C86H128O42 -Ontology: Triterpene saponins -INCHIKEY: QPNUGFQLBMFLFT-OBGWFSINSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C)C(OC1OC2COC(OC3COC(OC4C(O)C(O)COC4OC5C(O)C(O)C(OC5CO)OC6CCC7(C)C(CCC8(C)C7CC=C9C%10CC(C)(C)CCC%10(C(=O)OC%11OC(CO)C(O)C(O)C%11OC%12OCC(OC%13OCC(O)(CO)C%13O)C(O)C%12O)C(O)CC98C)C6(C)C)C(O)C3O)C(O)C2O)COC(=O)C)C=CC=%14C=CC=CC%14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -126.05486 50 -128.03413 120 -129.01817 110 -131.03383 950 -131.04904 70 -136.03928 70 -137.02335 70 -138.0549 220 -140.03419 340 -142.0498 120 -143.03383 300 -145.04953 130 -147.04407 420 -154.04997 170 -161.05983 170 -166.04999 470 -173.04463 150 -184.06079 140 -191.05533 360 -202.07146 380 -245.15459 180 -263.07724 160 -391.30072 130 -407.33185 1000 -408.33539 270 -409.31146 60 -413.30609 80 -425.34241 130 -427.35742 60 -453.33752 210 -454.34091 50 -471.34821 500 -472.35144 150 -554.38513 90 -582.38037 150 -656.41718 130 -674.4281 90 -730.41748 150 -748.42847 270 -749.4317 110 -762.44336 80 -788.46069 110 -806.47028 160 -807.47375 60 -862.46033 100 -880.47113 90 - -NAME: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 375.2177124023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O5 -Ontology: Diterpenoids -INCHIKEY: KLGPVOFVVYHEGO-VBIQWIQDSA-N -SMILES: O=CC1=CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)O)COC(=O)C -RETENTIONTIME: -CCS: 205.389069 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01248 1000 -205.12288 70 -259.2067 110 -271.20679 160 -289.21741 180 -291.23328 60 - -NAME: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 375.2177124023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O5 -Ontology: Diterpenoids -INCHIKEY: KLGPVOFVVYHEGO-VBIQWIQDSA-N -SMILES: O=CC1=CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)O)COC(=O)C -RETENTIONTIME: -CCS: 205.389069 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01248 1000 -259.20679 130 -271.20694 110 - -NAME: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 375.2177124023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O5 -Ontology: Diterpenoids -INCHIKEY: KLGPVOFVVYHEGO-VBIQWIQDSA-N -SMILES: O=CC1=CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)O)COC(=O)C -RETENTIONTIME: -CCS: 205.389069 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01249 1000 - -NAME: 2-[(5S,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0?,??.0?,??.0??,??.0??,??.0??,??]octatriaconta-1(38),11(16),12,14,17,19,21,34,36-nonaen-29-yl]acetic acid -PRECURSORMZ: 953.0901489257812 -PRECURSORTYPE: [M-H]- -FORMULA: C41H30O27 -Ontology: Hydrolyzable tannins -INCHIKEY: HGJXAVROWQLCTP-YSNZXMJVSA-N -SMILES: O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3 -RETENTIONTIME: -CCS: 267.1669273 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -169.01335 50 -203.03442 70 -205.05013 140 -221.0452 50 -231.02965 90 -237.00389 50 -247.02466 80 -249.04041 70 -275.01984 300 -293.0304 60 -300.99896 1000 -302.00235 140 - -NAME: 2-[(5S,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0?,??.0?,??.0??,??.0??,??.0??,??]octatriaconta-1(38),11(16),12,14,17,19,21,34,36-nonaen-29-yl]acetic acid -PRECURSORMZ: 953.0901489257812 -PRECURSORTYPE: [M-H]- -FORMULA: C41H30O27 -Ontology: Hydrolyzable tannins -INCHIKEY: HGJXAVROWQLCTP-YSNZXMJVSA-N -SMILES: O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3 -RETENTIONTIME: -CCS: 267.1669273 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -175.03917 60 -193.01358 90 -203.03442 150 -205.05006 100 -221.04509 60 -229.0139 50 -231.02951 120 -247.02467 70 -257.00897 60 -275.01981 220 -300.99878 1000 -302.00217 140 - -NAME: 2-[(5S,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0?,??.0?,??.0??,??.0??,??.0??,??]octatriaconta-1(38),11(16),12,14,17,19,21,34,36-nonaen-29-yl]acetic acid -PRECURSORMZ: 953.0901489257812 -PRECURSORTYPE: [M-H]- -FORMULA: C41H30O27 -Ontology: Hydrolyzable tannins -INCHIKEY: HGJXAVROWQLCTP-YSNZXMJVSA-N -SMILES: O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3 -RETENTIONTIME: -CCS: 267.1669273 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -95.01257 70 -105.03338 50 -109.02829 100 -117.03338 90 -119.04906 110 -121.02826 80 -123.00756 90 -125.02319 220 -129.03342 50 -131.04909 80 -133.0284 90 -135.04395 60 -137.02327 190 -145.02846 240 -147.04405 230 -149.02333 240 -149.05971 90 -157.02847 100 -159.04425 230 -161.02356 120 -163.00266 100 -163.03912 140 -165.01854 70 -173.02361 240 -175.0392 390 -177.01857 200 -177.05493 50 -185.02373 250 -187.03944 70 -189.01863 160 -190.02673 130 -191.03453 170 -193.01361 120 -201.01877 300 -203.03447 400 -205.01376 90 -213.01878 60 -216.00572 60 -217.01395 100 -226.99823 60 -229.01395 480 -230.01839 50 -231.02959 100 -242.99336 50 -245.00905 200 -247.0247 50 -257.009 200 -258.01611 80 -275.01978 80 -283.99609 270 -299.99109 300 -300.99878 1000 -302.00226 130 - -NAME: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1751.7908935546877 -PRECURSORTYPE: [M-H]- -FORMULA: C82H128O40 -Ontology: Triterpene saponins -INCHIKEY: OKNVMWXBWKWFGA-ROPCREHHSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(OC(=O)C)C(O)C8OC9OC(COC(=O)C)C(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)C(O)C2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)CO)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -124.01537 60 -124.03918 60 -125.02319 540 -131.0338 570 -140.03418 110 -143.03383 90 -145.0495 210 -149.04446 190 -156.06555 190 -161.04453 250 -166.04999 400 -183.10184 90 -184.06071 220 -191.05539 530 -202.07158 180 -205.07115 420 -233.06641 150 -235.08215 260 -263.0773 70 -298.0932 60 -334.11453 180 -337.11411 190 -441.33755 80 -552.37 80 -610.41199 290 -611.41504 110 -628.4223 400 -629.4256 140 -742.45404 190 -743.45789 80 -760.46497 1000 -761.46826 420 -762.47125 90 -776.45941 90 -804.45428 130 -805.45807 60 -834.4657 80 -874.49677 220 -875.49988 110 -892.50647 230 -893.50995 110 -922.51709 70 -936.49664 110 -937.49988 50 -954.50714 80 -984.5177 100 -1054.55933 110 -1055.56287 60 -1098.54993 100 -1099.55225 60 -1116.55981 210 -1117.56299 120 - -NAME: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1751.7908935546877 -PRECURSORTYPE: [M-H]- -FORMULA: C82H128O40 -Ontology: Triterpene saponins -INCHIKEY: OKNVMWXBWKWFGA-ROPCREHHSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(OC(=O)C)C(O)C8OC9OC(COC(=O)C)C(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)C(O)C2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)CO)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -124.0154 120 -124.03922 300 -125.02322 590 -131.03378 1000 -138.05498 120 -139.11166 50 -140.03418 280 -142.0499 140 -143.03389 80 -145.04955 300 -149.04451 130 -154.04997 130 -156.0657 120 -161.04459 160 -166.05011 680 -183.10196 90 -184.06084 230 -191.05545 560 -200.05582 50 -202.0715 850 -203.07494 60 -205.07121 250 -233.06638 120 -334.11432 140 -405.31616 110 -423.32654 70 -425.30612 50 -425.34253 80 -439.32162 60 -441.33701 210 -442.34085 50 -487.34274 50 -552.36945 120 -610.41229 250 -611.41614 90 -626.40619 60 -628.42181 320 -629.42578 120 -760.466 120 -804.45581 70 -822.46558 70 -936.49878 50 -954.50812 60 - -NAME: [3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-6-(hydroxymethyl)oxan-2-yl] 10-[6-[[5-acetyloxy-3-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1751.7908935546877 -PRECURSORTYPE: [M-H]- -FORMULA: C82H128O40 -Ontology: Triterpene saponins -INCHIKEY: OKNVMWXBWKWFGA-ROPCREHHSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(OC(=O)C)C(O)C8OC9OC(COC(=O)C)C(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)C(O)C2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)CO)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -122.02354 80 -123.00755 60 -123.03138 130 -124.01543 220 -124.03918 1000 -125.02321 640 -126.05484 80 -128.03415 150 -131.03381 930 -136.03925 90 -138.0549 340 -139.11169 60 -140.03419 500 -142.0498 200 -143.03383 50 -145.04953 150 -151.02638 60 -152.03427 50 -154.04997 200 -166.04999 640 -170.04495 70 -182.045 60 -183.10184 60 -184.06073 200 -191.05533 220 -200.05583 60 -202.07156 550 -373.25391 140 -389.28516 190 -390.28955 50 -405.31616 360 -406.3197 90 -407.29517 50 -409.31076 50 -411.32681 120 -423.3269 360 -424.33017 100 -425.3063 250 -425.34229 120 -426.30988 60 -429.33771 100 -439.32178 160 -441.33752 310 -442.34061 90 -536.33783 100 -552.36951 60 -748.42841 50 - -NAME: 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Flavonoid O-glycosides -INCHIKEY: FTVKHUHJWDMWIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 -RETENTIONTIME: -CCS: 243.8306136 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.049 60 -135.00757 180 -153.01834 50 -255.06607 1000 -256.06943 140 -549.16168 60 - -NAME: 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Flavonoid O-glycosides -INCHIKEY: FTVKHUHJWDMWIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 -RETENTIONTIME: -CCS: 243.8306136 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01765 90 -119.04906 570 -135.00761 1000 -136.01099 60 -153.0183 290 -255.06627 870 -256.06955 120 - -NAME: 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Flavonoid O-glycosides -INCHIKEY: FTVKHUHJWDMWIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 -RETENTIONTIME: -CCS: 243.8306136 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.01763 430 -119.04906 1000 -120.05237 70 -135.00764 450 -153.01828 120 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Aromatic monoterpenoids -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -147.08051 290 -150.0312 180 -172.08846 80 -191.07063 280 -201.12793 320 -204.07858 60 -213.12804 360 -214.13144 50 -216.0788 60 -217.08676 160 -219.06587 80 -231.13892 100 -234.0896 510 -235.09288 60 -245.11821 180 -257.11832 130 -266.07977 240 -275.12909 550 -276.13226 90 -281.19116 80 -293.19135 90 -303.12396 130 -311.20187 80 -343.19171 100 -355.19189 330 -356.19507 70 -373.20212 1000 -374.20566 230 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Aromatic monoterpenoids -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -106.04115 350 -107.04894 100 -147.08046 760 -148.08389 60 -150.03123 400 -160.08852 210 -161.09654 100 -164.0471 90 -172.08858 500 -173.09689 210 -175.0757 70 -182.02144 60 -191.07076 210 -201.12788 800 -202.1313 110 -204.07857 210 -213.12793 970 -214.1315 130 -214.84129 60 -216.07855 170 -217.08649 1000 -218.08992 110 -219.06583 80 -231.13893 60 -234.08957 480 -235.09303 50 -245.11812 200 -257.11832 180 -266.07974 280 -275.12903 260 -281.19113 140 -293.19128 180 -303.1239 130 -355.19156 170 -373.20203 110 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Aromatic monoterpenoids -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -106.04118 500 -107.049 80 -120.05687 50 -133.06487 50 -147.08049 200 -150.03125 110 -157.06499 170 -160.08852 160 -171.0807 50 -172.08858 280 -173.09642 1000 -174.09972 120 -201.12796 110 -213.12787 170 -217.08647 530 -218.09006 60 - -NAME: [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Linear diarylheptanoids -INCHIKEY: HLPXMGYELYMAQM-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 214.7891462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01249 170 -191.10713 130 -297.14969 1000 -298.15314 190 -315.16049 120 -357.1709 190 - -NAME: [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Linear diarylheptanoids -INCHIKEY: HLPXMGYELYMAQM-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 214.7891462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 270 -122.03614 60 -135.04401 80 -191.10713 260 -297.14951 1000 -298.15295 190 -315.16031 290 -316.16342 50 - -NAME: [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Linear diarylheptanoids -INCHIKEY: HLPXMGYELYMAQM-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 214.7891462 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 850 -93.03332 150 -106.04123 80 -108.02045 410 -122.03616 1000 -123.03957 60 -135.04402 850 -136.04735 50 -148.05191 50 -191.10713 450 -192.11053 50 -193.08638 60 -297.14975 230 -315.16052 160 - -NAME: 6-{[2,22-bis(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1449.654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C68H106O33 -Ontology: Triterpene saponins -INCHIKEY: OZHHCUMXMKJHSM-MXAYSNPKSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(OC(=O)C)CC54C)C(OC(=O)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -101.02313 240 -113.02314 340 -115.03878 390 -127.03883 150 -131.03375 520 -143.03387 580 -145.04948 220 -149.04449 130 -161.04451 70 -191.05544 420 -205.07118 1000 -206.0746 60 -233.06628 80 -337.11398 450 -563.37427 100 -565.38971 60 -669.40143 130 -1269.59192 50 -1449.65503 180 -1450.65918 120 - -NAME: 6-{[2,22-bis(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1449.654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C68H106O33 -Ontology: Triterpene saponins -INCHIKEY: OZHHCUMXMKJHSM-MXAYSNPKSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(OC(=O)C)CC54C)C(OC(=O)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -101.02314 340 -109.02819 100 -111.00744 50 -113.02312 550 -115.03882 840 -125.02322 80 -127.03885 220 -131.0338 1000 -139.0025 50 -143.03391 690 -145.04956 170 -191.05533 230 -205.07111 400 -563.37433 170 -669.40131 350 -670.40479 100 - -NAME: 6-{[2,22-bis(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1449.654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C68H106O33 -Ontology: Triterpene saponins -INCHIKEY: OZHHCUMXMKJHSM-MXAYSNPKSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(OC(=O)C)CC54C)C(OC(=O)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -101.02312 480 -108.02042 170 -109.02821 380 -111.00746 160 -113.02314 1000 -115.03878 780 -125.02325 90 -127.03889 80 -131.0338 600 -220.6223 70 -220.63074 120 - -NAME: 8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Aryltetralin lignans -INCHIKEY: ZZNLYJRVCVLQOY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2C3=CC(O)=C(OC)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.03329 110 -173.05984 280 -225.05524 360 -226.05899 60 -282.1261 840 -283.12961 160 -297.15213 1000 -298.15533 180 -299.12909 270 - -NAME: 8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Aryltetralin lignans -INCHIKEY: ZZNLYJRVCVLQOY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2C3=CC(O)=C(OC)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.03329 190 -173.05984 270 -183.01128 140 -188.0835 50 -225.05525 1000 -226.05855 150 -281.11832 50 -282.1261 300 -283.12967 60 -297.15289 530 -298.15616 90 -299.12912 190 - -NAME: 8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Aryltetralin lignans -INCHIKEY: ZZNLYJRVCVLQOY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2C3=CC(O)=C(OC)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03331 90 -173.05986 70 -183.01128 370 -197.02707 130 -225.05524 1000 -226.05867 140 - -NAME: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate -PRECURSORMZ: 709.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C33H42O17 -Ontology: Phenolic glycosides -INCHIKEY: LZXXRASHAINSDN-XEHIIEKUSA-N -SMILES: O=C(OC(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF001987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 320 -71.01251 180 -89.02311 180 -101.02313 140 -113.02317 80 -119.03381 80 -145.0284 1000 -146.0318 80 -163.03912 130 -189.09131 180 -217.08644 600 -218.08992 70 -295.10345 490 - -NAME: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate -PRECURSORMZ: 709.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C33H42O17 -Ontology: Phenolic glycosides -INCHIKEY: LZXXRASHAINSDN-XEHIIEKUSA-N -SMILES: O=C(OC(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF001988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 310 -71.0125 150 -89.02314 120 -101.02315 80 -113.02323 50 -117.03338 100 -145.0284 1000 -146.03171 80 -163.03908 70 -189.09142 60 -217.08661 120 -295.10342 60 - -NAME: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate -PRECURSORMZ: 709.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C33H42O17 -Ontology: Phenolic glycosides -INCHIKEY: LZXXRASHAINSDN-XEHIIEKUSA-N -SMILES: O=C(OC(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF001989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01248 340 -71.01251 140 -117.03336 750 -119.04906 90 -145.0284 1000 -146.03172 80 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Xanthenes -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -369.13443 700 -370.13788 140 -441.22815 1000 -442.23151 260 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Xanthenes -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -369.13428 1000 -370.13766 210 -441.22787 110 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Xanthenes -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -270.05347 90 -285.07672 110 -298.04819 90 -311.0563 160 -336.10013 60 -351.12396 240 -354.1109 60 -369.13422 1000 -370.1377 210 - -NAME: 2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid -PRECURSORMZ: 655.1416625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28N2O15 -Ontology: Pyrimidine nucleosides -INCHIKEY: QPTBIDGWTVNLQQ-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC(=CC=C1O)C(=O)OCC2OC(N3C=CC(O)=NC3=O)C(OC(=O)C)C2OC(=O)C=4C(OC)=CC(O)=CC4C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 70 -111.01879 610 -113.0232 80 -122.03613 60 -135.04399 150 -137.05965 200 -153.01831 130 -164.03433 140 -179.03407 1000 -180.03723 80 -181.04974 110 -182.04506 80 -205.01373 180 -293.06686 100 -344.07758 90 -362.08826 50 - -NAME: 2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid -PRECURSORMZ: 655.1416625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28N2O15 -Ontology: Pyrimidine nucleosides -INCHIKEY: QPTBIDGWTVNLQQ-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC(=CC=C1O)C(=O)OCC2OC(N3C=CC(O)=NC3=O)C(OC(=O)C)C2OC(=O)C=4C(OC)=CC(O)=CC4C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 100 -85.02814 60 -91.01765 70 -109.02828 130 -110.02351 90 -111.01878 680 -113.02323 80 -122.03613 180 -135.04399 500 -136.03937 50 -137.05965 230 -153.01831 170 -161.02339 120 -164.03441 70 -179.03404 1000 -180.03752 70 -205.01379 70 - -NAME: 2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid -PRECURSORMZ: 655.1416625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28N2O15 -Ontology: Pyrimidine nucleosides -INCHIKEY: QPTBIDGWTVNLQQ-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC(=CC=C1O)C(=O)OCC2OC(N3C=CC(O)=NC3=O)C(OC(=O)C)C2OC(=O)C=4C(OC)=CC(O)=CC4C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01248 220 -65.00195 130 -68.01284 110 -70.0285 210 -71.01249 140 -82.0285 150 -85.02814 120 -91.01765 920 -94.02854 120 -96.04421 70 -108.04427 90 -109.02827 850 -110.02351 170 -111.0188 860 -122.03609 610 -135.04398 1000 -136.04744 50 -137.05966 100 -153.01826 180 -161.02342 140 -179.03413 310 - -NAME: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 654.38720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H53N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: RPJBXUNEXVNBIF-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCCC12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -70.02851 70 -71.01252 1000 -91.05403 60 -101.05952 80 -112.03915 150 -127.08655 100 -129.10216 200 -141.06586 60 -155.08162 200 -160.07574 90 -193.13396 50 -210.11302 60 -228.17148 100 -244.13423 60 -358.21384 110 - -NAME: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 654.38720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H53N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: RPJBXUNEXVNBIF-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCCC12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -70.02848 100 -71.0125 1000 -101.05951 80 -112.03912 190 -113.07082 80 -115.08647 60 -126.05491 50 -127.08652 190 -129.10216 180 -141.06583 70 -155.08157 190 -160.07574 130 -179.11816 50 -228.17145 80 - -NAME: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 654.38720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H53N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: RPJBXUNEXVNBIF-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCCC12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -70.02849 120 -71.0125 1000 -112.03917 110 -113.07083 100 -127.08648 140 -129.10216 70 -155.08157 130 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.40283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -70.02853 90 -71.01253 1000 -91.05405 60 -101.05954 80 -126.05489 220 -129.10217 220 -155.08163 230 -160.07579 60 -224.12888 70 -244.13419 60 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.40283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -70.0285 110 -71.0125 1000 -101.05953 80 -126.05489 240 -127.08651 100 -129.10217 180 -155.08156 220 -160.07579 70 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.40283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -70.0285 120 -71.0125 1000 -126.05492 90 -127.08651 100 -129.10223 70 -155.08159 160 -167.05795 60 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Coumarin glycosides -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -217.01366 280 -229.05016 1000 -230.05347 120 -253.05031 110 -269.04562 80 -271.06131 60 -283.06113 100 -391.10358 400 -392.10696 80 -447.07217 110 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Coumarin glycosides -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -145.0284 80 -185.06004 90 -217.01378 250 -228.04236 90 -229.05023 1000 -230.0536 120 -253.05043 70 -269.04553 60 -283.06113 60 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Coumarin glycosides -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -65.0019 70 -93.03328 140 -117.03332 190 -119.04904 310 -133.0284 80 -143.04915 400 -145.02837 1000 -146.03165 80 -149.02336 60 -159.04414 50 -161.02342 320 -161.05978 490 -177.01851 100 -183.04433 130 -185.05998 320 -189.01849 130 -199.03929 60 -200.04733 100 -201.05521 50 -217.01366 140 -227.03462 420 -228.04007 60 -229.0502 800 -230.05379 100 -269.04547 60 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 190 -93.03325 60 -119.04892 130 -175.0027 420 -193.01343 70 -271.06119 130 -284.0687 50 -295.06082 1000 -296.06442 170 -312.06396 80 -313.07172 850 -314.07501 140 -325.07147 90 -337.07153 90 -343.08209 240 -459.12988 80 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 320 -93.03327 140 -119.04899 570 -125.02312 50 -131.01265 50 -151.00255 120 -163.00269 60 -164.01064 100 -175.0027 1000 -176.00591 80 -189.01851 70 -193.01347 240 -205.01363 70 -217.0137 70 -271.0611 150 -283.06085 60 -284.06845 60 -295.06104 410 -296.06445 70 -313.07153 420 -314.0752 70 -343.08209 100 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01245 310 -65.0019 60 -93.03327 110 -103.01764 90 -107.01255 70 -119.04898 1000 -120.05235 70 -121.02827 50 -125.02316 90 -131.01265 430 -136.01537 140 -145.02837 50 -149.0233 60 -151.00249 100 -163.00259 130 -164.0108 60 -165.01839 60 -175.0027 480 -189.01859 60 -193.01334 60 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 720 -203.14349 70 -273.22238 70 -289.21725 420 -290.22076 80 -317.21204 1000 -318.21552 200 -335.22287 60 -377.23318 230 -378.23669 50 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 1000 -203.14348 110 -273.22244 70 -289.21729 430 -290.22079 80 -317.2121 270 -318.21561 60 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01245 1000 -289.21729 70 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1715087890625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -193.0863 200 -219.06575 100 -247.06088 140 -311.12878 80 -327.12357 1000 -328.12695 190 -351.1239 90 -355.11859 150 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1715087890625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -124.01541 80 -133.0284 50 -133.06471 50 -149.09604 60 -151.07535 90 -152.01048 80 -175.0755 50 -177.01852 100 -177.05482 70 -193.08623 750 -194.08952 80 -219.06577 450 -220.06998 60 -221.08159 70 -247.06108 180 -258.05331 50 -283.13406 260 -311.12912 60 -327.12375 1000 -328.12732 190 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1715087890625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -57.03321 590 -63.02266 120 -65.00192 560 -68.99683 100 -81.03327 300 -83.0125 150 -93.0333 280 -107.04897 150 -107.0854 70 -108.02043 60 -109.02827 60 -109.0646 340 -121.02832 100 -123.04399 280 -124.01543 990 -125.09602 370 -131.04913 140 -131.08554 60 -133.02841 330 -133.06476 1000 -134.06812 60 -135.0441 60 -137.02335 210 -147.08055 90 -149.02341 230 -149.05975 150 -149.09612 470 -150.03131 130 -151.00266 240 -151.07538 570 -152.01053 420 -163.00264 70 -165.01843 160 -172.05209 130 -173.0601 280 -175.00284 70 -175.03917 140 -175.07552 340 -176.0107 210 -177.01855 660 -177.05481 310 -191.07068 110 -193.0862 820 -194.08961 70 -205.05008 70 -213.05505 60 -219.06578 810 -220.06946 70 -221.08145 110 -271.06104 50 -283.13425 60 - -NAME: (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0?,?]nonadeca-3,12,16(19)-triene-7,17-dione -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Diterpene lactones -INCHIKEY: KTYZKXFERQUCPX-SPUCVAIDSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2 -RETENTIONTIME: -CCS: 186.2462424 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.02831 50 -171.117 420 -172.12032 60 -183.01131 50 -239.18033 210 -283.17041 70 -325.18448 1000 -326.18777 500 -327.18137 90 - -NAME: (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0?,?]nonadeca-3,12,16(19)-triene-7,17-dione -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Diterpene lactones -INCHIKEY: KTYZKXFERQUCPX-SPUCVAIDSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2 -RETENTIONTIME: -CCS: 186.2462424 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -109.0283 60 -171.11705 350 -183.01135 510 -197.02699 50 -239.18022 60 -325.18411 1000 -326.18741 490 -327.17981 80 - -NAME: (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0?,?]nonadeca-3,12,16(19)-triene-7,17-dione -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Diterpene lactones -INCHIKEY: KTYZKXFERQUCPX-SPUCVAIDSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2 -RETENTIONTIME: -CCS: 186.2462424 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01135 1000 -184.01422 160 -185.00731 90 -197.02713 110 - -NAME: (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Tetralins -INCHIKEY: PKPHZFVECLENRP-QDWLCUAPSA-N -SMILES: O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 186.1080124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -93.03326 90 -121.02831 1000 -122.03165 70 -149.0233 340 -159.0441 60 -175.07553 180 -263.10773 150 -279.10263 90 -281.08194 450 -281.11823 50 -282.08542 80 -289.08719 50 -295.0975 50 -297.11316 130 -307.09766 590 -308.10117 120 -325.10825 480 -326.11169 100 - -NAME: (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Tetralins -INCHIKEY: PKPHZFVECLENRP-QDWLCUAPSA-N -SMILES: O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 186.1080124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -93.03327 230 -121.02828 1000 -122.03161 60 -133.02835 50 -149.02332 150 -159.04417 80 -175.07556 160 -239.07124 60 -263.10767 160 -265.08691 130 -279.10248 110 -281.08191 320 -282.08536 60 -289.08704 60 -297.11313 60 -307.09766 480 -308.10098 100 -325.10812 90 - -NAME: (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Tetralins -INCHIKEY: PKPHZFVECLENRP-QDWLCUAPSA-N -SMILES: O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 186.1080124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -93.03327 920 -121.02833 1000 -122.03168 60 -133.02841 130 -145.02847 90 -159.04424 80 -174.03145 80 -175.07558 210 -224.04749 50 -237.05557 110 -238.06342 100 -239.07114 110 -250.06345 80 -263.0715 80 -263.10764 70 -265.05109 60 -265.08713 210 -266.05829 50 -279.1026 60 -281.08194 60 -307.0976 80 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Pyranochromenes -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -273.1134 290 -377.17569 1000 -378.17932 230 -403.15524 50 -421.16599 220 -422.16956 50 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Pyranochromenes -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -169.06496 50 -273.11322 450 -274.11661 70 -277.12326 120 -321.11325 170 -377.17581 1000 -378.17899 230 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Pyranochromenes -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -65.00192 220 -79.05393 360 -103.05405 300 -105.06972 130 -107.049 770 -123.04401 150 -129.06984 290 -130.04124 90 -131.04907 630 -133.06476 60 -141.06993 100 -143.04913 190 -145.06488 190 -149.05965 600 -154.04138 460 -155.0493 690 -169.06491 1000 -171.04427 110 -172.05214 210 -173.06001 460 -175.03926 100 -199.03947 70 -215.03452 130 -217.05032 340 -217.08659 260 -220.32161 60 -220.32985 60 -221.06055 70 -227.03458 580 -233.09695 170 -235.11256 70 -237.09189 80 -249.09207 160 -253.12328 230 -257.08173 70 -261.09201 180 -262.09949 280 -263.07135 480 -263.10696 100 -273.11322 620 -277.08704 590 -277.1232 310 -278.09207 80 -279.10239 70 -305.082 300 -321.1134 90 -347.12863 580 -377.17618 130 - -NAME: 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: 4-prenylated xanthones -INCHIKEY: DTAYYQSEJFBYEB-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -307.06107 290 -308.03278 270 -308.06302 50 -309.03668 50 -323.056 280 -351.05109 1000 -352.05423 190 -384.08496 60 -399.10831 60 -427.10349 140 - -NAME: 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: 4-prenylated xanthones -INCHIKEY: DTAYYQSEJFBYEB-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -279.0661 210 -281.04553 60 -295.06107 340 -296.06409 50 -307.06125 710 -308.03275 1000 -308.06238 130 -309.03641 180 -323.05594 630 -324.0592 110 -351.05115 450 -352.05472 80 -384.08508 70 - -NAME: 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: 4-prenylated xanthones -INCHIKEY: DTAYYQSEJFBYEB-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -67.01758 70 -89.03836 60 -117.03336 280 -161.02345 380 -195.04451 110 -223.03958 100 -223.07574 60 -224.04749 810 -225.05159 90 -237.05533 90 -240.04239 70 -251.0349 100 -251.07117 520 -252.04257 930 -252.0744 70 -253.04805 190 -255.02986 150 -269.04559 60 -277.05045 100 -279.06616 860 -280.03763 150 -280.0694 130 -281.04553 310 -284.03244 90 -293.04565 80 -295.02502 140 -295.06085 1000 -296.06427 160 -297.04028 70 -305.04547 110 -307.06107 380 -308.03271 840 -308.06461 60 -309.03659 150 -323.05612 140 - -NAME: 3-hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 893.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O16 -Ontology: Triterpene saponins -INCHIKEY: LXAMCLNOVGHDMD-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C=CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -71.01248 1000 -73.02812 320 -75.0074 420 -83.01253 120 -85.0282 780 -87.00745 130 -87.04385 90 -89.02311 160 -95.01257 110 -99.00748 460 -101.02314 260 -103.0388 110 -113.02319 670 -115.03881 350 -131.03377 470 -139.00249 50 -143.03387 370 -157.01321 120 -163.06027 160 -205.07126 410 -437.34213 140 -439.35776 50 -507.38431 380 -508.38751 120 -597.37982 70 -893.492 360 -894.49554 170 - -NAME: 3-hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 893.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O16 -Ontology: Triterpene saponins -INCHIKEY: LXAMCLNOVGHDMD-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C=CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -71.01248 1000 -73.02813 410 -75.0074 470 -83.0125 150 -85.0282 890 -87.00742 250 -87.04384 150 -89.0231 100 -95.01255 130 -99.00747 500 -101.02312 160 -113.02319 440 -115.03877 310 -131.03377 260 -143.03386 180 -205.07123 60 -437.34216 160 - -NAME: 3-hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 893.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O16 -Ontology: Triterpene saponins -INCHIKEY: LXAMCLNOVGHDMD-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C=CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -68.99682 90 -71.01248 1000 -73.02811 340 -75.00739 470 -83.01251 110 -85.0282 610 -85.99963 120 -87.00743 360 -87.04385 110 -95.0126 90 -99.00748 410 -113.0232 80 - -NAME: (4aR)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: QQNSARJGBPMQDI-MZVUKIKXSA-N -SMILES: O=C(O)C12C=3C(O)=C(OC)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 194.8415726 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -286.19394 1000 -287.19736 190 -301.21719 550 -302.22076 110 - -NAME: (4aR)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: QQNSARJGBPMQDI-MZVUKIKXSA-N -SMILES: O=C(O)C12C=3C(O)=C(OC)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 194.8415726 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -286.19363 1000 -287.19705 190 -301.21719 90 - -NAME: (4aR)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: QQNSARJGBPMQDI-MZVUKIKXSA-N -SMILES: O=C(O)C12C=3C(O)=C(OC)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 194.8415726 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -203.1073 70 -215.10724 140 -229.12309 70 -257.15463 70 -271.17038 570 -272.17389 100 -285.18594 360 -286.19363 1000 -287.19705 190 - -NAME: 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Xanthenes -INCHIKEY: NNOMPFCNQCRAIO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C(C(O)(C)C)C(C)(CCC(=O)O)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -191.03424 290 -206.05779 140 -329.13925 140 -331.15509 70 -367.15488 60 -385.16565 180 -389.19693 150 -403.17609 80 -417.22812 50 -443.20752 90 -461.21796 1000 -462.22174 260 - -NAME: 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Xanthenes -INCHIKEY: NNOMPFCNQCRAIO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C(C(O)(C)C)C(C)(CCC(=O)O)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -191.03413 1000 -192.03716 90 -206.05794 190 -311.12891 70 -329.13956 350 -330.14297 70 -331.15533 110 -385.16559 110 -389.19708 100 -461.21851 140 - -NAME: 3-[7-hydroxy-8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Xanthenes -INCHIKEY: NNOMPFCNQCRAIO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C(C(O)(C)C)C(C)(CCC(=O)O)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.03413 1000 -192.03719 90 -311.12891 60 - -NAME: (1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Terpene lactones -INCHIKEY: GRJLGDWPUYQSHL-LOJYNRMOSA-N -SMILES: O=C(O)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 169.1172131 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -133.10106 50 -143.08548 220 -146.03618 150 -159.08049 90 -160.05202 90 -161.09621 370 -171.08061 270 -187.07576 140 -189.09128 1000 -190.09467 130 -215.07092 50 -233.0816 70 - -NAME: (1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Terpene lactones -INCHIKEY: GRJLGDWPUYQSHL-LOJYNRMOSA-N -SMILES: O=C(O)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 169.1172131 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -69.03322 50 -106.04119 60 -118.04123 70 -119.04895 120 -128.06194 160 -131.08542 110 -132.05684 120 -133.10109 200 -134.03616 150 -143.08546 850 -144.08881 90 -145.06477 140 -146.03618 330 -146.0728 70 -156.0571 170 -159.08054 250 -160.052 250 -161.09624 880 -162.09955 100 -171.08063 520 -172.08405 60 -187.07564 170 -189.09138 1000 -190.09471 130 - -NAME: (1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Terpene lactones -INCHIKEY: GRJLGDWPUYQSHL-LOJYNRMOSA-N -SMILES: O=C(O)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 169.1172131 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -69.03321 70 -89.03835 190 -106.04116 90 -115.05405 100 -118.04123 60 -119.04901 180 -128.06192 910 -129.06525 80 -130.04128 110 -131.04915 80 -131.08543 110 -132.05701 150 -133.10115 210 -134.03619 160 -143.08546 1000 -144.0889 100 -145.06479 210 -146.03624 230 -146.07277 130 -155.04938 170 -156.05713 290 -159.08061 130 -160.05203 130 -160.08859 80 -161.09625 460 -169.06517 60 -171.08061 190 -189.09132 110 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.098388671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.0332 50 -65.00192 80 -83.0125 50 -107.01259 190 -125.02323 620 -151.00262 1000 -152.00592 60 -385.07184 60 -387.08746 260 -388.09091 60 -413.06674 960 -414.07019 220 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.098388671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.0332 250 -63.02265 100 -65.00192 370 -83.0125 210 -107.01258 550 -117.03335 80 -125.02322 1000 -126.02658 50 -151.00262 960 -152.00592 60 -265.0506 50 -267.03009 80 -269.04584 50 -293.04562 100 -295.02484 210 -385.07178 570 -386.07532 130 -387.08746 400 -388.09088 80 -413.06674 760 -414.07028 170 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.098388671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03321 790 -63.02264 270 -65.00192 1000 -83.01251 400 -107.01259 380 -117.03336 690 -125.02322 560 -151.00261 140 -155.04921 60 -159.04417 50 -179.04948 50 -183.04453 70 -195.04453 110 -199.03944 50 -223.03975 280 -237.05544 70 -239.03473 60 -264.04266 50 -265.05075 160 -267.02991 260 -293.0455 110 -295.02484 160 -385.07144 90 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1361.4927978515623 -PRECURSORTYPE: [M-H]- -FORMULA: C61H86O34 -Ontology: Hexacarboxylic acids and derivatives -INCHIKEY: PCMFSBCRKKRDDK-IGIWBUNKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC(CO)C3CC(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)C(C)C3COC(=O)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -95.01254 70 -101.02309 1000 -113.02312 80 -121.02829 330 -139.00255 150 -149.02336 170 -153.01833 170 -181.04984 50 -191.03426 50 -203.12823 70 -223.06068 230 -325.16534 430 -326.16876 50 -357.1553 890 -358.15875 110 -367.17596 80 -399.16568 190 -427.1972 460 -428.20068 70 -479.19171 100 -563.21356 80 -711.24908 50 -711.28918 70 -743.2782 600 -744.28137 160 -865.3161 60 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1361.4927978515623 -PRECURSORTYPE: [M-H]- -FORMULA: C61H86O34 -Ontology: Hexacarboxylic acids and derivatives -INCHIKEY: PCMFSBCRKKRDDK-IGIWBUNKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC(CO)C3CC(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)C(C)C3COC(=O)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -95.01254 140 -101.02309 1000 -111.00748 110 -119.0854 70 -121.0283 430 -123.04394 60 -125.02324 110 -137.09602 210 -139.00258 220 -147.04407 70 -149.02336 280 -153.01833 360 -163.03912 70 -181.0498 70 -191.03424 60 -203.12827 220 -223.06061 120 -325.16544 230 -339.14474 60 -357.1554 800 -358.15912 90 -399.16605 170 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1361.4927978515623 -PRECURSORTYPE: [M-H]- -FORMULA: C61H86O34 -Ontology: Hexacarboxylic acids and derivatives -INCHIKEY: PCMFSBCRKKRDDK-IGIWBUNKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC(CO)C3CC(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)C(C)C3COC(=O)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -95.01254 270 -95.04891 100 -99.00745 80 -101.02309 540 -107.08535 100 -111.00748 400 -119.04897 170 -119.0854 380 -121.0283 1000 -123.04398 100 -125.02324 410 -137.09601 410 -139.00256 210 -145.02838 60 -147.04413 100 -149.02338 280 -153.01834 620 -153.05469 50 -163.03914 60 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1093139648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: Phenolic glycosides -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -125.02316 180 -167.03407 60 -169.01338 520 -193.01346 90 -245.04532 130 -269.04547 660 -270.04898 90 -287.05606 1000 -288.05966 140 -311.05618 60 -317.06662 230 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1093139648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: Phenolic glycosides -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -93.03326 110 -117.03339 110 -125.02322 960 -149.02325 180 -151.00259 80 -161.02336 110 -165.01845 80 -167.03407 230 -169.01335 600 -175.00284 380 -193.01352 350 -201.05504 80 -213.12074 60 -213.13022 60 -215.07088 60 -223.02441 70 -243.06593 70 -245.04532 300 -257.04538 70 -269.04547 1000 -270.04898 140 -287.05606 920 -288.05957 130 -311.05618 50 -317.06668 130 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1093139648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: Phenolic glycosides -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -65.00191 90 -69.03322 80 -81.03326 110 -83.01248 80 -93.03326 300 -97.02822 160 -103.01765 100 -107.01259 230 -117.03336 250 -121.02824 110 -125.02319 1000 -131.01265 430 -135.04407 110 -137.02322 90 -149.02336 220 -151.00259 100 -159.04416 80 -161.02345 250 -165.01849 80 -169.01344 70 -175.00285 470 -193.01355 100 -201.05511 60 -269.04556 90 - -NAME: (2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 235.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O4 -Ontology: Chromones -INCHIKEY: BPIMOIWHAHUBPJ-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 70 -79.95602 650 -80.96384 80 -112.93599 50 -125.9439 70 -165.05478 190 -178.02637 180 -192.07846 80 -205.04993 420 -219.06587 60 -220.07358 320 -235.09717 1000 -236.10075 140 -237.07645 140 - -NAME: (2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 235.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O4 -Ontology: Chromones -INCHIKEY: BPIMOIWHAHUBPJ-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01245 90 -79.95601 1000 -80.96384 80 -110.95671 70 -112.936 60 -150.0312 210 -159.0806 70 -165.05476 230 -177.01857 90 -178.02637 370 -192.07841 150 -205.04993 930 -206.05338 100 -219.06578 120 -220.07362 230 -235.09718 360 -237.07651 80 - -NAME: (2R)-8-ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 235.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O4 -Ontology: Chromones -INCHIKEY: BPIMOIWHAHUBPJ-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 70 -79.956 1000 -80.96381 50 -110.95672 60 -122.0361 120 -137.0233 60 -149.02345 60 -150.03123 260 -159.08054 50 -163.00272 180 -177.01843 150 -178.02667 80 -205.05006 590 -206.05345 70 -219.0658 90 - -NAME: (5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 299.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O5 -Ontology: Oxocins -INCHIKEY: NGMQJZCKXKTQID-CSKARUKUSA-N -SMILES: O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 69 -55.01754 80 -57.0332 450 -58.00464 60 -59.01246 540 -69.03319 330 -71.01249 150 -71.04885 830 -73.02811 200 -80.0254 70 -80.96388 90 -81.03324 180 -83.0489 290 -84.02033 80 -85.02811 50 -85.06455 340 -91.05398 120 -93.03326 110 -95.04893 570 -97.02819 290 -97.06458 780 -98.03597 70 -101.0231 490 -107.04895 170 -109.02822 100 -109.06459 960 -110.06795 70 -111.04388 230 -111.08028 70 -113.0595 260 -115.03879 180 -115.07518 90 -123.04392 550 -125.05957 110 -125.09596 90 -127.0752 80 -127.11166 430 -138.06744 100 -139.03897 160 -139.11168 170 -141.05455 500 -141.12733 1000 -142.13069 90 -153.05463 70 -153.12744 100 -155.10678 50 -157.12242 350 -159.06526 190 -163.1483 200 -167.14319 120 -169.04973 80 -169.12245 110 -179.14326 220 -181.15889 190 -183.13826 70 -197.15395 80 -217.0025 60 -219.17494 530 -220.17838 90 -235.17001 70 -281.17569 180 -282.99509 210 -297.15274 280 -297.24326 60 -298.15616 590 -299.02637 80 -299.14746 110 -299.18619 440 -299.25912 70 -300.1893 80 - -NAME: (5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 299.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O5 -Ontology: Oxocins -INCHIKEY: NGMQJZCKXKTQID-CSKARUKUSA-N -SMILES: O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -55.01759 130 -57.03318 750 -58.00468 50 -59.01244 690 -69.03322 470 -71.01247 150 -71.04887 1000 -73.02813 210 -79.95599 50 -80.0254 120 -80.96386 100 -81.03322 250 -83.04887 350 -84.02029 130 -85.06454 300 -91.05401 180 -93.03325 170 -95.0489 560 -97.0282 270 -97.06455 620 -98.03603 80 -101.02312 350 -107.04895 230 -109.02827 110 -109.06463 700 -111.04386 230 -113.05962 120 -115.0389 100 -123.04395 330 -125.09606 150 -127.11163 580 -138.06752 60 -139.03902 80 -139.11179 170 -141.05473 90 -141.12735 650 -153.12753 90 -157.12238 170 -163.14832 160 -167.1433 100 -179.14339 140 -181.15898 110 -183.01132 190 -215.50504 120 -219.17497 190 -282.99518 180 -297.15283 200 -298.15607 480 -299.14789 80 - -NAME: (5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 299.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O5 -Ontology: Oxocins -INCHIKEY: NGMQJZCKXKTQID-CSKARUKUSA-N -SMILES: O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -55.01759 240 -57.03319 1000 -59.01245 650 -69.03322 590 -71.01248 110 -71.04886 820 -73.02815 180 -79.95599 150 -80.02541 90 -80.96382 110 -81.03326 330 -83.04887 300 -84.02031 170 -85.06456 130 -91.05399 140 -93.03328 200 -94.97949 60 -95.0489 380 -97.0282 220 -97.06457 220 -101.02311 150 -107.04897 250 -109.0283 80 -109.06461 280 -111.04394 160 -123.044 70 -125.09603 70 -127.11168 330 -141.12753 70 -150.98785 80 -183.01135 840 -184.0145 400 -185.00722 200 -197.02721 70 -220.21779 60 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.19293212890614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: Beta carbolines -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01243 170 -71.01245 80 -89.02307 70 -122.02354 60 -169.07608 240 -174.05508 80 -265.09827 1000 -266.10175 160 -317.12952 300 -318.13287 60 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.19293212890614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: Beta carbolines -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 330 -71.01245 140 -89.02309 60 -122.02354 310 -169.07607 1000 -170.07956 100 -174.0551 160 -221.10786 70 -235.08728 110 -265.09833 980 -266.10178 150 -275.11893 60 -317.12949 150 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.19293212890614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: Beta carbolines -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 220 -71.01246 70 -94.02849 250 -122.02355 290 -142.06508 90 -169.07608 1000 -170.07956 100 -235.08728 190 -265.09839 80 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one -PRECURSORMZ: 349.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: Gingerols -INCHIKEY: AIULWNKTYPZYAN-GOSISDBHSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCC -RETENTIONTIME: -CCS: 192.7468533 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -57.03316 1000 -155.14299 230 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one -PRECURSORMZ: 349.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: Gingerols -INCHIKEY: AIULWNKTYPZYAN-GOSISDBHSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCC -RETENTIONTIME: -CCS: 192.7468533 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -57.03316 1000 -155.14301 170 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one -PRECURSORMZ: 349.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: Gingerols -INCHIKEY: AIULWNKTYPZYAN-GOSISDBHSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCC -RETENTIONTIME: -CCS: 192.7468533 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -57.03317 1000 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.16888427734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: Azaphilones -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 110 -310.14496 190 -324.16034 60 -328.11081 1000 -329.11426 190 -330.10745 160 -346.12149 50 -388.13226 120 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.16888427734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: Azaphilones -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 150 -284.0484 50 -310.14484 140 -328.11081 1000 -329.11435 190 -330.10757 150 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.16888427734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: Azaphilones -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 490 -204.99315 90 -219.0088 450 -266.08221 110 -284.04834 1000 -285.05148 140 -286.0452 140 -298.06384 320 -299.0697 80 -328.11078 240 - -NAME: 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Diterpene lactones -INCHIKEY: KHQNSSJNIXVKMK-QSCDNJGLSA-N -SMILES: O=C1OCC=C1C(O)CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.6542579 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -83.01253 50 -255.17558 50 -287.20181 50 -303.19675 60 -331.19177 1000 -332.19504 210 - -NAME: 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Diterpene lactones -INCHIKEY: KHQNSSJNIXVKMK-QSCDNJGLSA-N -SMILES: O=C1OCC=C1C(O)CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.6542579 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03321 80 -69.03326 50 -83.01254 150 -108.02048 70 -247.17009 50 -255.17554 240 -283.17041 80 -301.18085 100 -303.19675 240 -331.19174 1000 -332.1951 200 - -NAME: 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Diterpene lactones -INCHIKEY: KHQNSSJNIXVKMK-QSCDNJGLSA-N -SMILES: O=C1OCC=C1C(O)CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.6542579 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -55.01759 470 -57.03322 840 -67.01758 900 -69.03325 730 -79.05399 90 -80.02542 70 -83.01254 1000 -83.04892 520 -93.03339 60 -95.04895 200 -96.9588 230 -108.02045 850 -119.08546 110 -131.08549 60 -132.05698 80 -133.06485 150 -135.08058 90 -145.06496 140 -147.0806 120 -171.08069 50 -173.09631 100 -187.11223 80 -199.14862 320 -220.33717 70 -239.14421 90 -247.17044 70 -253.15977 450 -255.17563 660 -256.17856 90 -301.18085 760 -302.18436 100 -303.19684 290 -331.19168 120 - -NAME: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpene lactones -INCHIKEY: GVRNTWSGBWPJGS-YVKFZJNCSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.7789405 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -69.03323 220 -96.95878 90 -97.02821 80 -331.19171 60 -332.19492 110 -333.20731 1000 -334.2106 210 - -NAME: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpene lactones -INCHIKEY: GVRNTWSGBWPJGS-YVKFZJNCSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.7789405 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.03323 1000 -96.95878 220 -97.0282 150 -332.19485 50 -333.20737 410 -334.21069 80 - -NAME: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpene lactones -INCHIKEY: GVRNTWSGBWPJGS-YVKFZJNCSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 192.7789405 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -69.03323 1000 -96.9588 190 - -NAME: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0?,?.0?,??.0??,??]nonadeca-5(10),13,15,17-tetraene-9,12-dione -PRECURSORMZ: 341.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O6 -Ontology: Tetralins -INCHIKEY: KALVKBCVJGXOKE-UHFFFAOYSA-N -SMILES: O=C1C2=C(CC(C)C1)C3OC3C4(O)C(O)C=5C(O)=CC=CC5C(=O)C24 -RETENTIONTIME: -CCS: 185.9810526 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -72.99173 100 -121.02825 90 -145.02843 70 -149.02333 230 -161.02339 90 -175.03926 70 -175.07553 310 -177.05478 120 -187.03944 50 -191.07059 340 -192.07382 50 -209.06017 60 -237.05556 60 -240.0425 70 -251.1075 140 -253.05058 220 -253.08667 70 -255.10252 100 -262.06348 80 -265.08701 60 -267.10272 240 -277.08685 470 -278.09201 130 -279.10263 830 -280.10599 150 -281.08179 100 -293.08209 80 -294.08975 200 -295.09741 1000 -296.10095 180 -297.07684 80 -305.08188 280 -306.08582 60 -323.09244 560 -324.09589 110 -339.19989 630 -340.20309 250 -341.10333 60 - -NAME: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0?,?.0?,??.0??,??]nonadeca-5(10),13,15,17-tetraene-9,12-dione -PRECURSORMZ: 341.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O6 -Ontology: Tetralins -INCHIKEY: KALVKBCVJGXOKE-UHFFFAOYSA-N -SMILES: O=C1C2=C(CC(C)C1)C3OC3C4(O)C(O)C=5C(O)=CC=CC5C(=O)C24 -RETENTIONTIME: -CCS: 185.9810526 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 63 -72.99171 140 -93.03324 130 -105.03326 70 -121.02825 230 -145.02838 230 -149.02322 190 -159.04408 120 -161.02333 180 -163.11182 60 -175.03928 120 -175.07549 530 -176.07886 50 -177.05476 170 -183.01131 400 -186.03142 60 -187.03923 90 -191.07065 550 -192.07397 80 -199.03932 80 -209.06027 270 -211.03958 80 -214.84612 60 -224.04742 70 -225.05521 120 -235.07596 60 -235.11229 100 -237.05537 170 -237.09178 110 -239.03455 50 -240.04247 170 -249.09174 190 -251.07097 80 -251.10759 270 -253.05051 470 -253.08678 140 -254.0545 80 -255.10242 150 -261.05554 230 -261.09164 60 -262.06326 250 -263.07086 130 -264.07877 70 -265.08679 140 -267.10257 470 -268.10596 70 -277.08679 1000 -278.09314 370 -279.06577 80 -279.10254 750 -280.07358 60 -280.10593 140 -281.08157 130 -290.05826 110 -293.08203 230 -294.08942 310 -295.0972 880 -296.10092 170 -297.07669 50 -305.08176 330 -306.08652 70 -323.09222 200 -339.19983 880 -340.20291 330 - -NAME: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0?,?.0?,??.0??,??]nonadeca-5(10),13,15,17-tetraene-9,12-dione -PRECURSORMZ: 341.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O6 -Ontology: Tetralins -INCHIKEY: KALVKBCVJGXOKE-UHFFFAOYSA-N -SMILES: O=C1C2=C(CC(C)C1)C3OC3C4(O)C(O)C=5C(O)=CC=CC5C(=O)C24 -RETENTIONTIME: -CCS: 185.9810526 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -72.99174 60 -93.03325 270 -95.0489 60 -119.04909 50 -121.02825 180 -145.02838 250 -147.08043 70 -158.03632 130 -159.04427 120 -161.02335 150 -171.04436 50 -175.03923 70 -175.07549 320 -177.05499 50 -181.06511 60 -183.01132 1000 -184.01418 120 -185.00725 60 -191.07071 220 -195.04459 60 -197.02702 50 -199.03944 60 -208.05261 120 -209.06036 260 -210.03183 70 -211.03964 120 -224.04742 120 -225.05556 160 -233.06047 80 -234.0679 50 -235.07608 90 -237.05542 140 -239.03461 70 -249.09184 140 -251.0712 60 -253.05045 150 -261.05557 550 -262.06219 200 -263.07129 120 -265.08682 100 -267.10275 80 -277.08688 280 -278.09412 190 -289.0506 60 -293.08191 180 -294.08777 60 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylbutanoate -PRECURSORMZ: 691.297119140625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H48O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: KLSSFMQBLMDBRQ-WCSXKCKPSA-N -SMILES: O=C(OC1C(=C)C(OC(=O)C)C2C(OC(=O)C)C(OC(=O)C)(C)CC2(OC(=O)C)C(=O)C(C=CC(C(=O)C1OC(=O)C(C)CC)(C)C)C)C -RETENTIONTIME: -CCS: 268.0040894 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 1000 -63.96106 150 -78.98457 270 -94.97955 130 -96.95877 50 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylbutanoate -PRECURSORMZ: 691.297119140625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H48O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: KLSSFMQBLMDBRQ-WCSXKCKPSA-N -SMILES: O=C(OC1C(=C)C(OC(=O)C)C2C(OC(=O)C)C(OC(=O)C)(C)CC2(OC(=O)C)C(=O)C(C=CC(C(=O)C1OC(=O)C(C)CC)(C)C)C)C -RETENTIONTIME: -CCS: 268.0040894 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 1000 -63.96105 220 -78.98456 220 -94.97954 130 -96.95877 70 -110.97454 50 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,11,13-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-10-yl] 2-methylbutanoate -PRECURSORMZ: 691.297119140625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H48O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: KLSSFMQBLMDBRQ-WCSXKCKPSA-N -SMILES: O=C(OC1C(=C)C(OC(=O)C)C2C(OC(=O)C)C(OC(=O)C)(C)CC2(OC(=O)C)C(=O)C(C=CC(C(=O)C1OC(=O)C(C)CC)(C)C)C)C -RETENTIONTIME: -CCS: 268.0040894 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 1000 -61.98698 60 -63.96106 440 -78.98457 130 -79.95599 130 -94.97955 170 -96.95878 110 -110.97452 60 - -NAME: 9-methoxycarbonyldec-9-enoic acid -PRECURSORMZ: 227.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O4 -Ontology: Medium-chain fatty acids -INCHIKEY: ZUNJWEGRDSXKIO-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -83.04887 60 -97.06454 210 -151.11176 1000 -152.1151 100 -195.1019 210 -227.12849 130 - -NAME: 9-methoxycarbonyldec-9-enoic acid -PRECURSORMZ: 227.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O4 -Ontology: Medium-chain fatty acids -INCHIKEY: ZUNJWEGRDSXKIO-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -83.04887 180 -95.04892 60 -97.06457 540 -133.10107 70 -149.09615 90 -151.11171 1000 -152.11505 100 -195.10197 110 - -NAME: 9-methoxycarbonyldec-9-enoic acid -PRECURSORMZ: 227.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O4 -Ontology: Medium-chain fatty acids -INCHIKEY: ZUNJWEGRDSXKIO-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.0332 80 -81.0332 230 -83.04887 550 -95.04892 530 -97.06458 1000 -149.0961 140 -151.11169 250 -220.08789 60 - -NAME: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -224.03224 1000 -225.03549 100 -239.05582 240 - -NAME: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.03899 60 -224.03224 1000 -225.03549 100 -239.05586 50 - -NAME: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -108.02039 60 -109.02824 80 -124.01537 160 -137.02322 380 -138.03127 180 -145.02837 80 -150.03117 60 -151.03903 1000 -152.01054 130 -152.04774 80 -163.00276 80 -163.03917 120 -165.01839 90 -168.00554 70 -178.99777 540 -179.03413 80 -180.00615 160 -180.04222 90 -190.99788 310 -206.02136 60 -207.02946 140 -224.03212 840 -225.03555 90 - -NAME: [(1R,3R,4R,4aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpene lactones -INCHIKEY: FBWWXAGANVJTLU-BKFIFAIMSA-N -SMILES: O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 203.5909611 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: [(1R,3R,4R,4aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpene lactones -INCHIKEY: FBWWXAGANVJTLU-BKFIFAIMSA-N -SMILES: O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 203.5909611 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: [(1R,3R,4R,4aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpene lactones -INCHIKEY: FBWWXAGANVJTLU-BKFIFAIMSA-N -SMILES: O=C1OCC(=C1)CCC2(O)C(C)CC(OC(=O)C)C3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 203.5909611 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01246 1000 - -NAME: (2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 557.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O11 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: AFDANKUHSLVEBJ-MBOHLOIDSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 249.9499756 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03318 70 -125.02324 870 -151.00264 60 -269.04553 520 -270.04947 70 -295.0246 80 -296.03262 390 -297.03745 80 -309.04059 60 -377.10312 80 -387.08765 150 -403.08246 1000 -404.08563 230 -431.07739 90 - -NAME: (2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 557.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O11 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: AFDANKUHSLVEBJ-MBOHLOIDSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 249.9499756 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.0332 220 -125.02317 1000 -201.05518 50 -213.12619 50 -241.05045 70 -243.0661 60 -268.0376 170 -269.04553 800 -270.04935 120 -295.02469 290 -296.03226 540 -297.03766 120 -309.04056 60 -375.08725 50 -385.07181 60 -387.08701 50 -403.082 380 -404.08572 90 - -NAME: (2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 557.1089477539062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O11 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: AFDANKUHSLVEBJ-MBOHLOIDSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 249.9499756 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03319 1000 -65.00193 140 -83.01253 190 -93.03327 110 -125.02324 800 -131.04918 90 -133.02841 50 -155.04935 110 -159.04427 70 -163.00272 90 -167.04939 60 -176.01067 240 -181.06522 100 -183.04442 50 -195.04443 100 -197.06021 80 -199.0394 140 -201.05511 120 -202.99805 90 -211.03957 180 -213.05528 90 -223.03972 190 -224.04709 90 -225.05531 100 -239.03481 180 -240.04253 150 -241.05035 270 -267.02988 170 -268.03781 270 -269.04544 240 -295.0246 170 -296.03195 70 - -NAME: 2-[(5S,8R,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1?,?.0??,??]henicosa-1(20),16,18-trien-11-yl]acetic acid -PRECURSORMZ: 955.1058349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O27 -Ontology: Hydrolyzable tannins -INCHIKEY: YGVHOSGNOYKRIH-UKTHYFLESA-N -SMILES: O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 272.1014398 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -123.00755 90 -125.0232 190 -161.05975 100 -163.03917 80 -166.99759 90 -168.00569 70 -169.01328 930 -170.0166 60 -175.03922 60 -177.05478 110 -187.03929 70 -193.01363 190 -203.03452 240 -205.01396 70 -205.05013 870 -206.05351 90 -211.02438 70 -218.9931 50 -221.04521 160 -231.02962 390 -237.00394 240 -247.02477 270 -249.04044 300 -257.00906 70 -265.03549 80 -275.0199 1000 -276.02316 130 -293.03049 250 -295.04593 140 -300.99918 90 -313.05655 230 -319.00955 170 -337.02026 110 -465.06747 330 -466.07098 70 - -NAME: 2-[(5S,8R,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1?,?.0??,??]henicosa-1(20),16,18-trien-11-yl]acetic acid -PRECURSORMZ: 955.1058349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O27 -Ontology: Hydrolyzable tannins -INCHIKEY: YGVHOSGNOYKRIH-UKTHYFLESA-N -SMILES: O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 272.1014398 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -123.00758 150 -124.0154 80 -125.02322 550 -133.06473 60 -137.02322 60 -149.02327 80 -159.0441 110 -161.05988 140 -163.00267 60 -163.03917 140 -168.00551 80 -169.01326 1000 -170.01666 70 -175.03926 200 -177.01845 110 -177.05486 170 -187.03929 140 -190.0266 90 -191.03461 80 -193.01363 300 -203.03447 500 -204.03783 50 -205.01381 130 -205.05011 590 -206.05344 60 -211.02428 70 -219.02937 60 -221.04521 140 -229.01399 60 -231.02962 430 -237.00388 150 -247.0248 200 -249.04037 120 -257.00909 60 -275.01984 540 -276.0235 70 -293.0304 60 -295.04584 60 -300.99908 60 -313.05655 160 - -NAME: 2-[(5S,8R,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1?,?.0??,??]henicosa-1(20),16,18-trien-11-yl]acetic acid -PRECURSORMZ: 955.1058349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O27 -Ontology: Hydrolyzable tannins -INCHIKEY: YGVHOSGNOYKRIH-UKTHYFLESA-N -SMILES: O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 272.1014398 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -95.01254 80 -105.03331 50 -107.01258 160 -109.02827 100 -119.04904 100 -121.02831 70 -123.00759 140 -124.01537 150 -125.02322 1000 -131.0491 90 -133.06479 60 -135.04401 80 -137.02327 210 -145.0284 80 -147.04407 190 -149.02335 170 -149.05971 110 -159.04416 220 -161.02348 90 -161.05975 50 -163.00272 80 -163.03925 90 -165.01848 80 -169.01328 250 -175.03925 400 -177.01845 190 -177.05479 70 -187.03926 100 -189.01857 80 -190.02663 160 -191.03456 110 -193.01366 150 -203.03447 340 -205.01376 80 -205.05016 100 -229.01401 60 -231.02962 100 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: SFQLDKSMEHBZRN-LWZURRPWSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC3OC(CO)C(O)C(O)C3O)CC=C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 210.6531738 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.05969 1000 -150.06296 90 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: SFQLDKSMEHBZRN-LWZURRPWSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC3OC(CO)C(O)C(O)C3O)CC=C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 210.6531738 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.05974 1000 -150.06299 90 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-prop-2-enyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: SFQLDKSMEHBZRN-LWZURRPWSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC3OC(CO)C(O)C(O)C3O)CC=C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 210.6531738 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.05202 60 -149.05972 1000 -150.06308 90 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: Isoflavones -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -265.05066 520 -266.05441 80 -277.05057 380 -278.05386 60 -303.10251 100 -320.10507 160 -389.17584 1000 -390.17929 260 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: Isoflavones -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -265.05066 1000 -266.05417 160 -277.05063 530 -278.05399 90 -291.06644 60 -303.10263 130 -305.08182 70 -389.17603 120 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: Isoflavones -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -265.05054 1000 -266.05399 160 -277.05042 390 -278.05374 60 -301.08688 60 -303.10251 50 -305.08182 50 - -NAME: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2-benzopyrans -INCHIKEY: DEFIJGJJJKEYGS-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 177.191943 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -76.95116 50 -78.98457 60 -79.956 380 -80.96382 470 -99.92451 60 -110.9567 430 -112.93599 900 -114.93182 50 -124.97244 50 -126.95174 180 -133.02835 1000 -134.03171 80 -143.90039 90 -144.90819 80 -156.90829 110 -189.88843 190 -193.06508 60 -209.06046 50 -210.06799 480 -211.07133 70 -225.09161 500 -226.09508 80 -252.04268 210 -253.04608 90 -267.06622 90 -268.07013 50 -269.04575 300 -269.08206 540 -269.12137 280 -269.21271 60 -269.24872 190 -270.08551 100 - -NAME: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2-benzopyrans -INCHIKEY: DEFIJGJJJKEYGS-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 177.191943 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -76.95117 60 -78.98459 80 -79.95601 480 -80.96383 480 -81.95181 50 -98.95461 70 -99.92448 60 -110.9567 450 -112.93599 600 -126.95173 120 -133.02834 1000 -134.03169 80 -143.90041 60 -156.90831 50 -208.05228 70 -209.06046 160 -210.06804 550 -211.07138 80 -225.05537 90 -225.0916 120 -252.04263 150 -253.04608 70 -269.04556 180 -269.08218 90 -269.12155 160 -269.24869 50 - -NAME: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2-benzopyrans -INCHIKEY: DEFIJGJJJKEYGS-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: 177.191943 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -65.00192 100 -76.95116 90 -78.96683 60 -78.98457 150 -79.956 1000 -80.96382 580 -81.95182 90 -89.03836 150 -95.04891 50 -95.93321 80 -96.95878 60 -98.95463 110 -99.92452 90 -110.95676 630 -112.936 370 -126.95173 60 -133.02837 770 -134.03171 60 -180.05722 60 -181.06554 50 -182.07298 180 -183.01141 60 -197.02716 190 -208.05258 110 -209.06039 480 -210.06845 160 -225.05536 160 - -NAME: (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one -PRECURSORMZ: 233.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14O4 -Ontology: Chromones -INCHIKEY: BCRRDBKZXSRMHL-SSDOTTSWSA-N -SMILES: O=C1C2=C(OC)C=C3OCCC3=C2OC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -203.0343 200 -218.05791 490 -219.06125 60 -233.08159 1000 -234.08488 140 -235.09727 140 - -NAME: (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one -PRECURSORMZ: 233.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14O4 -Ontology: Chromones -INCHIKEY: BCRRDBKZXSRMHL-SSDOTTSWSA-N -SMILES: O=C1C2=C(OC)C=C3OCCC3=C2OC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 60 -178.02634 50 -190.06282 150 -203.03429 1000 -204.03772 110 -205.04996 150 -218.05788 740 -219.06122 100 -233.08159 530 -234.08487 80 -235.09727 70 - -NAME: (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one -PRECURSORMZ: 233.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14O4 -Ontology: Chromones -INCHIKEY: BCRRDBKZXSRMHL-SSDOTTSWSA-N -SMILES: O=C1C2=C(OC)C=C3OCCC3=C2OC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -175.03918 70 -190.06285 50 -203.03429 1000 -204.03775 110 -205.04993 90 -218.05795 50 - -NAME: 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Medium-chain fatty acids -INCHIKEY: CGUVFWCRUYAIOJ-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1C)CCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01756 120 -83.0489 50 -111.04389 50 -125.09599 150 -135.0804 310 -153.09108 1000 -154.09439 90 -160.84106 590 -162.83815 390 -179.0705 980 -180.07388 100 -195.81038 200 -197.0813 950 -197.80736 270 -198.08459 100 - -NAME: 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Medium-chain fatty acids -INCHIKEY: CGUVFWCRUYAIOJ-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1C)CCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01755 140 -83.04892 130 -97.06463 60 -107.04899 80 -111.04393 80 -123.08031 60 -125.09596 200 -135.08038 340 -151.07536 80 -153.09106 750 -154.0943 60 -160.84106 1000 -162.83817 720 -179.07054 590 -180.07375 70 -195.81041 100 -197.08136 290 -197.80734 130 - -NAME: 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Medium-chain fatty acids -INCHIKEY: CGUVFWCRUYAIOJ-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1C)CCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01755 120 -69.0332 70 -83.04891 200 -97.06459 60 -107.04898 70 -111.04393 70 -123.08031 70 -125.09594 60 -135.08034 100 -153.09106 90 -160.84106 1000 -162.83817 720 -179.07063 80 - -NAME: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: XLGNZQXMDVSKOV-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2(O)C1=CCC3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 164.4988602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01252 1000 -185.13277 110 -221.15434 930 -222.15762 140 -237.14941 100 -265.14484 360 -266.14822 60 - -NAME: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: XLGNZQXMDVSKOV-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2(O)C1=CCC3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 164.4988602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01252 1000 -185.13277 70 -191.14342 60 -193.15907 50 -221.15433 250 -237.14943 50 - -NAME: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: XLGNZQXMDVSKOV-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2(O)C1=CCC3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: 164.4988602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -71.01252 1000 -191.1434 140 - -NAME: dihydroferulic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Phenylpropanoic acids -INCHIKEY: BOLQJTPHPSDZHR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 150.1481866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 110 -119.04904 80 -135.04408 200 -136.05185 1000 -137.05519 80 -195.06561 500 -196.06906 50 - -NAME: dihydroferulic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Phenylpropanoic acids -INCHIKEY: BOLQJTPHPSDZHR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 150.1481866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 70 -119.04904 110 -121.02834 140 -135.04405 160 -136.05182 1000 -137.05519 80 -195.0657 100 - -NAME: dihydroferulic acid -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Phenylpropanoic acids -INCHIKEY: BOLQJTPHPSDZHR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 150.1481866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04904 140 -121.02836 1000 -122.03174 70 -135.04408 290 -136.05188 720 -137.05525 60 - -NAME: 2,4-diacetylphloroglucinol -PRECURSORMZ: 209.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PIFFQYJYNWXNGE-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C -RETENTIONTIME: -CCS: 151.2941534 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -165.05479 60 -167.03407 80 -193.01353 200 -209.045 1000 -210.04872 130 - -NAME: 2,4-diacetylphloroglucinol -PRECURSORMZ: 209.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PIFFQYJYNWXNGE-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C -RETENTIONTIME: -CCS: 151.2941534 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -81.03326 110 -83.01251 230 -123.04394 90 -125.02323 60 -149.02339 160 -151.00267 80 -165.05479 180 -167.03407 230 -191.0343 90 -193.01353 660 -194.01701 60 -209.04501 1000 -210.04877 130 - -NAME: 2,4-diacetylphloroglucinol -PRECURSORMZ: 209.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PIFFQYJYNWXNGE-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C -RETENTIONTIME: -CCS: 151.2941534 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -65.00195 130 -81.03326 410 -83.01252 1000 -105.03336 270 -107.01261 190 -121.02835 80 -123.04398 310 -125.02327 90 -149.02335 500 -151.00267 410 -165.05475 100 -167.03403 170 -175.00279 60 -191.03435 90 -193.01347 530 -194.01706 50 -209.04504 150 - -NAME: 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: LTEPZFZSPZASKJ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCO -RETENTIONTIME: -CCS: 140.7773379 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.04398 1000 -136.04729 80 -165.05479 80 - -NAME: 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: LTEPZFZSPZASKJ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCO -RETENTIONTIME: -CCS: 140.7773379 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -93.0333 100 -135.04398 1000 -136.04729 80 - -NAME: 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: LTEPZFZSPZASKJ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCO -RETENTIONTIME: -CCS: 140.7773379 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03329 490 -108.02046 140 -135.04399 1000 -136.0473 80 - -NAME: Phomalone -PRECURSORMZ: 253.10813903808588 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PTBQWWHUOMDVFS-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC -RETENTIONTIME: -CCS: 169.6031095 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -165.05481 60 -208.07355 220 -220.07356 100 -235.09714 1000 -236.10059 140 -253.10791 680 -254.11145 100 - -NAME: Phomalone -PRECURSORMZ: 253.10813903808588 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PTBQWWHUOMDVFS-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC -RETENTIONTIME: -CCS: 169.6031095 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -165.0547 160 -166.02621 110 -178.02635 100 -205.04997 220 -208.07349 340 -220.07373 250 -235.09737 1000 -236.1008 140 -253.10805 180 - -NAME: Phomalone -PRECURSORMZ: 253.10813903808588 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PTBQWWHUOMDVFS-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC -RETENTIONTIME: -CCS: 169.6031095 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -122.03617 90 -137.02327 60 -138.03113 160 -150.0312 460 -159.08052 90 -163.00269 70 -165.01839 100 -165.0547 240 -166.02625 510 -177.01845 190 -178.02646 300 -192.07852 160 -205.04997 1000 -206.05342 110 -207.06555 100 -208.07367 120 -219.0659 170 -220.07391 140 -235.09746 180 - -NAME: N-acetyltyramine -PRECURSORMZ: 178.08734130859378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: ATDWJOOPFDQZNK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN=C(O)C -RETENTIONTIME: -CCS: 143.8555959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -58.02847 730 -106.04114 70 -178.08646 1000 -179.08986 100 - -NAME: N-acetyltyramine -PRECURSORMZ: 178.08734130859378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: ATDWJOOPFDQZNK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN=C(O)C -RETENTIONTIME: -CCS: 143.8555959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -58.02846 1000 -99.92455 50 -106.04113 100 -178.08647 360 - -NAME: N-acetyltyramine -PRECURSORMZ: 178.08734130859378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: ATDWJOOPFDQZNK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN=C(O)C -RETENTIONTIME: -CCS: 143.8555959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -58.02847 1000 -99.92455 90 -106.04115 70 - -NAME: arctigenin -PRECURSORMZ: 371.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: NQWVSMVXKMHKTF-JKSUJKDBSA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 193.5162153 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -83.01254 1000 -121.02826 80 -136.05183 420 -356.1264 60 - -NAME: arctigenin -PRECURSORMZ: 371.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: NQWVSMVXKMHKTF-JKSUJKDBSA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 193.5162153 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.01254 1000 -121.02827 210 -136.05182 680 - -NAME: arctigenin -PRECURSORMZ: 371.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: NQWVSMVXKMHKTF-JKSUJKDBSA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 193.5162153 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -55.01757 140 -83.01254 850 -93.03329 50 -121.02831 1000 -122.03168 70 -136.05179 390 - -NAME: ARTEMISIN -PRECURSORMZ: 261.1131896972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: LUHMMHZLDLBAKX-DBIGVJDZSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3C(O)C2)C -RETENTIONTIME: -CCS: 165.8163308 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -135.08044 70 -172.05209 1000 -173.05505 60 -173.06004 80 -174.06795 140 -187.0757 260 -189.12773 50 -199.11223 120 -200.08379 60 -203.07092 70 -205.12292 50 -215.10735 120 -261.11337 450 -262.11673 80 - -NAME: ARTEMISIN -PRECURSORMZ: 261.1131896972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: LUHMMHZLDLBAKX-DBIGVJDZSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3C(O)C2)C -RETENTIONTIME: -CCS: 165.8163308 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -135.08041 90 -172.05209 1000 -173.05511 60 -173.06013 70 -174.06805 100 -187.07574 100 -200.08379 100 -203.07092 60 -215.10738 70 -261.11353 50 - -NAME: ARTEMISIN -PRECURSORMZ: 261.1131896972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: LUHMMHZLDLBAKX-DBIGVJDZSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3C(O)C2)C -RETENTIONTIME: -CCS: 165.8163308 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.04404 130 -135.08047 80 -172.05211 1000 -173.05547 80 -185.06004 70 -200.08377 60 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.00758 270 -138.03108 810 -139.03442 60 -166.99767 510 -182.02132 1000 -183.0247 80 -197.04492 300 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.00759 950 -124.01093 60 -138.0311 860 -139.03441 60 -166.99763 1000 -168.00101 70 -182.02133 530 -197.04498 60 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -95.01257 160 -123.00758 1000 -124.01096 60 -138.03114 90 -166.99765 340 - -NAME: Tryptamine -PRECURSORMZ: 159.0927734375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2 -Ontology: Tryptamines and derivatives -INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N -SMILES: NCCC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 137.0874219 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -116.92734 90 -129.0573 70 -157.12244 60 -157.86183 90 -159.09181 1000 -160.09517 100 -160.84106 380 - -NAME: Tryptamine -PRECURSORMZ: 159.0927734375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2 -Ontology: Tryptamines and derivatives -INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N -SMILES: NCCC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 137.0874219 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -100.93233 60 -116.92732 170 -129.05733 140 -130.06519 50 -157.86188 80 -159.0918 1000 -160.03935 50 -160.09512 100 -160.84109 350 - -NAME: Tryptamine -PRECURSORMZ: 159.0927734375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2 -Ontology: Tryptamines and derivatives -INCHIKEY: APJYDQYYACXCRM-UHFFFAOYSA-N -SMILES: NCCC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 137.0874219 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98702 210 -99.92458 350 -100.93233 210 -115.91951 160 -116.0494 150 -116.92734 1000 -128.04939 60 -129.05721 240 -130.06508 220 -132.04436 60 -157.86188 80 -159.09183 870 -160.03944 80 -160.09518 60 -160.8412 310 - -NAME: Peucenin -PRECURSORMZ: 259.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Chromones -INCHIKEY: DTNGBIGBPPPNNB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)CC=C(C)C)C -RETENTIONTIME: -CCS: 173.1310029 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -204.04225 320 -236.03242 80 -259.09747 1000 -260.10095 150 - -NAME: Peucenin -PRECURSORMZ: 259.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Chromones -INCHIKEY: DTNGBIGBPPPNNB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)CC=C(C)C)C -RETENTIONTIME: -CCS: 173.1310029 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -203.03439 110 -204.04228 1000 -205.04562 110 -215.03456 70 -236.03244 260 -259.0975 840 -260.10098 130 - -NAME: Peucenin -PRECURSORMZ: 259.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Chromones -INCHIKEY: DTNGBIGBPPPNNB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)CC=C(C)C)C -RETENTIONTIME: -CCS: 173.1310029 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -131.08553 50 -134.03625 140 -145.02846 70 -161.02348 60 -175.03928 180 -176.04745 120 -189.01866 120 -203.03453 1000 -204.04253 720 -205.04579 70 -215.03455 750 -216.03783 90 -236.03247 210 -243.0661 150 -259.09772 90 - -NAME: Piscidic Acid -PRECURSORMZ: 255.05099487304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O7 -Ontology: Phenylpropanoic acids -INCHIKEY: TUODPMGCCJSJRH-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 164.0024386 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -72.99177 460 -93.03329 80 -107.04897 150 -133.02841 50 -149.05975 140 -165.05475 1000 -166.05815 90 -179.03416 360 -193.04996 210 -255.0511 130 -255.23302 50 - -NAME: Piscidic Acid -PRECURSORMZ: 255.05099487304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O7 -Ontology: Phenylpropanoic acids -INCHIKEY: TUODPMGCCJSJRH-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 164.0024386 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -58.00465 110 -59.01247 50 -72.99176 1000 -75.00743 60 -93.03329 210 -107.049 380 -119.04907 50 -121.02831 70 -131.0491 60 -133.02837 170 -135.04402 80 -147.04405 110 -149.05974 150 -165.05481 990 -166.05814 90 -179.03413 280 -193.04993 100 - -NAME: Piscidic Acid -PRECURSORMZ: 255.05099487304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O7 -Ontology: Phenylpropanoic acids -INCHIKEY: TUODPMGCCJSJRH-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: 164.0024386 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -58.00465 130 -59.01247 70 -72.99177 1000 -93.03329 230 -107.049 190 -119.0491 140 -123.04398 70 -131.04906 50 -133.02843 160 -135.04407 90 -147.04404 80 -165.05476 100 - -NAME: Celastrol -PRECURSORMZ: 449.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O4 -Ontology: Triterpenoids -INCHIKEY: KQJSQWZMSAGSHN-JJWQIEBTSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 218.3218328 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -200.08368 610 -201.09026 70 -225.09181 90 -252.11526 70 -253.12331 720 -254.12753 140 -265.12332 180 -347.20154 360 -348.20514 90 -361.21744 810 -362.22125 230 -375.23288 390 -376.23645 100 -389.24863 120 -390.25635 750 -391.25992 200 -405.27975 1000 -406.28342 280 -449.27005 700 -450.27341 200 - -NAME: Celastrol -PRECURSORMZ: 449.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O4 -Ontology: Triterpenoids -INCHIKEY: KQJSQWZMSAGSHN-JJWQIEBTSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 218.3218328 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -200.08368 1000 -201.09035 120 -225.0918 150 -232.07375 60 -251.10759 60 -252.11537 130 -253.12331 670 -254.12674 110 -265.12332 290 -347.20178 420 -348.20508 100 -361.21768 600 -362.22122 150 -375.23285 490 -376.23657 120 -389.24854 110 -390.25595 180 -405.27988 300 -406.28326 80 -449.27014 80 - -NAME: Celastrol -PRECURSORMZ: 449.26971435546886 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O4 -Ontology: Triterpenoids -INCHIKEY: KQJSQWZMSAGSHN-JJWQIEBTSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 218.3218328 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -199.07582 150 -200.08371 1000 -201.09091 160 -211.07597 170 -223.07622 60 -224.08389 100 -225.09178 330 -232.07391 60 -237.092 110 -238.09978 370 -239.1049 60 -251.10764 280 -252.1153 180 -253.12332 790 -254.12683 130 -265.1236 510 -266.12711 80 -277.12363 50 -279.13904 90 -321.18582 90 -331.17053 120 -346.19366 180 -347.20166 840 -348.20499 180 -359.20215 100 -361.21753 480 -362.22101 110 -375.23312 760 -376.23639 190 -389.24875 140 - -NAME: Pristimerin -PRECURSORMZ: 463.285400390625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O4 -Ontology: Triterpenoids -INCHIKEY: JFACETXYABVHFD-WXPPGMDDSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 217.2817139 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 80 -61.98698 90 -115.91946 120 -116.92736 120 -130.94307 70 -433.23874 630 -434.24173 180 -448.26175 1000 -449.26633 400 -463.28549 360 -464.25616 100 -464.2894 100 -465.3013 230 -480.25162 70 - -NAME: Pristimerin -PRECURSORMZ: 463.285400390625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O4 -Ontology: Triterpenoids -INCHIKEY: JFACETXYABVHFD-WXPPGMDDSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 217.2817139 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 130 -61.98697 140 -89.0415 70 -96.95881 160 -100.93237 50 -115.91945 240 -116.92733 180 -200.08368 70 -225.09167 60 -253.12331 60 -265.12344 50 -418.21506 50 -420.26746 50 -433.23856 1000 -434.24133 290 -448.26169 810 -449.2673 500 -463.28531 250 -464.25604 70 -464.2894 70 -465.30109 120 -480.25156 120 - -NAME: Pristimerin -PRECURSORMZ: 463.285400390625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O4 -Ontology: Triterpenoids -INCHIKEY: JFACETXYABVHFD-WXPPGMDDSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: 217.2817139 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -59.01246 340 -61.98698 380 -63.96107 80 -78.98457 50 -79.95602 100 -89.04151 120 -94.97955 90 -96.95879 460 -99.92455 160 -100.93236 130 -115.91953 730 -116.92735 470 -183.01138 190 -199.07588 70 -200.08379 90 -210.06837 60 -211.07596 110 -213.09171 60 -223.07613 60 -225.09174 220 -237.092 60 -250.09969 90 -251.10764 180 -253.1235 120 -265.12354 1000 -266.12698 160 -279.13934 60 -289.12344 400 -290.12738 80 -303.13907 80 -359.20166 130 -390.22037 110 -403.19162 190 -404.19562 50 -405.2438 70 -417.20746 130 -418.21484 270 -419.22235 360 -433.20416 60 -433.23816 780 -434.20923 80 -434.24203 210 -435.25195 50 -448.26154 50 -449.26944 380 - -NAME: Helenine -PRECURSORMZ: 231.13900756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O2 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: PXOYOCNNSUAQNS-AGNJHWRGSA-N -SMILES: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C -RETENTIONTIME: -CCS: 161.7660384 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 60 -99.92456 980 -100.92469 110 -200.85826 1000 -201.85837 230 -229.18066 160 -230.18402 70 - -NAME: Helenine -PRECURSORMZ: 231.13900756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O2 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: PXOYOCNNSUAQNS-AGNJHWRGSA-N -SMILES: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C -RETENTIONTIME: -CCS: 161.7660384 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -99.92455 1000 -100.92468 110 -200.85826 260 -201.85835 60 - -NAME: Helenine -PRECURSORMZ: 231.13900756835943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O2 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: PXOYOCNNSUAQNS-AGNJHWRGSA-N -SMILES: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C -RETENTIONTIME: -CCS: 161.7660384 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -99.92456 1000 -100.92468 110 - -NAME: PERILLIC ACID (-) -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: Menthane monoterpenoids -INCHIKEY: CDSMSBUVCWHORP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCC(C(=C)C)CC1 -RETENTIONTIME: -CCS: 138.4200847 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -165.0912 1000 -166.09454 100 - -NAME: PERILLIC ACID (-) -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: Menthane monoterpenoids -INCHIKEY: CDSMSBUVCWHORP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCC(C(=C)C)CC1 -RETENTIONTIME: -CCS: 138.4200847 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -97.02825 120 -165.09123 1000 -166.09459 100 - -NAME: PERILLIC ACID (-) -PRECURSORMZ: 165.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O2 -Ontology: Menthane monoterpenoids -INCHIKEY: CDSMSBUVCWHORP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCC(C(=C)C)CC1 -RETENTIONTIME: -CCS: 138.4200847 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98703 260 -97.02821 570 -149.00856 250 -165.09122 1000 -166.09471 60 - -NAME: Totarol -PRECURSORMZ: 285.222412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O -Ontology: Diterpenoids -INCHIKEY: ZRVDANDJSTYELM-FXAWDEMLSA-N -SMILES: OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 179.3318289 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.26437 400 -284.26773 260 -285.22238 1000 -286.2258 210 - -NAME: Totarol -PRECURSORMZ: 285.222412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O -Ontology: Diterpenoids -INCHIKEY: ZRVDANDJSTYELM-FXAWDEMLSA-N -SMILES: OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 179.3318289 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.2644 140 -284.26779 100 -285.2225 1000 -286.22595 210 - -NAME: Totarol -PRECURSORMZ: 285.222412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O -Ontology: Diterpenoids -INCHIKEY: ZRVDANDJSTYELM-FXAWDEMLSA-N -SMILES: OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 179.3318289 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -213.12808 510 -214.13179 80 -269.19128 120 -285.22247 1000 -286.22586 220 - -NAME: Brazilin -PRECURSORMZ: 285.0768127441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 1-benzopyrans -INCHIKEY: UWHUTZOCTZJUKC-JKSUJKDBSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 -RETENTIONTIME: -CCS: 169.1080334 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.02823 50 -163.03908 530 -173.0235 60 -265.05066 60 -283.06131 1000 -283.26437 100 -284.06467 510 -285.07739 700 -286.08051 120 - -NAME: Brazilin -PRECURSORMZ: 285.0768127441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 1-benzopyrans -INCHIKEY: UWHUTZOCTZJUKC-JKSUJKDBSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 -RETENTIONTIME: -CCS: 169.1080334 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -109.02827 170 -121.02826 170 -135.04404 160 -145.02838 80 -161.02351 70 -163.03915 1000 -164.04253 90 -173.02359 100 -174.03212 90 -196.05232 60 -240.04266 100 -241.04849 50 -265.05069 230 -266.0542 100 -267.06705 80 -283.0611 790 -284.0647 430 -285.07797 330 -286.08096 60 - -NAME: Brazilin -PRECURSORMZ: 285.0768127441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 1-benzopyrans -INCHIKEY: UWHUTZOCTZJUKC-JKSUJKDBSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 -RETENTIONTIME: -CCS: 169.1080334 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -65.03831 100 -91.05401 160 -93.03326 130 -95.04898 60 -108.02046 110 -109.02829 530 -119.04906 100 -121.02831 1000 -122.03161 70 -133.02837 110 -135.04402 910 -136.04747 80 -145.02841 310 -147.0443 50 -159.04433 50 -161.02339 280 -162.03209 100 -163.0392 790 -164.04251 80 -169.06503 60 -172.05232 100 -173.02367 140 -173.06035 70 -174.03189 210 -183.04448 60 -185.06038 90 -193.06531 50 -195.04465 60 -196.05247 380 -197.05954 160 -199.03952 90 -199.07579 60 -209.06038 210 -210.06473 60 -211.03961 80 -211.07616 90 -212.04756 100 -213.05542 110 -221.06032 50 -224.04758 90 -225.05548 130 -227.03477 170 -229.05042 220 -236.04752 90 -237.05545 330 -238.05908 150 -240.04259 220 -241.04889 130 -243.06602 50 -248.04739 60 -264.04266 200 -265.05066 780 -266.0542 380 -267.03012 120 -283.06116 190 -284.06458 90 - -NAME: ARABITOL(D) -PRECURSORMZ: 151.0612030029297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 760 -71.01247 1000 -73.02814 130 -83.0125 60 -85.02814 110 -89.02308 500 -101.02314 700 -113.02315 60 -151.0601 570 - -NAME: ARABITOL(D) -PRECURSORMZ: 151.0612030029297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 700 -71.01247 1000 -73.02815 120 -83.0125 70 -85.02814 90 -89.02308 330 -101.02314 460 -151.0601 130 - -NAME: ARABITOL(D) -PRECURSORMZ: 151.0612030029297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-QWWZWVQMSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01755 90 -59.01245 630 -71.01247 1000 -73.02814 80 -83.01251 70 -89.0231 70 -101.02314 150 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1293029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Depsides and depsidones -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -107.04892 70 -133.06473 60 -135.08032 130 -136.05186 120 -137.05966 360 -151.07544 50 -163.03909 60 -163.0755 100 -165.09109 230 -209.08133 1000 -210.08472 90 -238.09962 80 -253.12315 60 -267.0661 50 -282.08951 410 -283.09308 60 -285.14954 270 -297.11313 810 -298.11655 140 -329.13922 290 -330.14267 50 -373.12924 250 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1293029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Depsides and depsidones -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -107.04899 440 -119.04899 100 -120.05681 80 -122.03609 160 -133.06467 180 -135.04399 340 -135.08035 710 -136.0518 390 -137.05966 690 -148.05186 100 -149.05983 100 -150.06761 160 -151.07562 70 -162.03133 50 -163.03922 110 -163.07542 320 -165.09117 280 -177.05476 90 -179.07048 150 -180.04205 70 -209.08134 760 -210.08482 70 -223.07596 60 -237.09178 100 -238.09961 170 -253.12323 60 -255.10239 160 -267.06622 280 -282.08954 1000 -283.09308 150 -285.14941 180 -297.11295 370 -298.11652 60 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1293029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Depsides and depsidones -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.049 110 -120.05682 200 -135.04396 1000 -135.08035 120 -136.05223 90 -137.05965 130 -148.05188 80 -149.05986 70 -177.05484 50 -253.08682 80 -267.06622 110 -282.08954 110 - -NAME: 2-Methyl Gramine -PRECURSORMZ: 187.1240997314453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16N2 -Ontology: 3-alkylindoles -INCHIKEY: AJNMXMZCRHTBEH-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC(=C2CN(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -97.06461 60 -100.93231 90 -115.91949 190 -125.09595 1000 -126.09933 80 -130.065 390 -142.06503 390 -144.08072 80 -145.05215 100 -154.05255 480 -156.04442 150 -157.07603 190 -158.06004 220 -169.07625 180 -171.0554 220 -172.06332 600 -173.06671 60 -186.11272 320 -187.08701 180 -187.09685 220 -187.12355 250 -188.07083 110 - -NAME: 2-Methyl Gramine -PRECURSORMZ: 187.1240997314453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16N2 -Ontology: 3-alkylindoles -INCHIKEY: AJNMXMZCRHTBEH-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC(=C2CN(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03318 50 -97.06457 150 -100.9323 110 -115.91948 300 -123.08035 60 -125.09597 1000 -126.09929 80 -130.06499 560 -141.04468 50 -142.06503 540 -144.04434 50 -144.08067 110 -145.05215 110 -154.05255 630 -156.04436 150 -157.07602 180 -158.06003 450 -169.07622 140 -171.05539 480 -172.06357 430 -186.11275 130 -187.08687 70 -187.09676 80 -187.12363 90 -188.07077 60 - -NAME: 2-Methyl Gramine -PRECURSORMZ: 187.1240997314453 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16N2 -Ontology: 3-alkylindoles -INCHIKEY: AJNMXMZCRHTBEH-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC(=C2CN(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.03318 80 -59.01245 70 -61.98696 80 -97.06461 150 -99.92451 70 -100.93232 150 -102.03365 130 -115.0196 70 -115.91948 440 -123.08031 110 -125.09595 250 -129.05724 80 -130.06499 810 -131.06833 70 -141.04468 160 -142.06503 460 -143.0603 400 -144.04431 70 -144.08067 100 -145.05232 50 -154.05257 580 -155.06094 190 -156.04439 50 -157.07614 60 -158.06003 1000 -159.06331 100 -167.06055 50 -171.05539 640 -172.06419 110 - -NAME: Theaflavin -PRECURSORMZ: 563.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H24O12 -Ontology: Catechins -INCHIKEY: IPMYMEWFZKHGAX-ZKSIBHASSA-N -SMILES: O=C1C(O)=CC(=CC=2C1=C(O)C(O)=CC2C3OC=4C=C(O)C=C(O)C4CC3O)C5OC=6C=C(O)C=C(O)C6CC5O -RETENTIONTIME: -CCS: 263.2164747 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -125.02318 680 -137.02321 550 -151.039 120 -164.01059 70 -165.01846 250 -167.03407 380 -179.03407 80 -181.0498 120 -213.05522 50 -215.03448 70 -217.05022 90 -229.05035 210 -231.06607 90 -241.05043 1000 -242.05371 130 -243.02971 80 -253.05046 120 -257.04544 460 -258.04932 70 -259.06122 90 -269.04556 490 -270.04913 80 -281.04532 170 -321.07663 80 -333.07666 50 -363.08759 50 -389.06671 90 - -NAME: Theaflavin -PRECURSORMZ: 563.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H24O12 -Ontology: Catechins -INCHIKEY: IPMYMEWFZKHGAX-ZKSIBHASSA-N -SMILES: O=C1C(O)=CC(=CC=2C1=C(O)C(O)=CC2C3OC=4C=C(O)C=C(O)C4CC3O)C5OC=6C=C(O)C=C(O)C6CC5O -RETENTIONTIME: -CCS: 263.2164747 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.03319 100 -61.98697 50 -81.03325 70 -83.01249 90 -95.04892 80 -97.02824 70 -125.02323 680 -137.02327 590 -139.03894 60 -151.03897 130 -164.0106 110 -165.01846 210 -167.03403 270 -181.04976 60 -189.05504 70 -201.05508 120 -213.0553 160 -213.10973 100 -215.03442 120 -217.05019 90 -225.05531 70 -227.03455 60 -229.05031 250 -231.06596 90 -241.05035 1000 -242.0537 140 -243.03001 90 -253.05058 130 -257.04559 410 -258.0495 60 -259.06119 50 -265.05069 60 -269.04565 390 -270.0498 60 -279.06601 50 -281.04562 120 -291.06635 60 -321.07687 50 - -NAME: Theaflavin -PRECURSORMZ: 563.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H24O12 -Ontology: Catechins -INCHIKEY: IPMYMEWFZKHGAX-ZKSIBHASSA-N -SMILES: O=C1C(O)=CC(=CC=2C1=C(O)C(O)=CC2C3OC=4C=C(O)C=C(O)C4CC3O)C5OC=6C=C(O)C=C(O)C6CC5O -RETENTIONTIME: -CCS: 263.2164747 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 83 -57.03321 630 -59.01249 60 -61.987 160 -67.01757 50 -69.03323 190 -81.03323 340 -83.0125 600 -93.03323 140 -95.04893 270 -97.02822 260 -99.04388 180 -107.049 90 -109.02824 290 -113.05961 60 -115.91956 170 -121.02833 130 -125.02322 810 -137.02325 1000 -139.0388 60 -149.02336 60 -151.03905 110 -157.0649 140 -159.04419 140 -164.01065 170 -165.01843 100 -167.03412 110 -167.04935 50 -169.06499 60 -171.0443 90 -173.05991 280 -174.03146 70 -175.03911 60 -183.01132 100 -183.04449 110 -185.05998 290 -187.03932 170 -188.0471 140 -189.05498 310 -195.04453 160 -196.05225 90 -197.02388 110 -197.06013 140 -198.03154 130 -199.03947 150 -201.0551 550 -203.07077 60 -209.06027 50 -211.03963 340 -212.04749 270 -213.05533 860 -214.02672 170 -214.05888 100 -215.03458 380 -216.04164 60 -217.05014 120 -223.03979 80 -224.04753 100 -225.05545 290 -227.03455 180 -228.0423 130 -229.05037 520 -231.06604 60 -235.0399 80 -237.0553 70 -239.03467 90 -239.07101 80 -240.04268 190 -241.05048 980 -242.02211 60 -242.05399 140 -243.02982 80 -249.05559 110 -251.03482 120 -251.07089 60 -253.05066 150 -257.04568 230 -263.0712 120 -265.05048 150 -267.06607 70 -269.04559 110 -277.05066 60 -279.0661 50 -291.06641 80 - -NAME: 10-Hydroxycamptothecin -PRECURSORMZ: 363.0986022949219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O5 -Ontology: Camptothecins -INCHIKEY: HAWSQZCWOQZXHI-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=CC5=CC4C3 -RETENTIONTIME: -CCS: 191.2374976 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -319.10873 1000 -320.11218 200 - -NAME: 10-Hydroxycamptothecin -PRECURSORMZ: 363.0986022949219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O5 -Ontology: Camptothecins -INCHIKEY: HAWSQZCWOQZXHI-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=CC5=CC4C3 -RETENTIONTIME: -CCS: 191.2374976 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -234.0795 70 -262.07474 150 -319.10852 1000 -320.11197 200 - -NAME: 10-Hydroxycamptothecin -PRECURSORMZ: 363.0986022949219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O5 -Ontology: Camptothecins -INCHIKEY: HAWSQZCWOQZXHI-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=CC5=CC4C3 -RETENTIONTIME: -CCS: 191.2374976 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -182.04768 70 -219.05597 160 -233.0717 600 -234.07964 1000 -235.08307 140 -246.07968 50 -249.06667 70 -259.08765 70 -262.07483 300 -263.08023 60 -275.08289 160 -277.06177 80 -303.07748 100 -319.10889 170 - -NAME: Lecanoric Acid -PRECURSORMZ: 317.0667114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Depsides and depsidones -INCHIKEY: HEMSJKZDHNSSEW-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C -RETENTIONTIME: -CCS: 173.2150826 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -123.04394 140 -149.0233 170 -167.03398 1000 -168.03728 80 - -NAME: Lecanoric Acid -PRECURSORMZ: 317.0667114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Depsides and depsidones -INCHIKEY: HEMSJKZDHNSSEW-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C -RETENTIONTIME: -CCS: 173.2150826 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -105.0333 80 -123.04392 680 -149.02325 290 -167.03403 1000 -168.03735 80 - -NAME: Lecanoric Acid -PRECURSORMZ: 317.0667114257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Depsides and depsidones -INCHIKEY: HEMSJKZDHNSSEW-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C -RETENTIONTIME: -CCS: 173.2150826 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.05393 260 -81.03322 280 -105.03329 290 -123.04389 1000 -124.04724 70 -149.02327 190 -167.03404 200 - -NAME: Theaflavin Monogallates -PRECURSORMZ: 715.1304931640625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H28O16 -Ontology: Catechins -INCHIKEY: KMJPKUVSXFVQGZ-WQLSNUALSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 286.7558598 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -125.02317 1000 -126.02654 50 -137.02321 340 -151.03902 50 -165.01845 150 -167.03406 150 -169.01335 750 -170.01666 50 -181.04988 60 -225.05528 60 -239.03453 50 -241.05037 560 -242.05374 70 -253.05038 180 -257.04535 80 -265.05063 90 -269.0455 400 -270.0488 60 -279.06607 90 -281.04538 290 -291.06635 70 -293.04556 70 -293.08179 60 -303.06613 120 -317.08182 60 -319.06097 60 -321.07657 260 -333.07669 100 -335.09201 60 -345.07669 100 -361.07156 80 -363.08743 90 -377.06625 60 -389.06659 160 -407.07709 70 - -NAME: Theaflavin Monogallates -PRECURSORMZ: 715.1304931640625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H28O16 -Ontology: Catechins -INCHIKEY: KMJPKUVSXFVQGZ-WQLSNUALSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 286.7558598 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03318 90 -125.02319 1000 -137.02321 230 -165.01843 80 -167.034 70 -169.01328 410 -213.05502 50 -225.05528 120 -241.05046 430 -253.05055 170 -257.0455 50 -265.05084 80 -269.04568 230 -279.06607 60 -281.04547 140 -291.06644 60 -293.08179 50 -303.06604 80 -319.06107 50 -321.07675 100 - -NAME: Theaflavin Monogallates -PRECURSORMZ: 715.1304931640625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H28O16 -Ontology: Catechins -INCHIKEY: KMJPKUVSXFVQGZ-WQLSNUALSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: 286.7558598 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.0332 280 -69.03322 60 -81.03321 70 -83.01248 130 -97.02819 70 -107.01257 50 -109.02822 60 -125.02322 1000 -126.02662 60 -137.02327 170 -169.01329 80 -185.05988 60 -197.06015 100 -211.03961 50 -212.0473 50 -213.05527 160 -225.05515 210 -235.0396 70 -241.05046 240 -249.05547 60 -251.03477 60 -253.05063 80 -263.07126 50 -265.05051 60 - -NAME: CAPERATIC ACID -PRECURSORMZ: 401.2544860839844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H38O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HMJJWFFZRCLIDN-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 231.6046327 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002761; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -73.02811 190 -87.0074 60 -112.98676 50 -145.01311 80 -253.25352 390 -254.25684 60 -263.23788 90 -281.24854 60 -283.22766 560 -284.23105 90 -307.22781 1000 -308.23117 190 - -NAME: CAPERATIC ACID -PRECURSORMZ: 401.2544860839844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H38O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HMJJWFFZRCLIDN-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 231.6046327 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03319 120 -73.02811 760 -87.00741 140 -112.98679 100 -124.01533 360 -145.01315 50 -214.18184 80 -237.222 120 -253.25337 650 -254.25676 100 -255.23271 80 -263.23785 310 -283.22763 250 -307.22772 1000 -308.23117 180 - -NAME: CAPERATIC ACID -PRECURSORMZ: 401.2544860839844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H38O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HMJJWFFZRCLIDN-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 231.6046327 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03321 350 -73.02812 1000 -80.02538 110 -87.00743 130 -124.01537 560 -237.22215 100 - -NAME: ONONETIN -PRECURSORMZ: 257.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.01257 110 -109.02823 120 -135.00754 240 -136.01541 390 -153.01819 50 -242.05815 90 -257.08167 1000 -258.08514 160 - -NAME: ONONETIN -PRECURSORMZ: 257.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -91.01758 190 -107.01258 230 -108.02036 230 -109.02819 230 -123.00749 80 -135.00757 430 -136.01543 1000 -137.01868 70 -153.01822 90 -224.04738 80 -242.05807 60 -257.08179 380 -258.08521 60 - -NAME: ONONETIN -PRECURSORMZ: 257.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -80.02538 240 -91.01759 510 -107.0126 130 -108.02039 1000 -109.02379 60 -109.02821 140 -135.00758 180 -136.01543 580 -224.04742 50 - -NAME: THEOPHYLLINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N -SMILES: O=C1C=2N=CNC2N(C(=O)N1C)C -RETENTIONTIME: -CCS: 135.6412259 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002791; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -164.03297 140 -179.05664 1000 -180.06036 70 - -NAME: THEOPHYLLINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N -SMILES: O=C1C=2N=CNC2N(C(=O)N1C)C -RETENTIONTIME: -CCS: 135.6412259 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.03476 180 -164.03297 440 -179.05661 1000 -180.06032 70 - -NAME: THEOPHYLLINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N -SMILES: O=C1C=2N=CNC2N(C(=O)N1C)C -RETENTIONTIME: -CCS: 135.6412259 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.01624 60 -94.03978 150 -122.03475 610 -135.0063 100 -135.03011 70 -164.03307 1000 -165.03647 60 -179.05658 410 - -NAME: Dehydrorotenone -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Rotenones -INCHIKEY: GFERNZCCTZEIET-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4=C1C=5C=C(OC)C(OC)=CC5OC4 -RETENTIONTIME: -CCS: 213.8585418 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 230 -61.98697 240 -78.98454 50 -115.91946 150 -116.92725 90 -130.94295 80 -143.99026 50 -199.85028 160 -283.2641 60 -311.16864 650 -325.18423 70 -361.0719 1000 -362.07523 200 -376.05865 90 -376.09479 220 -391.08231 140 - -NAME: Dehydrorotenone -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Rotenones -INCHIKEY: GFERNZCCTZEIET-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4=C1C=5C=C(OC)C(OC)=CC5OC4 -RETENTIONTIME: -CCS: 213.8585418 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01244 360 -61.98697 420 -78.98454 80 -96.95876 100 -99.92445 80 -115.91946 290 -116.92725 140 -130.94298 50 -183.0112 80 -199.8503 200 -227.20132 50 -283.26413 60 -289.08704 60 -305.08173 60 -311.16873 860 -317.0817 180 -325.18423 100 -331.06116 70 -333.07669 170 -348.06396 50 -361.0719 1000 -362.07526 210 -391.08243 90 - -NAME: Dehydrorotenone -PRECURSORMZ: 391.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H20O6 -Ontology: Rotenones -INCHIKEY: GFERNZCCTZEIET-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4=C1C=5C=C(OC)C(OC)=CC5OC4 -RETENTIONTIME: -CCS: 213.8585418 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01245 410 -61.98697 600 -63.96107 90 -78.98454 70 -79.95597 120 -80.96382 60 -94.97947 50 -96.95879 230 -99.92448 260 -115.91946 460 -116.91977 70 -116.92725 170 -157.06483 70 -163.00255 50 -172.02676 70 -183.01125 1000 -184.01913 60 -197.02702 80 -199.85036 200 -246.06841 60 -246.93605 60 -261.09198 90 -273.05585 80 -274.06293 50 -277.08691 50 -287.03506 100 -289.08707 50 -301.05057 80 -305.08179 110 -311.1687 200 -317.08148 50 -331.06119 120 -333.07672 90 - -NAME: Santonin -PRECURSORMZ: 245.11830139160162 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01245 80 -61.98696 820 -115.91946 60 -154.9463 60 -173.05978 50 -182.16223 120 -189.0912 1000 -189.12759 100 -190.09454 120 -197.90573 200 -199.90118 80 -201.09151 90 -201.12775 210 -226.15259 190 -243.17938 230 -244.16331 60 -244.18169 60 -245.11815 360 -246.1216 60 -247.17012 70 - -NAME: Santonin -PRECURSORMZ: 245.11830139160162 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 100 -61.98697 1000 -99.92448 60 -115.91947 70 -121.06466 90 -154.94627 60 -173.05981 120 -174.06831 50 -182.16223 130 -189.09125 970 -189.12761 100 -190.09457 120 -197.90567 80 -201.09163 80 -201.12784 110 -226.15273 130 -243.17931 50 -245.11813 70 -247.17017 60 - -NAME: Santonin -PRECURSORMZ: 245.11830139160162 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: 163.6005693 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 90 -61.98696 1000 -99.92447 130 -115.91947 80 -121.06464 160 -154.94626 60 -173.05978 170 -174.06837 70 -185.09625 50 -189.0912 260 - -NAME: Boldine -PRECURSORMZ: 326.1398010253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H21NO4 -Ontology: Aporphines -INCHIKEY: LZJRNLRASBVRRX-UHFFFAOYSA-N -SMILES: OC1=CC2=C(C=C1OC)C3=C(OC)C(O)=CC4=C3C(N(C)CC4)C2 -RETENTIONTIME: -CCS: 184.3282635 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002830; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -296.05679 60 -296.09241 560 -297.09576 100 -311.116 850 -312.11951 160 -325.1839 1000 -326.18726 210 - -NAME: Boldine -PRECURSORMZ: 326.1398010253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H21NO4 -Ontology: Aporphines -INCHIKEY: LZJRNLRASBVRRX-UHFFFAOYSA-N -SMILES: OC1=CC2=C(C=C1OC)C3=C(OC)C(O)=CC4=C3C(N(C)CC4)C2 -RETENTIONTIME: -CCS: 184.3282635 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -183.01118 240 -268.09778 60 -296.05682 60 -296.09241 1000 -297.09579 170 -311.11603 230 -325.1839 720 -326.18726 150 - -NAME: Boldine -PRECURSORMZ: 326.1398010253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H21NO4 -Ontology: Aporphines -INCHIKEY: LZJRNLRASBVRRX-UHFFFAOYSA-N -SMILES: OC1=CC2=C(C=C1OC)C3=C(OC)C(O)=CC4=C3C(N(C)CC4)C2 -RETENTIONTIME: -CCS: 184.3282635 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -183.01122 1000 -184.01408 60 -197.02701 130 -197.06 50 -224.04749 60 -225.05518 450 -226.05867 60 -253.05057 190 -268.09787 410 -269.10123 70 -296.09265 390 -297.0961 70 -325.18433 50 - -NAME: 4,4'-Dimethoxydalbergione -PRECURSORMZ: 283.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Dalbergiones -INCHIKEY: FSNITHOUQGJHTR-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.2536093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -236.0475 110 -241.08665 80 -251.07108 110 -254.05812 280 -255.06589 220 -269.0817 1000 -270.08615 110 -281.24841 220 -282.25174 70 -283.26401 680 -284.2674 130 - -NAME: 4,4'-Dimethoxydalbergione -PRECURSORMZ: 283.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Dalbergiones -INCHIKEY: FSNITHOUQGJHTR-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.2536093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -156.05701 70 -208.05229 110 -226.06305 160 -236.04749 540 -239.03453 110 -241.08662 340 -251.07103 190 -254.05809 1000 -255.06584 490 -269.08173 700 -270.08545 70 -281.24847 120 -283.26407 470 -284.26736 90 - -NAME: 4,4'-Dimethoxydalbergione -PRECURSORMZ: 283.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Dalbergiones -INCHIKEY: FSNITHOUQGJHTR-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.2536093 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -117.03339 80 -123.04391 70 -149.02327 100 -156.05698 640 -157.06514 70 -161.02335 70 -167.04929 70 -171.04419 50 -180.05711 50 -181.06505 120 -182.07291 180 -183.0443 100 -184.05214 530 -195.04437 110 -197.06004 180 -198.06772 50 -208.05238 1000 -209.05869 80 -211.03947 370 -225.05515 220 -226.06314 340 -236.04753 550 -237.05444 90 -239.03473 620 -240.04243 260 -241.08681 140 -254.05835 430 -255.06607 230 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.01256 130 -108.02032 70 -109.02817 70 -135.00758 120 -136.01541 530 -271.09753 1000 -272.10086 160 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -91.01758 70 -107.01257 230 -108.02036 390 -109.02814 110 -123.0075 60 -135.00758 180 -136.0154 1000 -137.01859 60 -271.09744 310 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0975952148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -80.02537 310 -91.01758 190 -107.0126 90 -108.02037 1000 -109.02377 50 -109.02822 60 -135.00754 80 -136.0154 410 - -NAME: Ursinoic Acid -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -119.04898 70 -134.03612 120 -145.02835 170 -147.04393 70 -149.05963 660 -150.06294 60 -161.02327 70 -173.05975 90 -175.03914 70 -199.07567 130 -216.07869 120 -231.10233 1000 -232.10567 150 - -NAME: Ursinoic Acid -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -99.04379 90 -119.04894 180 -134.03609 650 -145.02827 290 -147.04401 130 -149.05968 1000 -150.06303 90 -157.06474 90 -161.02338 340 -173.05989 400 -188.08354 70 -199.0757 210 -216.07855 80 -231.10214 420 -232.10545 60 - -NAME: Ursinoic Acid -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -67.01755 120 -99.04382 90 -117.03332 620 -119.04892 290 -133.02826 160 -134.0361 1000 -135.03951 80 -145.02829 240 -147.04404 340 -149.05968 240 -157.06482 120 -161.02342 850 -162.0267 60 -173.05989 900 -174.06328 110 -199.07587 140 -201.0551 80 - -NAME: PYROGALLIN -PRECURSORMZ: 203.0350036621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O4 -Ontology: Tropolones -INCHIKEY: OLSYHLURTGEIBH-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=CC(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -175.03911 1000 -176.04248 110 -203.03421 520 -204.03769 60 - -NAME: PYROGALLIN -PRECURSORMZ: 203.0350036621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O4 -Ontology: Tropolones -INCHIKEY: OLSYHLURTGEIBH-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=CC(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -147.04399 60 -175.03909 1000 -176.04245 100 -203.03438 130 - -NAME: PYROGALLIN -PRECURSORMZ: 203.0350036621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8O4 -Ontology: Tropolones -INCHIKEY: OLSYHLURTGEIBH-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=CC(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -119.04897 250 -130.0412 100 -145.02831 70 -147.04408 320 -158.03632 110 -174.03134 210 -175.03918 1000 -176.04251 100 - -NAME: Asiatic Acid -PRECURSORMZ: 487.3428955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -487.34305 1000 -488.34631 300 - -NAME: Asiatic Acid -PRECURSORMZ: 487.3428955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -487.34308 1000 -488.34641 300 - -NAME: Asiatic Acid -PRECURSORMZ: 487.3428955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01135 50 -220.33611 170 -379.30151 60 -487.34262 1000 -488.34644 210 - -NAME: PYROCATECHUIC ACID -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Salicylic acids -INCHIKEY: GLDQAMYCGOIJDV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1O -RETENTIONTIME: -CCS: 125.7220801 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -109.02831 1000 -110.03161 60 -153.01826 830 -154.02168 60 - -NAME: PYROCATECHUIC ACID -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Salicylic acids -INCHIKEY: GLDQAMYCGOIJDV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1O -RETENTIONTIME: -CCS: 125.7220801 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109.02828 1000 -110.03159 60 -153.01826 270 - -NAME: PYROCATECHUIC ACID -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Salicylic acids -INCHIKEY: GLDQAMYCGOIJDV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1O -RETENTIONTIME: -CCS: 125.7220801 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02052 220 -109.02826 1000 -110.03164 60 - -NAME: DACTINOMYCIN -PRECURSORMZ: 1253.6212158203123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-IIXSONLDSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 70 -130.08614 500 -139.05014 60 -164.07071 110 -167.0816 220 -181.09735 70 -193.09749 90 -195.1131 700 -207.07687 150 -217.0977 60 -248.14024 60 -266.15088 120 -279.11365 100 -280.16635 550 -281.17014 50 -321.11087 60 -322.11942 170 -332.16144 130 -346.10635 80 -347.11481 270 -349.18784 90 -361.22458 100 -364.11728 90 -365.12494 360 -366.10754 90 -376.1311 170 -379.23465 220 -387.1459 290 -403.14062 90 -404.14795 80 -405.15619 120 -429.14551 60 -431.13589 700 -432.1394 120 -442.18768 70 -474.17807 80 -475.18454 60 -486.21448 730 -487.21841 140 -488.194 150 -502.20941 210 -503.21634 130 -512.19336 50 -530.20404 180 -544.25647 180 -554.2403 60 -572.2511 1000 -573.25409 240 -599.26562 90 -615.25665 100 -616.26294 50 -654.30652 160 -655.30463 60 -670.30347 210 -671.3078 140 -672.31689 110 -681.26917 60 -697.28552 50 -698.29462 540 -699.2973 160 -702.3642 280 -703.36798 100 -716.30524 70 -728.33582 50 -756.362 80 -769.37238 120 -783.38818 60 -784.39276 240 -785.40137 530 -786.40509 140 -829.39056 50 - -NAME: DACTINOMYCIN -PRECURSORMZ: 1253.6212158203123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-IIXSONLDSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 59 -100.03905 60 -127.08656 70 -130.08617 700 -139.05016 200 -141.06578 70 -164.07068 190 -167.04523 60 -167.08159 330 -181.09731 220 -183.11298 70 -193.09752 70 -195.07672 80 -195.11302 880 -239.08228 210 -264.07764 50 -266.15103 120 -279.11362 280 -280.1666 820 -281.16986 60 -292.10931 80 -293.08026 100 -320.10376 350 -321.11121 420 -322.11923 470 -332.14044 160 -334.11981 90 -336.09915 120 -338.11478 120 -345.09937 50 -346.10617 260 -347.11478 1000 -348.11761 80 -352.09357 70 -363.11011 70 -364.11743 170 -365.12521 490 -375.10995 60 -376.12924 60 -377.12579 70 -379.23511 190 -385.13019 190 -387.14615 640 -388.15057 70 -403.10492 50 -403.14026 170 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-251.08214 130 -262.06155 70 -263.08234 60 -264.07736 140 -276.07742 60 -277.08447 70 -277.09875 60 -278.06955 70 -279.07718 70 -279.11392 50 -280.16653 200 -292.07224 160 -292.10916 120 -293.07977 140 -294.0882 130 -304.07248 70 -305.07919 70 -306.08762 180 -307.09534 90 -318.08905 60 -319.08286 110 -320.1037 920 -321.11087 540 -322.11868 260 -332.09097 110 -334.11951 180 -338.11502 90 -345.09875 130 -346.10544 280 -347.11438 1000 -348.11697 60 -348.13675 50 -352.09378 70 -370.10678 90 -385.13034 90 -387.14627 90 -405.1568 110 - -NAME: Aphyllic Acid -PRECURSORMZ: 265.1921081542969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26N2O2 -Ontology: Delta amino acids and derivatives -INCHIKEY: VFENFLGNSRQELY-UHFFFAOYSA-N -SMILES: O=C(O)C1CC(CN2CCCCC21)C3NCCCC3 -RETENTIONTIME: -CCS: 167.9203873 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95872 560 -265.14774 1000 -266.15125 130 - -NAME: Aphyllic Acid -PRECURSORMZ: 265.1921081542969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26N2O2 -Ontology: Delta amino acids and derivatives -INCHIKEY: VFENFLGNSRQELY-UHFFFAOYSA-N -SMILES: O=C(O)C1CC(CN2CCCCC21)C3NCCCC3 -RETENTIONTIME: -CCS: 167.9203873 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.95872 1000 -265.14777 320 - -NAME: Aphyllic Acid -PRECURSORMZ: 265.1921081542969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26N2O2 -Ontology: Delta amino acids and derivatives -INCHIKEY: VFENFLGNSRQELY-UHFFFAOYSA-N -SMILES: O=C(O)C1CC(CN2CCCCC21)C3NCCCC3 -RETENTIONTIME: -CCS: 167.9203873 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95872 1000 - -NAME: N-Methylisoleucine -PRECURSORMZ: 144.1029968261719 -PRECURSORTYPE: [M-H]- -FORMULA: C7H15NO2 -Ontology: Isoleucine and derivatives -INCHIKEY: KSPIYJQBLVDRRI-UHFFFAOYSA-N -SMILES: O=C(O)C(NC)C(C)CC -RETENTIONTIME: -CCS: 135.6037533 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.10182 1000 -145.10513 80 - -NAME: N-Methylisoleucine -PRECURSORMZ: 144.1029968261719 -PRECURSORTYPE: [M-H]- -FORMULA: C7H15NO2 -Ontology: Isoleucine and derivatives -INCHIKEY: KSPIYJQBLVDRRI-UHFFFAOYSA-N -SMILES: O=C(O)C(NC)C(C)CC -RETENTIONTIME: -CCS: 135.6037533 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.10182 1000 -145.10507 80 - -NAME: N-Methylisoleucine -PRECURSORMZ: 144.1029968261719 -PRECURSORTYPE: [M-H]- -FORMULA: C7H15NO2 -Ontology: Isoleucine and derivatives -INCHIKEY: KSPIYJQBLVDRRI-UHFFFAOYSA-N -SMILES: O=C(O)C(NC)C(C)CC -RETENTIONTIME: -CCS: 135.6037533 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -144.10188 1000 - -NAME: THEAFLAVIN DIGALLATE -PRECURSORMZ: 867.1414184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C43H32O20 -Ontology: Catechin gallates -INCHIKEY: ZEASWHWETFMWCV-ISBUVJFSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 -RETENTIONTIME: -CCS: 309.3775203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -125.02313 1000 -126.02647 50 -137.02319 210 -149.02324 50 -165.01833 70 -169.01326 990 -170.01665 60 -241.05037 190 -253.05046 90 -263.03491 70 -265.05063 70 -269.04553 160 -275.01978 50 -279.06616 90 -281.04535 160 -302.05823 50 -303.06604 190 -315.06635 70 -317.08157 60 -321.07675 130 -329.08182 70 -331.06174 50 -333.0766 100 -345.07663 150 -347.05588 50 -357.07678 120 -359.05615 60 -361.07178 100 -371.05594 110 -373.07147 120 -377.06616 60 -379.0806 70 -383.05524 50 -389.06662 420 -390.07031 90 -401.06644 300 -402.07059 70 -407.07727 110 -441.09784 100 - -NAME: THEAFLAVIN DIGALLATE -PRECURSORMZ: 867.1414184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C43H32O20 -Ontology: Catechin gallates -INCHIKEY: ZEASWHWETFMWCV-ISBUVJFSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 -RETENTIONTIME: -CCS: 309.3775203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -125.02312 1000 -126.0266 50 -137.02312 130 -149.02339 50 -169.01331 460 -241.05026 160 -253.05051 80 -265.05057 60 -269.04565 120 -279.06589 60 -281.0452 90 -302.05817 60 -303.06577 120 -315.06601 50 -321.07672 60 -329.08157 50 -345.07666 50 -361.07153 60 -373.07169 80 -389.06696 80 - -NAME: THEAFLAVIN DIGALLATE -PRECURSORMZ: 867.1414184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C43H32O20 -Ontology: Catechin gallates -INCHIKEY: ZEASWHWETFMWCV-ISBUVJFSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 -RETENTIONTIME: -CCS: 309.3775203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -69.03315 50 -83.01244 90 -97.02815 60 -107.01252 60 -125.02314 1000 -126.02651 50 -137.02318 100 -169.01344 80 -213.05493 60 -225.05521 120 -235.03946 60 -241.05052 120 -249.05547 70 -251.03459 50 -253.05038 60 -302.05795 50 - -NAME: RIBOFLAVIN -PRECURSORMZ: 375.1310119628906 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20N4O6 -Ontology: Flavins -INCHIKEY: AUNGANRZJHBGPY-SCRDCRAPSA-N -SMILES: O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C -RETENTIONTIME: -CCS: 184.524568 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -212.08232 260 -241.07269 300 -243.08847 80 -255.08861 1000 -256.09219 130 - -NAME: RIBOFLAVIN -PRECURSORMZ: 375.1310119628906 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20N4O6 -Ontology: Flavins -INCHIKEY: AUNGANRZJHBGPY-SCRDCRAPSA-N -SMILES: O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C -RETENTIONTIME: -CCS: 184.524568 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -184.08711 100 -198.06659 140 -212.08234 990 -213.08604 110 -240.0649 120 -241.07271 830 -242.07706 90 -243.08852 120 -255.08859 1000 -256.09222 120 - -NAME: RIBOFLAVIN -PRECURSORMZ: 375.1310119628906 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20N4O6 -Ontology: Flavins -INCHIKEY: AUNGANRZJHBGPY-SCRDCRAPSA-N -SMILES: O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C -RETENTIONTIME: -CCS: 184.524568 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 100 -144.08069 260 -145.07599 100 -169.07625 90 -184.08722 240 -197.05867 440 -198.06662 1000 -199.06998 80 -212.08232 610 -240.0649 500 -241.07294 740 -242.07649 50 -255.08865 100 - -NAME: CAPSAICIN -PRECURSORMZ: 304.1918029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: Methoxyphenols -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -58.02842 400 -168.13841 790 -169.14174 80 -170.15396 1000 - -NAME: CAPSAICIN -PRECURSORMZ: 304.1918029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: Methoxyphenols -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -58.02842 1000 -168.1384 280 -170.15398 900 - -NAME: CAPSAICIN -PRECURSORMZ: 304.1918029785156 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: Methoxyphenols -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -58.02842 1000 -170.15399 140 - -NAME: FUSIDIC ACID -PRECURSORMZ: 515.3378295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C31H48O6 -Ontology: Steroid esters -INCHIKEY: IECPWNUMDGFDKC-MZJAQBGESA-N -SMILES: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.4400187 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01244 970 -109.06458 120 -139.11165 70 -189.16409 250 -193.15898 50 -215.14352 90 -219.13852 240 -221.15408 1000 -222.15746 130 -313.21744 50 -377.28473 50 -391.30084 80 -393.31631 550 -394.31927 150 -409.31085 90 -411.32648 60 -437.306 80 -455.31677 310 -456.32016 90 -473.32672 250 -474.33038 70 - -NAME: FUSIDIC ACID -PRECURSORMZ: 515.3378295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C31H48O6 -Ontology: Steroid esters -INCHIKEY: IECPWNUMDGFDKC-MZJAQBGESA-N -SMILES: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.4400187 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 1000 -109.06463 60 -189.16403 180 -204.11478 90 -213.29561 70 -215.14352 80 -219.13852 230 -221.15424 400 -377.28503 60 -393.31622 160 -409.31119 60 - -NAME: FUSIDIC ACID -PRECURSORMZ: 515.3378295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C31H48O6 -Ontology: Steroid esters -INCHIKEY: IECPWNUMDGFDKC-MZJAQBGESA-N -SMILES: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.4400187 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01244 1000 -105.06969 60 -219.1385 70 -221.1543 70 - -NAME: AVOCADYNE -PRECURSORMZ: 283.2278137207031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 110 -73.0281 560 -247.20656 160 -281.24844 280 -282.25183 180 -283.26419 1000 -284.26758 190 - -NAME: AVOCADYNE -PRECURSORMZ: 283.2278137207031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03317 60 -59.01243 260 -73.0281 1000 -247.20631 100 -281.24844 160 -282.25183 110 -283.26431 720 -284.2677 140 - -NAME: AVOCADYNE -PRECURSORMZ: 283.2278137207031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: 198.6048589 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.03319 70 -59.01243 300 -71.01245 50 -73.02811 1000 - -NAME: Leoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RCLFRVZNHRFQGE-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C(=C(C(=O)OC)C(O)=C2C)C -RETENTIONTIME: -CCS: 195.4533892 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF002992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -296.97263 250 -298.96951 50 -334.98822 1000 -335.99158 150 -336.98523 220 - -NAME: Leoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RCLFRVZNHRFQGE-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C(=C(C(=O)OC)C(O)=C2C)C -RETENTIONTIME: -CCS: 195.4533892 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF002993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -214.03514 60 -278.99826 70 -296.97253 300 -298.96957 70 -306.99329 320 -307.9975 50 -308.9902 80 -334.98822 1000 -335.99158 140 -336.98517 230 - -NAME: Leoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RCLFRVZNHRFQGE-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C(=C(C(=O)OC)C(O)=C2C)C -RETENTIONTIME: -CCS: 195.4533892 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF002994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -172.95583 280 -179.04953 180 -207.04449 150 -216.94565 110 -220.32152 80 -226.96683 70 -239.97464 50 -240.98248 160 -242.96213 400 -243.02182 280 -254.96214 140 -263.97482 390 -264.98215 80 -268.97797 500 -270.97495 100 -271.01715 50 -276.98279 510 -277.98901 60 -278.98077 80 -278.99829 350 -291.97037 110 -296.97266 270 -305.9856 180 -306.99341 1000 -307.99704 90 -308.99063 220 -322.98804 90 -334.9881 310 - -NAME: Dalbergione, 4-Methoxy-4'-Hydroxy- -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Dalbergiones -INCHIKEY: DLCVFIMWFKVRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 178.196343 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003001; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -163.03903 50 -226.06314 50 -237.05544 190 -254.05833 1000 -255.06563 540 -269.08197 80 - -NAME: Dalbergione, 4-Methoxy-4'-Hydroxy- -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Dalbergiones -INCHIKEY: DLCVFIMWFKVRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 178.196343 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -93.03326 90 -117.03333 110 -148.01543 140 -156.05698 250 -161.02335 50 -163.03903 50 -182.07297 70 -193.06516 60 -209.06026 220 -211.03952 90 -225.05531 100 -226.06322 150 -227.07098 200 -236.04745 80 -237.05533 390 -239.03462 130 -240.04243 100 -253.05045 170 -254.05824 1000 -255.06558 430 - -NAME: Dalbergione, 4-Methoxy-4'-Hydroxy- -PRECURSORMZ: 269.0819091796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Dalbergiones -INCHIKEY: DLCVFIMWFKVRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 178.196343 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -89.03835 90 -92.92671 90 -93.03325 370 -94.92376 90 -108.02039 70 -117.03332 420 -130.04124 60 -137.02319 170 -145.02837 130 -148.01553 380 -156.05707 970 -157.0657 220 -161.02351 140 -167.04933 200 -169.06511 70 -180.05725 150 -181.06516 330 -182.07336 160 -183.0443 190 -184.05246 170 -185.06023 130 -193.06514 180 -195.04442 90 -197.06013 300 -208.05229 430 -209.06032 1000 -210.03165 60 -210.06363 90 -211.03952 730 -212.04312 90 -225.05531 520 -226.06201 120 -227.07103 330 -236.04758 190 -237.0555 370 -239.03464 520 -240.04211 180 -253.05043 480 -254.05756 200 - -NAME: 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: KGYCKUADVHYVLM-UHFFFAOYSA-N -SMILES: OC1(C)CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 163.0988281 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01245 180 -195.13821 1000 -223.02794 190 -239.12869 100 -239.16489 70 - -NAME: 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: KGYCKUADVHYVLM-UHFFFAOYSA-N -SMILES: OC1(C)CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 163.0988281 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03317 70 -59.01244 450 -61.98696 80 -91.02076 60 -177.1275 70 -195.13835 1000 -223.02794 480 -239.16501 50 - -NAME: 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: KGYCKUADVHYVLM-UHFFFAOYSA-N -SMILES: OC1(C)CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 163.0988281 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03318 160 -59.01245 1000 -61.98697 200 -63.96106 50 -74.9894 350 -79.95599 170 -91.02077 140 -93.00003 150 -96.95883 60 -99.92455 60 -116.92728 50 -136.89061 90 -149.00845 190 -195.13847 80 -206.99655 100 -207.04054 50 -223.02786 510 - -NAME: 3,7-Epoxycaryophyllan-6-Ol -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Oxepanes -INCHIKEY: KSMZUKWIDPCGBS-UHFFFAOYSA-N -SMILES: OC1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 660 -61.98695 60 -79.95598 50 -91.02071 90 -96.95875 70 -116.92728 70 -195.13818 430 -223.02788 1000 -235.17006 150 -236.17337 140 -237.14935 160 -239.12863 50 - -NAME: 3,7-Epoxycaryophyllan-6-Ol -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Oxepanes -INCHIKEY: KSMZUKWIDPCGBS-UHFFFAOYSA-N -SMILES: OC1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 690 -61.98696 70 -79.95598 100 -91.0207 130 -96.95877 80 -116.92729 80 -195.13821 180 -223.02789 1000 -235.17009 130 -236.17336 130 -237.14944 70 - -NAME: 3,7-Epoxycaryophyllan-6-Ol -PRECURSORMZ: 237.18601989746088 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Oxepanes -INCHIKEY: KSMZUKWIDPCGBS-UHFFFAOYSA-N -SMILES: OC1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03317 90 -59.01244 1000 -61.98695 120 -74.98939 490 -79.95598 270 -80.9638 60 -91.02071 190 -93 240 -96.95876 170 -99.92441 50 -116.92729 130 -136.89056 80 -149.00845 280 -206.99649 120 -223.02791 720 -236.17345 50 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0484313964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: Benzofurans -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -83.01247 70 -187.01588 60 -252.01907 1000 -253.02255 120 -254.01601 120 -267.04285 970 -268.0462 130 -269.03955 120 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0484313964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: Benzofurans -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -209.00044 130 -223.01625 60 -252.01906 1000 -253.02252 120 -254.01598 130 -267.04285 150 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0484313964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: Benzofurans -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -171.99237 50 -193.9769 90 -209.00046 1000 -210.00388 100 -210.99751 130 -223.01627 600 -224.01955 60 -225.01312 80 -236.99567 110 -252.0191 330 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01249 220 -71.01253 340 -72.99178 280 -73.02816 60 -75.00744 300 -85.02818 310 -87.00746 90 -89.02311 80 -95.01255 90 -99.00748 160 -101.02317 70 -103.00241 110 -113.02322 870 -115.00249 60 -131.03389 90 -157.01332 70 -175.02399 270 -193.03464 670 -235.04578 60 -289.05676 100 -351.05719 1000 -352.06042 110 -821.39728 60 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03323 60 -59.01247 410 -71.0125 620 -72.99177 460 -73.02818 120 -75.00745 450 -83.01252 60 -85.02819 710 -87.00748 180 -89.02312 110 -95.01257 160 -99.0075 310 -101.02318 100 -103.00244 130 -113.02317 1000 -115.00249 90 -117.01812 60 -131.03389 70 -175.02399 110 -193.03473 220 -351.05682 100 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03322 170 -59.01249 560 -71.01251 1000 -72.99178 590 -73.02814 120 -75.00742 530 -83.01248 140 -85.0282 830 -87.00746 240 -95.01253 140 -99.00748 330 -113.02326 280 - -NAME: Kawain -PRECURSORMZ: 229.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O3 -Ontology: Kavalactones -INCHIKEY: XEAQIWGXBXCYFX-GUOLPTJISA-N -SMILES: O=C1OC(C=CC=2C=CC=CC2)CC(OC)=C1 -RETENTIONTIME: -CCS: 155.5809542 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -153.06989 120 -173.11731 100 -210.95497 90 -211.13344 60 -227.20131 340 -228.06955 80 -228.15984 100 -228.20459 90 -228.96579 100 -229.02534 60 -229.14488 60 -229.18047 1000 -230.18388 140 - -NAME: Kawain -PRECURSORMZ: 229.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O3 -Ontology: Kavalactones -INCHIKEY: XEAQIWGXBXCYFX-GUOLPTJISA-N -SMILES: O=C1OC(C=CC=2C=CC=CC2)CC(OC)=C1 -RETENTIONTIME: -CCS: 155.5809542 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03316 80 -59.01244 60 -73.06448 50 -141.00035 60 -153.06992 140 -155.1066 100 -156.01138 140 -167.14307 120 -173.11731 190 -210.955 330 -211.13347 100 -211.95456 50 -227.20132 250 -228.06955 70 -228.15984 50 -228.20467 70 -228.96579 70 -229.02525 130 -229.14468 90 -229.18048 1000 -230.18387 140 - -NAME: Kawain -PRECURSORMZ: 229.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O3 -Ontology: Kavalactones -INCHIKEY: XEAQIWGXBXCYFX-GUOLPTJISA-N -SMILES: O=C1OC(C=CC=2C=CC=CC2)CC(OC)=C1 -RETENTIONTIME: -CCS: 155.5809542 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -57.03316 400 -59.01244 240 -61.98692 60 -63.96103 140 -73.06449 120 -76.96861 80 -89.02302 50 -92.04922 320 -93.03326 190 -108.02041 320 -127.1116 390 -141.00038 110 -150.98775 70 -152.96692 70 -154.94621 90 -155.10663 60 -156.01135 390 -167.14317 70 -173.11732 190 -210.95505 1000 -210.97293 70 -211.95456 170 -211.97261 80 -212.9342 830 -212.95164 60 -213.93362 130 -229.02512 140 -229.18051 160 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.1843 1000 -326.18768 190 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01132 270 -197.0271 60 -325.18436 1000 -326.18771 200 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01134 1000 -184.01466 50 -197.02711 270 -325.18454 70 - -NAME: Ellagic Acid -PRECURSORMZ: 300.9990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C14H6O8 -Ontology: Hydrolyzable tannins -INCHIKEY: AFSDNFLWKVMVRB-UHFFFAOYSA-N -SMILES: O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 -RETENTIONTIME: -CCS: 163.8987773 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.99109 70 -300.99878 1000 -302.00223 150 - -NAME: Ellagic Acid -PRECURSORMZ: 300.9990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C14H6O8 -Ontology: Hydrolyzable tannins -INCHIKEY: AFSDNFLWKVMVRB-UHFFFAOYSA-N -SMILES: O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 -RETENTIONTIME: -CCS: 163.8987773 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.01378 80 -257.00885 60 -299.99094 90 -300.99869 1000 -302.00217 150 - -NAME: Ellagic Acid -PRECURSORMZ: 300.9990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C14H6O8 -Ontology: Hydrolyzable tannins -INCHIKEY: AFSDNFLWKVMVRB-UHFFFAOYSA-N -SMILES: O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 -RETENTIONTIME: -CCS: 163.8987773 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -117.03337 260 -119.04899 70 -129.0334 210 -132.02049 80 -133.0284 140 -144.0206 60 -145.02837 770 -146.03171 70 -147.04402 150 -157.02846 300 -160.01561 120 -161.02361 140 -163.03905 260 -171.00778 90 -172.01593 110 -173.02348 720 -174.02687 70 -184.01569 80 -185.02359 650 -186.02696 70 -188.0106 60 -189.01863 250 -199.00279 190 -200.011 260 -201.01877 670 -202.02191 70 -214.99792 50 -216.00604 240 -217.01387 240 -226.99828 270 -228.00615 240 -229.01399 620 -230.01717 80 -242.99321 110 -244.00111 170 -245.0089 460 -246.01247 60 -254.99332 90 -257.00909 140 -270.98853 70 -271.99588 50 -283.99622 970 -284.99976 150 -299.99118 1000 -300.99863 940 -302.00214 140 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.37451171875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: Pyranoxanthones -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -73.02812 310 -83.04886 220 -85.02814 140 -113.05953 80 -127.03888 70 -129.05453 80 -159.06526 80 -207.1022 50 -259.13397 70 -277.14453 70 -311.12881 350 -312.13235 60 -333.24347 170 -359.22296 130 -391.1915 60 -409.20212 650 -410.20511 160 -437.26953 900 -438.27292 240 -439.28421 100 -465.2645 160 -483.27515 80 -507.31122 60 -517.33197 100 -535.34277 1000 -536.34668 330 -561.32214 70 -575.37433 60 -579.3327 190 -580.33636 70 -593.38464 60 -637.37518 160 -638.37854 70 -639.39014 140 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.37451171875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: Pyranoxanthones -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -73.02811 380 -83.04888 160 -85.02811 110 -111.04392 50 -113.05958 80 -207.10201 230 -219.10231 70 -233.08156 230 -310.12088 180 -311.12872 980 -312.1322 180 -313.14444 60 -333.24344 100 -339.1232 100 -342.11044 90 -359.2229 80 -381.17105 50 -391.19208 80 -409.20181 1000 -410.20468 240 -437.26947 260 -438.27295 70 -439.28497 60 -465.26495 60 -535.34375 110 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.37451171875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: Pyranoxanthones -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -73.02813 550 -83.04886 200 -85.02811 100 -149.02345 60 -163.1118 130 -179.10689 70 -189.09132 50 -190.02623 50 -191.03413 120 -205.08643 200 -207.10216 370 -233.0816 720 -234.08496 50 -253.05054 410 -254.05795 280 -255.06506 90 -267.06625 1000 -268.0697 130 -282.12601 70 -285.11319 220 -286.04816 70 -297.11304 190 -310.12115 680 -311.12854 590 -312.13266 80 -313.14465 120 -339.12338 60 -342.11075 340 -409.20239 150 - -NAME: Gangaleoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -288.01926 70 -293.98563 490 -294.98932 70 -295.98242 50 -301.99869 110 -306.9935 100 -308.00125 510 -309.00513 70 -309.99802 60 -316.01404 220 -317.02011 60 -319.96472 100 -320.97186 60 -321.98035 190 -332.00922 60 -334.98813 90 -336.96729 210 -344.98059 80 -347.03275 50 -351.99084 1000 -352.99481 140 -353.98782 120 -360.00412 490 -361.00778 80 -363.95462 80 -367.01447 390 -368.01755 60 -375.02737 830 -376.03082 130 -378.97784 120 -411.00418 220 - -NAME: Gangaleoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -274.00381 80 -288.01947 140 -292.97772 70 -293.98557 1000 -294.98926 130 -295.96457 60 -295.98291 80 -301.9986 280 -306.99338 180 -307.96637 70 -308.00107 420 -308.97241 60 -309.00473 60 -316.01434 210 -319.96478 110 -320.97226 110 -321.97995 90 -332.00934 60 -334.98868 70 -336.96768 230 -344.98068 120 -351.99106 230 -360.00421 190 -375.0278 90 - -NAME: Gangaleoidin -PRECURSORMZ: 411.0044250488281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -172.95581 50 -182.03667 60 -194.03658 90 -210.03156 100 -230.01312 50 -239.9747 110 -250.96684 130 -263.97495 50 -264.98279 270 -265.99072 330 -274.00385 220 -276.9826 90 -278.99841 70 -279.96957 120 -280.97775 150 -292.97794 170 -293.9856 1000 -294.98981 140 -295.98236 130 -301.99847 70 -306.99353 370 -307.96521 50 -307.99969 100 -308.97235 100 -336.96793 50 - -NAME: Heteropeucenin, Methyl Ether -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: Chromones -INCHIKEY: KVNRDSLYCOJCRD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(OC)C2CC=C(C)C)C -RETENTIONTIME: -CCS: 176.0581989 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -115.91941 80 -116.92726 70 -190.02637 50 -203.03427 360 -204.04247 60 -205.04994 270 -215.03438 1000 -216.03761 120 -230.02156 60 -255.0661 60 -257.08105 60 -258.08963 870 -259.09296 140 -273.07715 410 -273.11325 640 -274.08047 70 -274.11661 110 -275.09268 130 - -NAME: Heteropeucenin, Methyl Ether -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: Chromones -INCHIKEY: KVNRDSLYCOJCRD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(OC)C2CC=C(C)C)C -RETENTIONTIME: -CCS: 176.0581989 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -115.91942 60 -190.0264 60 -203.03429 360 -204.04234 50 -205.04994 150 -215.03438 1000 -216.03763 130 -258.08963 160 -273.077 70 - -NAME: Heteropeucenin, Methyl Ether -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: Chromones -INCHIKEY: KVNRDSLYCOJCRD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(OC)C2CC=C(C)C)C -RETENTIONTIME: -CCS: 176.0581989 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -115.91943 80 -116.92729 50 -159.04414 70 -161.02342 80 -163.00267 70 -173.02347 70 -175.0027 280 -190.02634 70 -203.03426 350 -205.04988 50 -215.03444 1000 -216.03767 130 -243.0661 80 - -NAME: Cevadine -PRECURSORMZ: 590.3334350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C32H49NO9 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: DBUCFOVFALNEOO-HWBIYQLFSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(O)C)C5(O)CC42OC13O)C(=CC)C -RETENTIONTIME: -CCS: 253.5577061 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -99.04386 1000 - -NAME: Cevadine -PRECURSORMZ: 590.3334350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C32H49NO9 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: DBUCFOVFALNEOO-HWBIYQLFSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(O)C)C5(O)CC42OC13O)C(=CC)C -RETENTIONTIME: -CCS: 253.5577061 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -99.04385 1000 - -NAME: Cevadine -PRECURSORMZ: 590.3334350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C32H49NO9 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: DBUCFOVFALNEOO-HWBIYQLFSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(O)C)C5(O)CC42OC13O)C(=CC)C -RETENTIONTIME: -CCS: 253.5577061 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -85.02819 100 -99.04384 1000 - -NAME: Methyl 7-Deshydroxypyrogallin-4-Carboxylate -PRECURSORMZ: 261.0404357910156 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O6 -Ontology: Tropolones -INCHIKEY: DQWQITFUWFBXON-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -174.03122 90 -233.04523 1000 -234.04865 120 -261.04037 390 -262.04379 50 - -NAME: Methyl 7-Deshydroxypyrogallin-4-Carboxylate -PRECURSORMZ: 261.0404357910156 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O6 -Ontology: Tropolones -INCHIKEY: DQWQITFUWFBXON-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -150.03117 60 -174.03125 360 -177.01837 90 -233.04523 1000 -234.04869 130 -261.04037 80 - -NAME: Methyl 7-Deshydroxypyrogallin-4-Carboxylate -PRECURSORMZ: 261.0404357910156 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O6 -Ontology: Tropolones -INCHIKEY: DQWQITFUWFBXON-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -145.02841 60 -146.03633 80 -150.03116 170 -173.02348 70 -174.03125 1000 -175.03444 100 -177.01836 290 -189.01859 50 -233.0452 190 - -NAME: ROSMARINIC ACID -PRECURSORMZ: 359.0772094726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-ZZXKWVIFSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -72.99174 190 -135.04391 80 -161.02333 1000 -162.02672 80 -179.03413 210 -197.04488 300 - -NAME: ROSMARINIC ACID -PRECURSORMZ: 359.0772094726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-ZZXKWVIFSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99171 300 -123.04391 110 -133.02827 130 -135.04399 240 -161.02338 1000 -162.0267 90 -179.03412 240 -197.04488 90 - -NAME: ROSMARINIC ACID -PRECURSORMZ: 359.0772094726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-ZZXKWVIFSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.2276172 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -72.99173 460 -123.04391 310 -132.02045 50 -133.02831 1000 -134.03148 70 -134.03644 50 -135.04391 650 -161.02335 550 -179.03416 60 - -NAME: Fumarprotocetraric Acid -PRECURSORMZ: 471.0569152832031 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O12 -Ontology: Depsides and depsidones -INCHIKEY: VEGGRTFDFMUBPD-ONEGZZNKSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C -RETENTIONTIME: -CCS: 213.3109215 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -68.9968 190 -115.00239 80 -149.02333 50 -239.07115 150 -241.05035 90 -267.06625 80 -283.06104 160 -311.05618 1000 -312.05963 170 -337.03555 50 - -NAME: Fumarprotocetraric Acid -PRECURSORMZ: 471.0569152832031 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O12 -Ontology: Depsides and depsidones -INCHIKEY: VEGGRTFDFMUBPD-ONEGZZNKSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C -RETENTIONTIME: -CCS: 213.3109215 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -68.9968 1000 -71.01245 100 -115.0024 110 -149.02328 130 -211.07588 120 -213.52557 60 -224.04742 60 -239.07117 390 -240.07437 50 -241.05035 290 -255.06622 140 -267.0661 110 -283.06107 220 -311.05618 420 -312.0596 70 -337.03549 50 - -NAME: Fumarprotocetraric Acid -PRECURSORMZ: 471.0569152832031 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O12 -Ontology: Depsides and depsidones -INCHIKEY: VEGGRTFDFMUBPD-ONEGZZNKSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C -RETENTIONTIME: -CCS: 213.3109215 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -68.9968 1000 -135.04402 60 -196.0524 70 -199.03944 100 -211.07596 60 -239.07111 50 - -NAME: Kojic Acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01756 320 -57.03322 50 -59.01247 1000 -69.03324 50 -83.01253 370 -85.02818 260 -95.01254 180 -141.01823 530 - -NAME: Kojic Acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01756 350 -57.03321 50 -59.01246 1000 -67.01759 80 -83.01252 280 -85.02817 180 -95.01254 200 -141.01823 210 - -NAME: Kojic Acid -PRECURSORMZ: 141.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: 124.9569418 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -55.01755 330 -59.01248 1000 -67.01759 140 -83.01252 120 -85.02818 60 -95.01256 150 - -NAME: Lanatoside C -PRECURSORMZ: 983.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C49H76O20 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JAYAGJDXJIDEKI-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC(=O)C)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 312.854088 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -71.01249 520 -73.02813 120 -81.03323 50 -83.0125 130 -83.0489 90 -85.02818 1000 -89.02309 130 -93.03329 190 -95.01254 70 -99.00746 60 -101.02315 380 -111.04395 410 -113.02321 320 -125.02322 60 -129.05453 110 -153.05464 60 -161.04459 60 -345.24365 120 -439.28525 120 -475.30673 310 -476.31015 80 -519.29614 200 -520.29993 50 -649.35986 320 -650.36285 110 -779.42279 270 -780.42639 110 -923.46643 60 - -NAME: Lanatoside C -PRECURSORMZ: 983.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C49H76O20 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JAYAGJDXJIDEKI-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC(=O)C)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 312.854088 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -71.01249 420 -73.02813 90 -81.03324 70 -83.0125 100 -83.0489 140 -85.02819 1000 -93.03327 130 -95.01254 60 -101.02314 170 -111.04393 310 -113.02319 150 -309.22244 60 -327.23294 70 -345.24359 140 -439.28519 70 -475.3067 60 -519.29645 60 - -NAME: Lanatoside C -PRECURSORMZ: 983.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C49H76O20 -Ontology: 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-CCS: 131.2691866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98698 1000 -148.03931 90 - -NAME: Estragole -PRECURSORMZ: 147.0815277099609 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O -Ontology: Anisoles -INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1)CC=C)C -RETENTIONTIME: -CCS: 131.2691866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98697 1000 -148.03935 60 - -NAME: Estragole -PRECURSORMZ: 147.0815277099609 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O -Ontology: Anisoles -INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1)CC=C)C -RETENTIONTIME: -CCS: 131.2691866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -61.98698 1000 - -NAME: PROTOVERATRINE A -PRECURSORMZ: 792.4175415039062 -PRECURSORTYPE: [M-H]- -FORMULA: C41H63NO14 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: HYTGGNIMZXFORS-MGYKWWNKSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C3(O)C(OC(=O)C(C)CC)C(O)C4C(CN5CC(C)CCC5C4(O)C)C3CC62OC7(O)C(OC(=O)C(O)(C)CC)CCC6(C)C17)C -RETENTIONTIME: -CCS: 261.7168809 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01247 100 -71.04887 130 -101.05951 100 -117.05448 1000 - -NAME: PROTOVERATRINE A -PRECURSORMZ: 792.4175415039062 -PRECURSORTYPE: [M-H]- -FORMULA: C41H63NO14 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: HYTGGNIMZXFORS-MGYKWWNKSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C3(O)C(OC(=O)C(C)CC)C(O)C4C(CN5CC(C)CCC5C4(O)C)C3CC62OC7(O)C(OC(=O)C(O)(C)CC)CCC6(C)C17)C -RETENTIONTIME: -CCS: 261.7168809 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01247 140 -71.0489 300 -101.05954 110 -117.05449 1000 - -NAME: 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-Ontology: Estrogens and derivatives -INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N -SMILES: OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34 -RETENTIONTIME: -CCS: 174.1502883 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98701 50 -269.15485 100 -270.1582 50 -271.17038 1000 -272.17383 200 - -NAME: ESTRADIOL -PRECURSORMZ: 271.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O2 -Ontology: Estrogens and derivatives -INCHIKEY: VOXZDWNPVJITMN-ZBRFXRBCSA-N -SMILES: OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34 -RETENTIONTIME: -CCS: 174.1502883 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.987 70 -145.06483 80 -269.155 100 -271.17047 1000 -272.17395 190 - -NAME: Ornithine -PRECURSORMZ: 131.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12N2O2 -Ontology: Alpha amino acids -INCHIKEY: AHLPHDHHMVZTML-UHFFFAOYSA-N -SMILES: 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[M-H]- -FORMULA: C6H14O6 -Ontology: Sugar alcohols -INCHIKEY: FBPFZTCFMRRESA-KVTDHHQDSA-N -SMILES: OCC(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 132.9250301 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01755 100 -59.01245 840 -71.01249 1000 -73.02814 140 -83.01251 90 -85.02817 100 -89.02309 100 -101.02313 210 - -NAME: Skatole -PRECURSORMZ: 130.06622314453122 -PRECURSORTYPE: [M-H]- -FORMULA: C9H9N -Ontology: 3-methylindoles -INCHIKEY: ZFRKQXVRDFCRJG-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC=C2C -RETENTIONTIME: -CCS: 123.8558071 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -100.93237 1000 -101.93249 60 -115.91947 580 - -NAME: Skatole -PRECURSORMZ: 130.06622314453122 -PRECURSORTYPE: [M-H]- -FORMULA: C9H9N -Ontology: 3-methylindoles -INCHIKEY: ZFRKQXVRDFCRJG-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC=C2C 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Cytisine and derivatives -INCHIKEY: ANJTVLIZGCUXLD-DTWKUNHWSA-N -SMILES: O=C1C=CC=C2N1CC3CNCC2C3 -RETENTIONTIME: -CCS: 147.1755451 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 100 -61.98699 1000 -89.02311 140 -97.06461 50 -100.93234 100 -115.01963 130 -115.91951 490 -121.02831 110 -125.09605 300 -126.09934 80 -130.94299 50 -143.86749 260 -187.0397 80 -188.04761 170 -188.85574 130 -189.05701 80 -190.85165 50 - -NAME: Cytisine -PRECURSORMZ: 189.1033020019531 -PRECURSORTYPE: [M-H]- -FORMULA: C11H14N2O -Ontology: Cytisine and derivatives -INCHIKEY: ANJTVLIZGCUXLD-DTWKUNHWSA-N -SMILES: O=C1C=CC=C2N1CC3CNCC2C3 -RETENTIONTIME: -CCS: 147.1755451 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 110 -61.98699 1000 -89.02311 80 -99.92455 60 -100.93233 90 -108.89845 120 -115.01965 130 -115.91953 490 -143.86742 120 - -NAME: ADONITOL -PRECURSORMZ: 151.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01248 640 -71.01252 1000 -73.02815 100 -83.01252 90 -85.0282 80 -89.02309 500 -101.02314 890 -151.06021 310 - -NAME: ADONITOL -PRECURSORMZ: 151.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01756 60 -59.01249 590 -71.01252 1000 -73.02815 90 -83.01251 100 -85.0282 70 -89.0231 330 -101.02315 550 -151.06024 60 - -NAME: ADONITOL -PRECURSORMZ: 151.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 126.7950934 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01756 120 -59.01249 520 -71.01252 1000 -73.02817 60 -83.01254 80 -89.02313 70 -101.02318 160 - -NAME: Haematoxylin -PRECURSORMZ: 301.0718078613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -125.02324 80 -137.02328 100 -175.03958 60 -179.0341 590 -180.03752 50 -283.0614 110 -299.05609 660 -300.05966 380 -301.07211 1000 -302.07538 170 - -NAME: Haematoxylin -PRECURSORMZ: 301.0718078613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -109.02826 150 -121.02827 60 -123.00761 190 -123.04395 110 -125.02324 320 -135.04401 150 -137.02328 550 -145.02844 80 -151.039 260 -159.04413 60 -161.02339 170 -162.03191 60 -163.03917 240 -164.01054 270 -165.05484 70 -173.02348 70 -174.03172 140 -175.03975 190 -179.03409 1000 -180.03751 90 -215.07092 80 -225.05534 70 -227.07112 60 -228.0424 60 -237.05553 100 -240.04263 90 -241.05054 110 -243.02994 100 -244.03758 80 -253.05064 120 -254.05453 60 -255.06645 100 -256.03775 50 -257.04556 160 -265.05057 60 -281.04553 130 -282.04944 70 -283.06143 220 -299.05609 570 -300.05957 360 -301.0723 580 -302.07556 100 - -NAME: Haematoxylin -PRECURSORMZ: 301.0718078613281 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 59 -81.03326 80 -93.03336 80 -95.01259 160 -107.049 90 -108.02039 110 -109.02825 1000 -110.03161 50 -121.02834 180 -123.00755 200 -123.04396 730 -124.01529 120 -125.02322 400 -133.02847 70 -135.04401 360 -136.0155 130 -137.02333 750 -145.02841 160 -147.04424 150 -149.02351 60 -151.03906 330 -159.04434 140 -161.02353 310 -162.03189 120 -163.03917 320 -164.0106 420 -165.05484 90 -172.05225 60 -173.06003 60 -174.03146 200 -175.04004 150 -179.03424 150 -181.06514 60 -183.0444 110 -185.06015 80 -196.05226 70 -197.06042 120 -199.03949 180 -200.04628 60 -209.06047 110 -211.03964 200 -212.04742 100 -213.05548 100 -215.07098 90 -224.04745 80 -225.05539 190 -226.05891 80 -227.03481 140 -227.07088 50 -237.05559 140 -239.03484 140 -240.04259 160 -241.0502 100 -243.02966 160 -253.05049 120 -254.05522 60 -257.04547 210 -265.04993 60 -281.04507 90 -282.04993 50 - -NAME: Syringic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Gallic acid and derivatives -INCHIKEY: JMSVCTWVEWCHDZ-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(OC)=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.3718353 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -121.02831 310 -123.00751 90 -138.03114 170 -153.05469 270 -166.9976 260 -182.02122 1000 -183.02463 80 -197.04491 170 - -NAME: Syringic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Gallic acid and derivatives -INCHIKEY: JMSVCTWVEWCHDZ-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(OC)=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.3718353 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -106.00479 60 -121.02825 690 -123.00755 630 -138.03105 250 -153.05463 150 -166.99763 800 -168.00108 60 -182.02124 1000 -183.02464 80 - -NAME: Syringic Acid -PRECURSORMZ: 197.0455017089844 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: Gallic acid and derivatives -INCHIKEY: JMSVCTWVEWCHDZ-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(OC)=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 139.3718353 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.00195 80 -95.01253 330 -106.00478 60 -121.0283 200 -123.00756 1000 -124.01089 60 -138.03108 50 -166.9976 240 -182.0213 60 - -NAME: NIACIN -PRECURSORMZ: 122.0247497558594 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO2 -Ontology: Pyridinecarboxylic acids -INCHIKEY: PVNIIMVLHYAWGP-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.0448239 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -78.03358 690 -122.02357 1000 -123.02692 70 - -NAME: NIACIN -PRECURSORMZ: 122.0247497558594 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO2 -Ontology: Pyridinecarboxylic acids -INCHIKEY: PVNIIMVLHYAWGP-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.0448239 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -78.03358 1000 -122.02359 880 - -NAME: NIACIN -PRECURSORMZ: 122.0247497558594 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5NO2 -Ontology: Pyridinecarboxylic acids -INCHIKEY: PVNIIMVLHYAWGP-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.0448239 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -78.03358 1000 -122.02354 290 - -NAME: alpha-TOCHOPHEROL -PRECURSORMZ: 429.3738098144531 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O2 -Ontology: Tocopherols -INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N -SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C -RETENTIONTIME: -CCS: 215.0198784 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.07541 1000 -164.07877 90 - -NAME: alpha-TOCHOPHEROL -PRECURSORMZ: 429.3738098144531 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O2 -Ontology: Tocopherols -INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N -SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C -RETENTIONTIME: -CCS: 215.0198784 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.07539 1000 -164.07864 90 - -NAME: alpha-TOCHOPHEROL -PRECURSORMZ: 429.3738098144531 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O2 -Ontology: Tocopherols -INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N -SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C -RETENTIONTIME: -CCS: 215.0198784 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.08038 130 -163.07555 1000 -164.0788 90 - -NAME: Vincamine -PRECURSORMZ: 353.1871032714844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Eburnan-type alkaloids -INCHIKEY: RXPRRQLKFXBCSJ-GIVPXCGWSA-N -SMILES: O=C(OC)C1(O)N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1 -RETENTIONTIME: -CCS: 194.0112232 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -293.16592 1000 -294.1694 200 - -NAME: Vincamine -PRECURSORMZ: 353.1871032714844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Eburnan-type alkaloids -INCHIKEY: RXPRRQLKFXBCSJ-GIVPXCGWSA-N -SMILES: O=C(OC)C1(O)N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1 -RETENTIONTIME: -CCS: 194.0112232 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95877 70 -142.06502 60 -251.15527 80 -263.11896 100 -293.16589 1000 -294.1694 190 -353.21863 50 - -NAME: Vincamine -PRECURSORMZ: 353.1871032714844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Eburnan-type alkaloids -INCHIKEY: RXPRRQLKFXBCSJ-GIVPXCGWSA-N -SMILES: O=C(OC)C1(O)N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1 -RETENTIONTIME: -CCS: 194.0112232 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01245 190 -61.98697 420 -79.95599 250 -94.97958 60 -96.95879 770 -99.92451 200 -100.93233 130 -115.91955 180 -116.04939 70 -116.92734 240 -142.06509 1000 -143.06847 110 -144.04443 310 -163.11197 100 -167.06047 510 -169.03987 130 -169.07623 370 -171.09189 60 -177.09128 50 -183.01134 490 -196.06355 80 -197.02715 130 -209.10779 70 -221.10799 60 -223.12381 150 -235.08734 730 -236.09148 110 -237.1395 160 -249.13976 60 -250.11101 70 -251.15536 300 -263.11905 610 -264.12503 160 -293.16599 380 -294.16937 70 - -NAME: DIGOXIGENIN -PRECURSORMZ: 389.2333068847656 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O5 -Ontology: Cardenolides and derivatives -INCHIKEY: SHIBSTMRCDJXLN-KCZCNTNESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 201.2581226 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -135.0804 540 -209.15427 110 -309.22253 120 -325.21735 70 -327.23288 1000 -328.23633 220 -345.24365 130 -371.22293 60 -389.23364 460 -390.23709 110 - -NAME: DIGOXIGENIN -PRECURSORMZ: 389.2333068847656 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O5 -Ontology: Cardenolides and derivatives -INCHIKEY: SHIBSTMRCDJXLN-KCZCNTNESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 201.2581226 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -109.06462 120 -120.05683 90 -123.08034 50 -135.08037 900 -136.08369 70 -137.09604 60 -187.1485 50 -209.1541 160 -284.17819 60 -309.22247 270 -310.2258 60 -325.21738 140 -327.23288 1000 -328.2363 210 -345.24344 60 -389.23334 90 - -NAME: DIGOXIGENIN -PRECURSORMZ: 389.2333068847656 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O5 -Ontology: Cardenolides and derivatives -INCHIKEY: SHIBSTMRCDJXLN-KCZCNTNESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 201.2581226 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03321 250 -59.01245 120 -61.98701 80 -69.03323 290 -83.04893 100 -95.0489 90 -97.06464 60 -109.06464 420 -111.08028 110 -119.08543 250 -120.05687 770 -123.08035 140 -125.05972 50 -125.09603 60 -133.10121 70 -135.08041 1000 -136.08382 80 -137.09613 90 -187.14861 90 -271.20682 70 -299.23813 90 -309.22235 310 -310.22583 60 -325.21747 130 -327.23303 210 - -NAME: SPECTINOMYCIN -PRECURSORMZ: 331.1510925292969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24N2O7 -Ontology: 1,4-dioxanes -INCHIKEY: UNFWWIHTNXNPBV-WXKVUWSESA-N -SMILES: O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C -RETENTIONTIME: -CCS: 178.762739 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -69.03323 270 -71.04887 70 -73.02815 410 -75.00743 70 -85.02814 170 -97.02819 1000 -99.04386 110 -100.03909 90 -115.03886 390 -125.02325 470 -130.0498 80 -143.03386 180 -205.11873 110 - -NAME: SPECTINOMYCIN -PRECURSORMZ: 331.1510925292969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24N2O7 -Ontology: 1,4-dioxanes -INCHIKEY: UNFWWIHTNXNPBV-WXKVUWSESA-N -SMILES: O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C -RETENTIONTIME: -CCS: 178.762739 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -69.03323 530 -71.01247 80 -71.04887 130 -73.02815 530 -75.00742 80 -81.03323 60 -85.02815 230 -97.02821 1000 -99.04387 110 -100.03909 160 -102.05478 70 -115.03886 300 -125.02325 340 -130.04982 150 -142.02605 50 -143.03387 160 - -NAME: SPECTINOMYCIN -PRECURSORMZ: 331.1510925292969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24N2O7 -Ontology: 1,4-dioxanes -INCHIKEY: UNFWWIHTNXNPBV-WXKVUWSESA-N -SMILES: O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C -RETENTIONTIME: -CCS: 178.762739 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01245 110 -69.03323 1000 -71.01247 310 -71.04887 200 -73.02815 720 -75.00741 100 -79.01755 80 -81.03321 70 -85.0156 110 -85.02815 320 -97.0282 740 -99.04388 70 -100.0391 260 -102.05476 150 -115.0389 110 -125.02328 120 -130.04979 140 -143.03386 110 - -NAME: Camptothecin -PRECURSORMZ: 347.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O4 -Ontology: Camptothecins -INCHIKEY: VSJKWCGYPAHWDS-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=CC4C3 -RETENTIONTIME: -CCS: 189.2885223 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.04398 60 -247.08769 60 -259.12399 80 -288.09061 110 -303.11398 1000 -304.11734 50 - -NAME: Camptothecin -PRECURSORMZ: 347.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O4 -Ontology: Camptothecins -INCHIKEY: VSJKWCGYPAHWDS-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=CC4C3 -RETENTIONTIME: -CCS: 189.2885223 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -123.04398 330 -167.0605 310 -219.09253 90 -230.08463 170 -246.0798 170 -247.08766 300 -259.12396 250 -288.09058 670 -289.09409 130 -303.11401 1000 - -NAME: Camptothecin -PRECURSORMZ: 347.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16N2O4 -Ontology: Camptothecins -INCHIKEY: VSJKWCGYPAHWDS-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=CC4C3 -RETENTIONTIME: -CCS: 189.2885223 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -55.01758 50 -108.02044 320 -121.02832 250 -123.04399 640 -167.06047 1000 -168.06401 70 -193.07632 70 -203.06081 170 -204.06889 250 -217.07666 60 -218.08437 150 -219.09248 470 -229.0768 160 -230.08453 160 -232.0641 90 -243.0925 420 -244.09769 50 -245.07191 370 -246.07835 90 -247.08754 220 -257.10834 60 -259.08762 370 -260.09381 80 -273.06705 340 -287.08276 260 -288.09039 520 -289.09372 70 - -NAME: DAUNORUBICIN -PRECURSORMZ: 526.171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29NO10 -Ontology: Anthracyclines -INCHIKEY: STQGQHZAVUOBTE-VGBVRHCVSA-N -SMILES: O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 -RETENTIONTIME: -CCS: 220.3509554 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -292.03781 50 -293.04544 90 -307.06143 120 -308.0687 90 -309.07681 190 -319.06119 200 -320.06693 70 -321.04059 740 -322.04626 240 -323.05515 50 -333.07697 50 -335.05643 460 -336.06381 1000 -337.07089 530 -338.07477 70 -346.04825 140 -347.05453 60 -349.03555 70 -361.07205 500 -362.07571 110 -363.05167 80 -364.05884 230 -365.0657 150 -379.08221 340 -380.08771 110 - -NAME: DAUNORUBICIN -PRECURSORMZ: 526.171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29NO10 -Ontology: Anthracyclines -INCHIKEY: STQGQHZAVUOBTE-VGBVRHCVSA-N -SMILES: O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 -RETENTIONTIME: -CCS: 220.3509554 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -292.03775 80 -293.04544 160 -294.05292 110 -309.07675 90 -318.05338 100 -319.06088 130 -321.0405 1000 -322.04611 290 -335.05627 450 -336.06281 220 -337.07104 110 -346.0481 120 -347.05487 60 -349.03537 80 -361.07202 130 -363.05133 70 -364.05832 60 - -NAME: DAUNORUBICIN -PRECURSORMZ: 526.171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29NO10 -Ontology: Anthracyclines -INCHIKEY: STQGQHZAVUOBTE-VGBVRHCVSA-N -SMILES: O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 -RETENTIONTIME: -CCS: 220.3509554 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -248.04773 60 -265.05057 160 -276.04276 140 -277.05014 80 -290.0585 70 -292.03775 260 -293.0455 790 -294.05112 200 -304.03769 90 -305.04498 60 -317.0455 60 -318.05325 130 -319.05991 60 -320.03268 430 -321.04034 1000 -322.04434 190 -335.05624 170 - -NAME: Perseitol -PRECURSORMZ: 211.08230590820307 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16O7 -Ontology: Sugar alcohols -INCHIKEY: OXQKEKGBFMQTML-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 140.0161677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 870 -71.01247 720 -73.02813 270 -83.0125 60 -85.02814 270 -89.02308 610 -97.02816 80 -101.02308 1000 -113.02312 210 -115.03881 90 -119.03374 130 -131.03381 120 -149.04443 50 -193.07092 370 -211.08165 930 -212.0853 70 - -NAME: Perseitol -PRECURSORMZ: 211.08230590820307 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16O7 -Ontology: Sugar alcohols -INCHIKEY: OXQKEKGBFMQTML-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 140.0161677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03317 50 -59.01244 1000 -71.01246 950 -73.02811 280 -83.01247 90 -85.02812 300 -89.02306 390 -97.02821 70 -101.02312 740 -113.02316 150 -193.07108 110 -211.08183 160 - -NAME: Perseitol -PRECURSORMZ: 211.08230590820307 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16O7 -Ontology: Sugar alcohols -INCHIKEY: OXQKEKGBFMQTML-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 140.0161677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01754 100 -57.03318 80 -59.01244 1000 -71.01247 990 -73.02814 220 -83.01251 100 -85.02814 230 -89.02309 120 -101.02312 250 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: Indolyl carboxylic acids and derivatives -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -72.00776 270 -74.02344 520 -116.04934 1000 -117.05273 80 -142.06514 280 -159.09183 240 -186.05534 60 -203.08202 540 -204.08565 60 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: Indolyl carboxylic acids and derivatives -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.00777 200 -74.02343 560 -116.04942 1000 -117.05275 80 -142.06516 300 -159.09184 70 -203.08209 90 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: Indolyl carboxylic acids and derivatives -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -72.00776 70 -74.02341 310 -116.0494 1000 -117.0527 80 -142.06516 240 - -NAME: methyl orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -105.03316 240 -149.02303 1000 -150.02632 80 - -NAME: methyl orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -105.03316 880 -106.03645 60 -149.02303 1000 -150.02631 80 - -NAME: methyl orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95588 60 -105.03316 1000 -106.03644 70 -149.02306 170 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-WZBLMQSHSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.18375 1000 -326.18707 190 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-WZBLMQSHSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01106 120 -197.02684 150 -198.03496 70 -325.18359 1000 -326.18695 200 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-WZBLMQSHSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01108 730 -197.02681 1000 -198.03363 100 -325.18369 110 - -NAME: Corynanthin -PRECURSORMZ: 353.1870422363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Yohimbine alkaloids -INCHIKEY: BLGXFZZNTVWLAY-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 -RETENTIONTIME: -CCS: 192.9735421 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.09177 60 -303.14969 1000 -335.17612 610 -336.1795 130 -353.18646 110 - -NAME: Corynanthin -PRECURSORMZ: 353.1870422363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Yohimbine alkaloids -INCHIKEY: BLGXFZZNTVWLAY-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 -RETENTIONTIME: -CCS: 192.9735421 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.09175 90 -303.14996 1000 -335.17615 210 - -NAME: Corynanthin -PRECURSORMZ: 353.1870422363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: Yohimbine alkaloids -INCHIKEY: BLGXFZZNTVWLAY-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 -RETENTIONTIME: -CCS: 192.9735421 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -69.03313 50 -116.04923 60 -142.06493 270 -156.08069 310 -167.06047 70 -169.07607 980 -170.07932 110 -178.08626 80 -183.09186 320 -195.09186 100 -221.10782 260 -260.10773 170 -293.16571 80 -303.14975 1000 -335.17624 70 - -NAME: isoimperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: IGWDEVSBEKYORK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 -RETENTIONTIME: -CCS: 165.3664284 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -254.05803 120 -269.08157 1000 -269.12012 90 -269.24817 50 -270.08487 170 - -NAME: isoimperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: IGWDEVSBEKYORK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 -RETENTIONTIME: -CCS: 165.3664284 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -201.0184 80 -210.06786 140 -214.02635 140 -225.05493 50 -254.058 310 -255.06154 50 -269.0817 1000 -269.12067 140 -270.08502 170 - -NAME: isoimperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: IGWDEVSBEKYORK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 -RETENTIONTIME: -CCS: 165.3664284 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -61.98688 50 -79.95587 210 -96.95869 60 -98.95448 250 -117.03322 140 -130.04111 50 -145.0282 70 -158.03613 70 -161.02324 60 -172.01552 70 -173.02336 80 -181.06487 50 -183.01112 210 -183.08049 60 -185.09613 60 -186.0312 200 -189.01836 60 -197.02687 890 -197.0598 120 -198.03386 160 -200.01071 60 -201.01845 370 -209.06 440 -210.06807 360 -211.03922 250 -214.02644 450 -225.01888 60 -225.05496 880 -226.06056 150 -227.03426 70 -239.07077 90 -241.08644 60 -246.0166 70 -251.03448 60 -253.0502 1000 -254.05678 300 -267.06598 210 -269.0816 390 -269.12125 110 -270.08475 50 - -NAME: suberosin -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: RSZDAYHEZSRVHS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)CC=C(C)C -RETENTIONTIME: -CCS: 171.6653932 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -59.0124 70 -61.98688 1000 -78.98446 70 -79.95586 60 -152.91014 60 -162.83788 130 -174.03105 110 -175.03912 120 -176.9928 90 -181.15862 460 -182.16209 60 -184.00063 840 -184.50258 470 -184.99837 160 -185.00563 50 -185.50072 50 -187.03902 70 -197.90544 300 -198.90327 80 -201.01836 110 -201.05479 60 -215.03418 90 -215.07048 260 -224.16486 110 -225.00681 70 -225.02432 70 -225.05498 80 -225.14896 780 -226.15225 120 -228.04224 70 -241.05072 110 -241.07169 510 -241.21672 430 -241.5732 660 -242.05421 70 -242.07092 260 -242.17548 960 -242.22005 130 -242.57104 60 -243.02925 260 -243.06566 620 -243.15952 150 -243.17897 140 -244.06935 90 -245.0815 210 - -NAME: suberosin -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: RSZDAYHEZSRVHS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)CC=C(C)C -RETENTIONTIME: -CCS: 171.6653932 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01238 60 -61.98688 920 -78.98445 50 -79.95588 120 -162.83788 90 -174.03107 160 -175.03926 90 -176.99274 120 -177.49448 60 -181.15862 420 -182.16209 60 -184.00063 1000 -184.50233 590 -184.99777 250 -185.50009 50 -187.039 110 -197.90544 90 -201.01842 90 -201.0549 50 -215.03418 110 -215.07054 190 -224.1649 80 -225.05496 80 -225.14894 430 -226.15228 60 -228.0423 60 -241.05023 60 -241.21671 110 -241.57321 70 -242.17558 170 -243.02922 120 -243.06572 190 -243.15961 80 -245.08151 70 - -NAME: suberosin -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: RSZDAYHEZSRVHS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)CC=C(C)C -RETENTIONTIME: -CCS: 171.6653932 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98688 1000 -79.95588 510 -106.91708 80 -130.04105 50 -159.04396 60 -171.98242 80 -173.02328 60 -174.03123 110 -176.99287 60 -184.00073 430 -184.50229 260 -184.99849 110 -187.03908 120 -215.03423 50 -215.07051 60 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Terpene glycosides -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 171.2621334 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.01238 180 -73.02803 60 -85.02805 90 -91.02061 80 -101.02295 80 -113.02299 80 -149.09589 1000 -150.09924 100 -311.16812 720 -311.29501 90 -312.1716 130 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Terpene glycosides -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 171.2621334 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01237 140 -85.02802 80 -91.02061 60 -149.09586 1000 -150.09924 100 -183.01097 110 -311.16809 500 -312.1716 90 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Terpene glycosides -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 171.2621334 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01237 100 -74.98932 60 -79.95587 70 -85.02805 50 -149.09587 1000 -150.09926 100 -183.01097 660 -197.02673 320 -311.16812 70 - -NAME: danthron -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.03448 1000 -240.04015 210 - -NAME: danthron -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -211.03932 180 -223.02774 50 -239.0345 1000 -240.03854 180 - -NAME: danthron -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -167.04915 60 -211.03929 1000 -212.04257 130 -239.03447 420 -240.03784 60 - -NAME: karakin -PRECURSORMZ: 482.0899963378906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -56.01271 70 -59.01239 100 -61.98689 200 -71.0124 1000 -72.00765 60 -72.99167 650 -85.02806 310 -89.02298 50 -92.99274 50 -100.00256 170 -101.02296 70 -113.02301 260 -118.01321 390 -125.02309 140 -171.98247 50 -241.07173 130 - -NAME: karakin -PRECURSORMZ: 482.0899963378906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 100 -61.98689 250 -71.01238 1000 -72.99165 540 -85.02803 370 -113.02297 130 -118.01322 90 -184.00081 60 -213.43881 380 - -NAME: karakin -PRECURSORMZ: 482.0899963378906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 120 -61.98689 350 -71.01237 1000 -72.99165 230 -85.02799 130 -184.00066 110 -220.21011 120 - -NAME: arctiin -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: XOJVHLIYNSOZOO-SWOBOCGESA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3 -RETENTIONTIME: -CCS: 220.5614685 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98688 110 -83.01238 1000 -136.05167 190 -356.12625 140 -371.14935 190 - -NAME: arctiin -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: XOJVHLIYNSOZOO-SWOBOCGESA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3 -RETENTIONTIME: -CCS: 220.5614685 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.9869 120 -83.01237 1000 -121.02805 140 -136.05156 520 -356.12589 50 - -NAME: arctiin -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: XOJVHLIYNSOZOO-SWOBOCGESA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3 -RETENTIONTIME: -CCS: 220.5614685 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01748 60 -61.98689 290 -83.01239 1000 -108.02029 100 -121.02812 840 -122.03148 50 -136.05164 550 - -NAME: geniposide -PRECURSORMZ: 387.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01236 50 -68.99672 130 -101.02294 1000 -123.04374 540 -147.04388 50 -207.06529 180 - -NAME: geniposide -PRECURSORMZ: 387.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01237 70 -68.99671 330 -101.02294 1000 -123.04379 410 -147.04385 150 -207.06543 100 - -NAME: geniposide -PRECURSORMZ: 387.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01237 90 -68.99671 1000 -101.02295 510 -105.03318 90 -123.04379 190 -147.04384 200 - -NAME: epicatechin gallate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.02306 330 -137.02309 60 -169.013 1000 -170.0164 60 -245.08147 140 -289.07135 250 - -NAME: epicatechin gallate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -109.02808 120 -123.00737 60 -123.04379 50 -124.01523 80 -125.02306 1000 -126.02634 50 -137.02307 90 -151.03879 90 -169.013 910 -170.01642 60 -193.01326 60 -203.07056 110 -205.04976 60 -245.08145 100 -289.07135 60 - -NAME: epicatechin gallate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03311 60 -69.03311 60 -81.0331 60 -97.02805 80 -107.01244 70 -109.02807 160 -123.0438 140 -124.01524 80 -125.02305 1000 -126.02637 50 -137.02307 70 -169.013 100 - -NAME: methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01239 170 -61.9869 70 -68.99673 340 -71.01238 100 -89.02298 80 -101.02298 1000 -139.03876 80 -143.03365 170 - -NAME: methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01238 260 -61.9869 90 -68.99673 880 -71.01239 130 -85.02805 80 -89.023 60 -101.023 1000 -111.00738 50 -139.03874 70 -143.03363 120 - -NAME: methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01239 150 -61.9869 70 -68.99673 1000 -71.01241 60 -101.02296 220 - -NAME: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: ZPLVEUIOSKJIDT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2C(C=C)(C)C -RETENTIONTIME: -CCS: 171.8206093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26385 1000 -284.2673 190 - -NAME: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: ZPLVEUIOSKJIDT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2C(C=C)(C)C -RETENTIONTIME: -CCS: 171.8206093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26379 1000 -284.26721 200 - -NAME: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: ZPLVEUIOSKJIDT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2C(C=C)(C)C -RETENTIONTIME: -CCS: 171.8206093 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 350 -183.01125 440 -197.02698 1000 -198.0343 50 -220.0143 130 -255.02966 70 -268.94232 60 -283.26358 260 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Phenolic glycosides -INCHIKEY: KVPBAPOAIIQDGQ-XXGVTNRTSA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 198.355375 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01238 660 -71.01237 390 -73.02804 170 -85.02803 110 -89.02299 90 -97.02807 80 -101.023 170 -103.03867 60 -119.04887 1000 -120.05218 80 -125.02306 170 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Phenolic glycosides -INCHIKEY: KVPBAPOAIIQDGQ-XXGVTNRTSA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 198.355375 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01238 460 -71.01238 270 -73.02804 110 -85.02805 100 -97.02806 50 -101.02298 70 -119.04886 1000 -120.05218 70 -125.02308 80 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Phenolic glycosides -INCHIKEY: KVPBAPOAIIQDGQ-XXGVTNRTSA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 198.355375 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01239 240 -71.01237 120 -85.02804 50 -119.04886 1000 -120.05216 70 - -NAME: cinchonine -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01238 50 -78.98447 90 -92.92656 100 -96.95866 480 -119.94562 70 -134.93889 70 -176.89951 70 -221.15402 70 -236.10535 60 -293.17899 1000 -294.18225 160 - -NAME: cinchonine -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.98689 60 -78.98448 110 -92.92655 90 -94.97939 50 -96.95866 1000 -221.15396 60 -293.17899 330 -294.18231 50 - -NAME: cinchonine -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.9869 60 -78.98447 80 -79.9559 80 -96.95866 1000 - -NAME: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: PBAZKMWQUBDDLZ-UHFFFAOYSA-N -SMILES: O=CC(C1=C(OC)C=CC=2C=CC(=O)OC21)=C(C)C -RETENTIONTIME: -CCS: 166.5058466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -219.8448 200 -221.84169 100 -255.23257 1000 -256.23596 270 - -NAME: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: PBAZKMWQUBDDLZ-UHFFFAOYSA-N -SMILES: O=CC(C1=C(OC)C=CC=2C=CC(=O)OC21)=C(C)C -RETENTIONTIME: -CCS: 166.5058466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -219.84479 570 -221.84167 290 -255.23264 1000 -256.23602 280 - -NAME: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: PBAZKMWQUBDDLZ-UHFFFAOYSA-N -SMILES: O=CC(C1=C(OC)C=CC=2C=CC(=O)OC21)=C(C)C -RETENTIONTIME: -CCS: 166.5058466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98692 50 -79.95596 60 -184.87556 290 -186.8726 80 -197.02692 80 -202.88632 150 -219.84482 1000 -220.84435 60 -221.84172 510 - -NAME: aschantin -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: ONDWGDNAFRAXCN-VUEDXXQZSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC=C5OCOC5=C4)C -RETENTIONTIME: -CCS: 199.9357957 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01239 280 -61.9869 890 -63.961 70 -78.98448 210 -83.04878 190 -89.02299 160 -92.92657 350 -94.92364 140 -94.9794 370 -96.95868 270 -110.95657 70 -115.01946 50 -119.94563 130 -121.02817 120 -121.9427 50 -161.02321 630 -162.02629 50 -227.20111 140 -255.23267 130 -265.14764 100 -284.97421 80 -297.1525 100 -312.17175 140 -313.16321 60 -315.19647 80 -325.18384 340 -326.18716 50 -339.19946 1000 -340.20288 390 -341.19693 50 -351.36288 90 -386.10016 60 -397.22565 330 -397.36862 120 -398.22891 120 -399.13052 70 -401.12369 50 - -NAME: aschantin -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: ONDWGDNAFRAXCN-VUEDXXQZSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC=C5OCOC5=C4)C -RETENTIONTIME: -CCS: 199.9357957 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01239 310 -61.9869 1000 -63.96099 110 -71.01241 60 -78.98449 200 -79.95592 120 -81.03313 60 -83.04879 190 -89.02299 170 -92.92657 310 -94.92363 130 -94.97939 420 -96.95867 680 -98.95448 60 -108.0203 60 -110.95657 70 -115.01945 50 -119.94563 80 -121.02817 110 -133.02821 80 -161.02322 650 -183.01103 90 -227.20096 110 -255.23256 90 -265.14758 70 -284.97437 70 -297.15247 80 -312.17181 120 -313.16443 60 -325.18384 310 -339.1994 880 -340.20291 350 -351.36282 110 -397.22549 130 -398.22864 60 - -NAME: aschantin -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: ONDWGDNAFRAXCN-VUEDXXQZSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC=C5OCOC5=C4)C -RETENTIONTIME: -CCS: 199.9357957 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01239 260 -61.9869 1000 -63.96099 230 -78.98449 120 -79.95592 330 -80.96375 50 -81.03313 110 -83.0488 90 -89.02298 100 -92.92657 170 -94.92363 80 -94.97939 390 -96.95868 780 -98.95448 70 -108.02032 80 -110.95658 50 -121.02815 70 -133.02818 310 -161.02327 250 -183.01103 800 -184.01451 100 -185.00702 70 -197.02681 500 -198.03371 80 -339.19931 130 -340.20303 50 - -NAME: rhodioloside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01239 1000 -71.01241 510 -85.02806 60 -89.02297 350 -101.02298 250 -113.02304 180 -119.03361 100 -119.04884 260 -137.02315 120 -297.1525 80 - -NAME: rhodioloside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01239 1000 -71.01238 430 -85.02806 90 -89.023 170 -101.02301 120 -113.02303 100 -119.04888 220 -137.02312 110 - -NAME: rhodioloside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0124 1000 -71.01238 370 -85.02805 90 -119.04887 240 -137.02313 110 - -NAME: bungeiside C -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: Phenolic glycosides -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.04375 1000 -136.04739 60 - -NAME: bungeiside C -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: Phenolic glycosides -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.04376 1000 -136.04739 60 - -NAME: bungeiside C -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: Phenolic glycosides -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03317 250 -108.02032 60 -135.04382 1000 -136.0473 60 - -NAME: aucubin -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Iridoid O-glycosides -INCHIKEY: RJWJHRPNHPHBRN-FKVJWERZSA-N -SMILES: OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 178.2184056 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01239 160 -71.0124 110 -78.98448 70 -79.95592 170 -80.96373 1000 -94.97939 160 -96.95866 60 -101.02299 80 -110.95661 50 -110.97437 80 -112.93589 90 -113.02303 60 -123.04381 300 -126.95154 110 -135.04379 340 -136.04713 50 -160.84088 60 -161.04427 60 -198.93428 60 -345.04916 70 - -NAME: aucubin -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Iridoid O-glycosides -INCHIKEY: RJWJHRPNHPHBRN-FKVJWERZSA-N -SMILES: OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 178.2184056 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 160 -71.0124 80 -78.98449 70 -79.95592 210 -80.96373 1000 -94.97937 180 -96.95867 60 -101.02296 50 -110.97433 60 -112.93588 70 -121.02815 60 -123.04381 200 -126.95157 100 -135.04384 260 - -NAME: aucubin -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Iridoid O-glycosides -INCHIKEY: RJWJHRPNHPHBRN-FKVJWERZSA-N -SMILES: OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 178.2184056 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 160 -63.96099 50 -71.01241 50 -78.98449 60 -79.95593 340 -80.96374 1000 -93.03317 70 -94.97938 210 -96.95866 70 -112.93589 50 -121.02814 120 -123.0438 70 -126.95158 60 -135.04385 170 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.18369 1000 -326.18704 190 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01114 100 -197.0269 150 -198.03493 80 -325.18381 1000 -326.18716 190 - -NAME: hydroquinidine -PRECURSORMZ: 325.192138671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95587 60 -183.01115 550 -197.02689 1000 -198.03563 120 -325.18375 100 - -NAME: picein -PRECURSORMZ: 297.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O7 -Ontology: Phenolic glycosides -INCHIKEY: GOZCEKPKECLKNO-RKQHYHRCSA-N -SMILES: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 167.9657331 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95869 60 -282.99481 60 -297.15247 1000 -298.15585 170 - -NAME: picein -PRECURSORMZ: 297.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O7 -Ontology: Phenolic glycosides -INCHIKEY: GOZCEKPKECLKNO-RKQHYHRCSA-N -SMILES: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 167.9657331 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 60 -96.95869 100 -183.01106 160 -197.02684 100 -198.03499 80 -282.99478 70 -297.15247 1000 -298.15588 170 - -NAME: picein -PRECURSORMZ: 297.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O7 -Ontology: Phenolic glycosides -INCHIKEY: GOZCEKPKECLKNO-RKQHYHRCSA-N -SMILES: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 167.9657331 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0124 90 -79.95589 80 -96.95869 170 -98.95451 60 -109.02808 50 -149.00835 80 -183.01106 1000 -184.01851 70 -197.02687 910 -198.03552 140 -297.15253 170 - -NAME: sesamin -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Furanoid lignans -INCHIKEY: PEYUIKBAABKQKQ-AFHBHXEDSA-N -SMILES: O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 189.4300656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0124 50 -61.9869 60 -94.97941 80 -96.95868 190 -119.04886 60 -225.00697 50 -255.23262 60 -263.00134 70 -293.17892 60 -297.15253 90 -299.02594 110 -351.22055 180 -352.224 60 -353.19659 190 -353.21817 1000 -353.34201 130 -354.22113 210 - -NAME: sesamin -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Furanoid lignans -INCHIKEY: PEYUIKBAABKQKQ-AFHBHXEDSA-N -SMILES: O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 189.4300656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01239 60 -61.9869 90 -79.95589 80 -94.97945 120 -96.95867 730 -119.04889 80 -183.01108 120 -197.02682 130 -198.03505 70 -225.00696 60 -282.99469 70 -297.15271 100 -351.22083 100 -353.21686 1000 -353.34183 50 -354.21997 210 - -NAME: sesamin -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Furanoid lignans -INCHIKEY: PEYUIKBAABKQKQ-AFHBHXEDSA-N -SMILES: O1C2=CC=C(C=C2OC1)C3OCC4C(OCC34)C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 189.4300656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 50 -61.9869 90 -79.95592 300 -80.96375 50 -94.97939 120 -95.95087 50 -96.95867 1000 -98.95448 60 -119.04885 90 -183.01103 530 -197.02684 770 -198.0354 110 -208.97559 50 -353.21555 80 - -NAME: plumieride -PRECURSORMZ: 469.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AOPMSFXOYJXDNJ-IRFSQMTFSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC43OC(=O)C(=C4)C(O)C -RETENTIONTIME: -CCS: 205.9140057 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01238 580 -61.9869 440 -63.96099 130 -78.98448 360 -83.04878 120 -89.02296 80 -92.92656 50 -94.97938 120 -96.95867 140 -119.94562 100 -141.01564 1000 -171.98245 60 -175.04213 50 -229.08621 60 -257.08142 60 -283.26367 80 -291.19925 70 -305.17307 60 -325.18362 160 -469.28564 130 -469.33194 130 -471.31113 110 - -NAME: plumieride -PRECURSORMZ: 469.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AOPMSFXOYJXDNJ-IRFSQMTFSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC43OC(=O)C(=C4)C(O)C -RETENTIONTIME: -CCS: 205.9140057 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003824; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01239 1000 -61.9869 570 -63.96099 220 -78.98447 360 -79.95592 70 -83.04877 130 -89.02298 90 -92.92657 60 -94.9794 150 -96.95867 330 -119.94562 70 -141.01558 510 -171.98236 80 -175.04211 70 -229.08647 100 -257.08176 60 -283.26431 60 -291.2001 60 -325.18466 150 -469.28543 60 -469.33234 60 - -NAME: plumieride -PRECURSORMZ: 469.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AOPMSFXOYJXDNJ-IRFSQMTFSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC43OC(=O)C(=C4)C(O)C -RETENTIONTIME: -CCS: 205.9140057 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 1000 -61.9869 540 -63.96099 330 -78.98447 190 -79.9559 200 -81.0331 60 -83.04878 60 -89.02298 60 -94.97938 140 -96.95868 340 -183.01112 70 -197.02687 70 - -NAME: betulin -PRECURSORMZ: 441.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O2 -Ontology: Triterpenoids -INCHIKEY: FVWJYYTZTCVBKE-ROUWMTJPSA-N -SMILES: OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 209.1945722 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01239 210 -61.98689 470 -67.01749 450 -78.98448 60 -89.02299 600 -92.92657 180 -94.92363 60 -94.97939 140 -96.95867 60 -119.94562 70 -121.02816 290 -123.0074 60 -124.01527 50 -151.0388 110 -163.03882 50 -171.10147 70 -189.05475 1000 -190.05803 110 -193.08359 70 -211.13322 60 -233.11539 120 -248.07957 90 -283.26398 50 -325.18384 380 -329.23312 230 -441.25211 150 - -NAME: betulin -PRECURSORMZ: 441.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O2 -Ontology: Triterpenoids -INCHIKEY: FVWJYYTZTCVBKE-ROUWMTJPSA-N -SMILES: OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 209.1945722 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01238 270 -61.98689 610 -67.01749 1000 -78.98448 70 -89.02299 730 -92.92657 190 -94.92363 60 -94.97939 170 -96.95866 230 -119.94563 60 -121.02815 490 -136.0153 50 -151.0388 100 -163.03883 60 -171.10149 120 -184.00067 70 -189.05473 470 -193.08357 60 -211.13321 100 -229.14383 50 -233.11537 100 -325.18387 420 -339.19958 50 -441.25195 60 - -NAME: betulin -PRECURSORMZ: 441.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O2 -Ontology: Triterpenoids -INCHIKEY: FVWJYYTZTCVBKE-ROUWMTJPSA-N -SMILES: OCC12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 209.1945722 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01239 200 -61.9869 580 -63.961 60 -67.01749 1000 -79.95591 140 -89.02299 420 -92.92656 90 -93.03316 70 -94.97938 150 -96.95866 230 -121.02814 270 -136.0153 90 -183.01106 120 -184.00072 70 -197.02684 180 -325.18378 90 - -NAME: 3-(alpha,alpha-dimethylallyl)psoralen -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: Psoralens -INCHIKEY: FYCCCUNGXGKNJV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=CC2C=C1C(C=C)(C)C -RETENTIONTIME: -CCS: 161.8375091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -79.95592 60 -253.21693 110 -255.23251 1000 - -NAME: 3-(alpha,alpha-dimethylallyl)psoralen -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: Psoralens -INCHIKEY: FYCCCUNGXGKNJV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=CC2C=C1C(C=C)(C)C -RETENTIONTIME: -CCS: 161.8375091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.9559 190 -89.023 70 -96.95867 110 -120.95876 60 -184.00066 70 -253.21696 80 -255.10556 60 -255.2325 1000 - -NAME: 3-(alpha,alpha-dimethylallyl)psoralen -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: Psoralens -INCHIKEY: FYCCCUNGXGKNJV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=CC2C=C1C(C=C)(C)C -RETENTIONTIME: -CCS: 161.8375091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01239 160 -61.9869 70 -63.96098 100 -76.96882 130 -78.95762 110 -78.9845 70 -79.95592 1000 -80.96375 140 -81.95171 60 -89.02299 190 -94.97935 90 -96.95867 500 -120.95876 80 -154.94611 110 -184.00069 150 -197.02689 220 -217.84946 90 -218.87347 50 -255.23256 50 - -NAME: eudesmin -PRECURSORMZ: 385.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O6 -Ontology: Furanoid lignans -INCHIKEY: PEUUVVGQIVMSAW-RZTYQLBFSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 198.0652232 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 64 -59.01239 300 -61.9869 920 -63.96098 50 -71.0124 70 -78.98448 90 -83.01241 90 -83.04877 80 -94.97938 70 -96.95867 100 -109.02809 120 -111.00737 190 -113.02301 60 -123.00742 160 -123.04382 140 -124.01515 50 -125.02309 410 -127.00237 60 -130.08598 50 -139.00235 50 -151.00244 60 -151.03886 100 -153.01813 60 -154.99739 80 -161.02321 60 -163.03888 50 -166.99744 120 -168.0054 140 -169.01311 1000 -170.01649 60 -177.01822 230 -179.03374 60 -179.10657 120 -181.01317 80 -182.02101 690 -183.02895 880 -184.0323 70 -189.01831 290 -190.02695 80 -191.0341 160 -203.03401 70 -205.01341 70 -205.04973 60 -207.0291 70 -211.02403 50 -216.00558 50 -217.01349 360 -219.02905 180 -221.04497 60 -223.06038 100 -231.02928 130 -233.04538 70 -235.02435 60 -300.99844 730 -302.00189 260 -313.05585 60 -325.18365 100 -337.34738 120 -340.01816 70 -341.0303 160 -341.06589 140 -343.00925 170 -383.35297 130 -384.35574 50 -385.01984 80 - -NAME: eudesmin -PRECURSORMZ: 385.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O6 -Ontology: Furanoid lignans -INCHIKEY: PEUUVVGQIVMSAW-RZTYQLBFSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 198.0652232 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -59.01239 330 -61.9869 1000 -63.96099 70 -69.0331 60 -71.01238 90 -78.9845 90 -79.95592 60 -81.0331 50 -83.01242 110 -83.04878 80 -94.97942 80 -95.0124 70 -96.95867 180 -97.02805 50 -98.95448 50 -107.01246 120 -109.02807 190 -111.00736 190 -113.02303 50 -121.02818 50 -123.00742 300 -123.04381 190 -124.01527 90 -125.02309 750 -130.08606 60 -139.00241 80 -140.01025 70 -141.01807 60 -145.02829 50 -147.04388 60 -149.02318 70 -151.00246 60 -151.03883 130 -153.01813 80 -161.02321 100 -163.03896 70 -166.99742 220 -168.00548 130 -169.01309 760 -177.01823 260 -179.03387 70 -179.10663 80 -181.01324 50 -182.02106 590 -183.02893 770 -184.03236 70 -189.01836 510 -190.02689 140 -191.03407 210 -203.03415 90 -205.01343 70 -207.02902 60 -216.00563 90 -217.0135 230 -219.02899 100 -231.0293 60 -299.99081 60 -300.99854 740 -302.00195 250 -325.18381 100 -337.34729 140 -338.35052 60 -340.01788 70 -341.03 110 -343.00909 100 - -NAME: eudesmin -PRECURSORMZ: 385.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O6 -Ontology: Furanoid lignans -INCHIKEY: PEUUVVGQIVMSAW-RZTYQLBFSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 198.0652232 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 63 -59.01239 270 -61.9869 1000 -63.961 100 -65.00181 90 -67.01749 100 -69.03315 80 -71.01239 80 -78.9845 50 -79.0175 60 -79.95592 130 -81.03313 100 -83.0124 80 -93.03315 90 -94.97938 80 -95.01244 150 -95.04883 60 -96.95866 200 -97.02806 100 -98.95449 70 -107.01248 260 -109.02808 230 -111.0074 140 -117.03323 90 -119.0489 60 -121.02816 100 -123.00742 510 -123.04381 170 -124.01527 140 -125.02307 750 -133.02823 120 -135.04384 50 -136.98666 50 -137.02321 50 -139.00233 120 -140.01031 120 -141.01817 90 -145.02824 120 -147.04396 110 -149.0233 90 -151.03888 60 -161.02333 180 -163.00249 50 -163.03899 60 -166.99747 160 -168.00557 70 -169.01321 140 -173.02339 80 -177.01833 150 -182.02104 120 -183.01097 50 -183.02896 220 -185.02336 80 -189.01833 620 -190.02557 50 -191.03415 100 -197.02663 70 -201.01859 70 -216.00565 70 -229.0136 80 -283.99594 80 -299.99078 90 -300.99805 200 -302.00204 60 - -NAME: dehydrocostus lactone -PRECURSORMZ: 229.1233978271484 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O2 -Ontology: Guaianolides and derivatives -INCHIKEY: NETSQGRTUNRXEO-XUXIUFHCSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CCC(=C)C23 -RETENTIONTIME: -CCS: 158.7559313 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0124 60 -156.01126 100 -182.05278 70 -210.04788 120 -210.95473 320 -211.95433 50 -227.2009 1000 -228.06911 160 -228.20428 340 -228.96542 330 -229.02484 100 -229.96506 50 - -NAME: dehydrocostus lactone -PRECURSORMZ: 229.1233978271484 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O2 -Ontology: Guaianolides and derivatives -INCHIKEY: NETSQGRTUNRXEO-XUXIUFHCSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CCC(=C)C23 -RETENTIONTIME: -CCS: 158.7559313 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03313 60 -59.01241 120 -93.03318 90 -108.02032 110 -121.02819 60 -141.00026 110 -156.01128 270 -182.05278 160 -210.04791 90 -210.95474 1000 -211.95432 160 -212.93402 150 -212.95093 70 -227.20105 650 -228.06892 110 -228.20439 230 -228.96561 220 -229.02504 170 - -NAME: dehydrocostus lactone -PRECURSORMZ: 229.1233978271484 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O2 -Ontology: Guaianolides and derivatives -INCHIKEY: NETSQGRTUNRXEO-XUXIUFHCSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CCC(=C)C23 -RETENTIONTIME: -CCS: 158.7559313 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03312 90 -59.01241 130 -61.98693 50 -63.96099 90 -76.96861 80 -79.95592 90 -92.04916 190 -93.03318 170 -94.97927 70 -96.95869 60 -108.02032 220 -121.0282 90 -141.00024 70 -154.94611 60 -156.01128 260 -182.0528 60 -210.95474 1000 -211.95436 160 -212.93401 860 -212.95096 60 -213.93352 120 -214.93083 50 -229.02486 60 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.0587864 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -61.9869 90 -80.96377 280 -94.9794 80 -96.95868 120 -109.99034 60 -110.95662 310 -110.97433 1000 -149.02322 340 -169.01315 70 -181.04961 110 -267.02972 60 -299.05582 580 -300.05942 90 -306.9231 250 -311.05591 60 -321.03769 150 -325.18372 60 -351.12329 70 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.0587864 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.9869 110 -79.95591 70 -80.96375 340 -93.03316 80 -94.97945 90 -96.95868 130 -105.0332 80 -109.99039 60 -110.95667 350 -110.97438 1000 -149.0231 310 -169.01314 70 -181.04956 150 -267.02951 140 -299.0556 460 -300.05933 80 -306.92279 160 -321.03748 70 -325.1839 50 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.0587864 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98691 180 -79.95594 300 -80.96376 560 -93.03317 100 -94.97941 110 -95.9331 180 -95.95082 70 -96.95869 180 -105.03321 250 -110.95663 350 -110.97433 1000 -125.02312 70 -149.02322 170 -166.02605 150 -181.04962 120 -212.04729 50 -240.04239 90 -267.02969 160 -299.05582 130 - -NAME: butyrolactone i -PRECURSORMZ: 423.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: Fatty acid esters -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01239 330 -61.9869 1000 -63.96098 60 -78.9845 230 -80.96374 990 -82.95953 70 -83.04878 110 -89.02299 260 -92.9266 70 -94.92365 70 -94.97939 260 -96.95866 240 -98.02332 150 -116.97113 200 -119.9456 250 -146.96466 80 -146.98181 50 -160.8409 550 -162.83786 430 -230.11812 60 -255.23264 210 -281.13916 220 -283.26398 190 -311.16827 200 -325.18396 220 -337.2048 50 -339.19949 880 -339.32626 80 -340.20285 230 -341.22263 90 -367.23108 130 -423.2933 60 -423.42014 220 -424.42346 60 -425.25732 230 - -NAME: butyrolactone i -PRECURSORMZ: 423.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: Fatty acid esters -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01239 290 -61.9869 1000 -63.961 90 -78.98449 180 -79.95592 80 -80.96375 800 -82.9595 60 -83.04878 80 -89.023 230 -92.92657 60 -94.92365 70 -94.9794 250 -96.95866 380 -98.02331 130 -116.97118 80 -119.9456 140 -160.8409 410 -162.83781 320 -183.01102 70 -255.23264 100 -274.88089 60 -281.1391 150 -283.26404 160 -311.1684 160 -325.18405 180 -339.19943 650 -340.20288 170 -367.23096 90 -423.4202 60 -425.25711 90 - -NAME: butyrolactone i -PRECURSORMZ: 423.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: Fatty acid esters -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01239 240 -61.9869 1000 -63.96099 150 -78.9845 100 -79.95592 220 -80.96375 570 -89.02302 130 -94.97941 200 -96.95867 420 -98.0233 80 -160.84088 220 -162.83781 180 -183.01111 500 -197.02686 360 -198.03484 60 -339.19946 80 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -59.01241 520 -61.98693 770 -63.96101 90 -64.96885 130 -66.96464 120 -79.95592 190 -80.96375 60 -92.04913 50 -94.97943 220 -96.95868 730 -96.97519 70 -99.92437 70 -100.9322 100 -115.91937 690 -116.91972 50 -116.92715 160 -122.89287 50 -125.87183 320 -127.8689 200 -130.94287 210 -135.01086 50 -146.09625 50 -147.09961 50 -148.11195 120 -149.1152 100 -153.12726 580 -154.13065 60 -157.86185 320 -159.8589 200 -170.88634 250 -174.99136 160 -177.90208 100 -184.88541 150 -188.01056 130 -197.1174 640 -198.12076 70 -199.85008 360 -200.01054 60 -213.01137 90 -213.07782 470 -213.14886 60 -213.18521 90 -213.51294 100 -213.96298 60 -214.06987 530 -214.08006 80 -215.00926 520 -215.0735 60 -215.12804 1000 -215.16437 60 -216.00504 310 -216.13158 110 -216.85312 110 -217.01335 70 -218.87328 130 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -59.01241 650 -61.98693 960 -63.96101 200 -64.96885 210 -65.9568 120 -66.96464 230 -79.95592 360 -80.96376 80 -92.04915 90 -94.97943 270 -96.95871 810 -96.97524 80 -99.92439 160 -100.93217 110 -115.91937 1000 -116.91969 80 -116.92716 240 -122.89282 70 -125.87184 290 -127.86893 180 -130.94287 90 -134.00566 90 -138.03828 60 -140.89536 100 -142.0038 60 -142.99612 90 -146.09628 90 -147.09955 80 -148.11189 100 -149.11522 80 -153.12726 790 -154.13057 80 -157.86177 330 -159.85881 200 -170.88631 140 -174.99146 120 -177.90207 100 -184.88535 70 -188.01054 240 -197.11739 510 -198.12085 60 -199.85008 340 -200.0106 50 -213.07788 220 -214.06993 240 -215.00914 490 -215.12816 550 -216.00455 160 -216.13148 60 -217.01352 50 -218.87323 110 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 215.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C12H8O4 -Ontology: 8-methoxypsoralens -INCHIKEY: QXKHYNVANLEOEG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 146.6076205 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.0124 530 -61.98693 1000 -63.96101 320 -64.96885 220 -65.9568 250 -66.96464 230 -79.95592 530 -80.96375 90 -92.04915 80 -94.97943 260 -96.95868 840 -96.9752 70 -99.92438 350 -100.9322 100 -115.91937 930 -116.9197 80 -116.92715 260 -122.89288 60 -125.87183 220 -127.86889 120 -132.0204 90 -134.00571 100 -141.00034 60 -142.00385 90 -142.99614 160 -144.00787 160 -153.12726 140 -157.86185 220 -159.85887 130 -177.90204 80 -188.01054 70 -199.85007 180 -215.00902 140 -215.12787 50 - -NAME: sulochrin -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: YJRLSCDUYLRBIZ-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 177.6171595 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 710 -75.0072 60 -101.00371 130 -105.03315 190 -135.04401 90 -149.02321 1000 -150.0266 80 -181.04953 410 -215.02916 260 -215.03819 150 -299.05591 490 -300.05951 70 - -NAME: sulochrin -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: YJRLSCDUYLRBIZ-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 177.6171595 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01239 1000 -72.9917 50 -75.00724 150 -100.00732 60 -101.00364 320 -105.0333 370 -115.01936 60 -135.04362 60 -149.02318 660 -166.02605 150 -181.04953 290 -215.02303 200 -215.03532 480 -240.04289 60 -299.05527 280 -316.88171 80 - -NAME: sulochrin -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: YJRLSCDUYLRBIZ-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 177.6171595 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 82 -50.47495 60 -51.03033 60 -52.52409 70 -53.37948 60 -53.68128 60 -55.04697 60 -55.95779 60 -56.17528 70 -57.20978 60 -58.50224 50 -59.0124 1000 -60.4128 60 -61.19967 60 -62.02527 60 -62.68294 60 -63.04526 70 -63.40078 70 -63.499 70 -63.86862 60 -64.61086 60 -64.65779 60 -67.0934 60 -67.4965 70 -70.45858 60 -71.01232 80 -72.12364 60 -72.99172 80 -75.22445 60 -75.66606 60 -75.91969 60 -76.71495 50 -76.967 60 -77.45588 60 -80.1482 60 -80.68375 70 -81.77277 60 -82.00355 60 -87.25354 70 -90.71316 60 -90.87585 60 -91.32056 50 -91.55049 70 -91.81728 70 -96.05045 60 -98.65376 60 -98.66106 60 -100.00764 80 -101.00377 480 -105.03319 770 -109.17827 60 -109.76669 50 -111.03335 60 -114.07024 70 -117.22218 60 -119.66022 60 -121.58643 80 -122.03599 110 -124.78473 60 -126.64398 60 -128.25525 70 -137.28302 70 -138.03114 80 -150.57851 60 -154.58192 70 -164.10475 70 -166.02649 410 -185.6006 60 -187.54019 70 -198.34122 70 -200.06033 60 -216.81824 70 -220.19348 90 -220.21635 370 -220.28369 70 -227.03543 70 -231.13858 60 -236.99953 60 -243.74484 70 -271.99844 60 -309.49487 70 -315.28589 70 -339.87994 70 - -NAME: judaicin (eudesmane naphthofuran) -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: NGPDZEACIWDCKX-WUDKWMPASA-N -SMILES: O=C1OC2C(CCC3(C(=O)C=CC(O)(C)C23)C)C1C -RETENTIONTIME: -CCS: 167.0469325 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -53.4466 150 -58.3562 150 -58.93462 180 -59.87976 200 -60.11663 150 -63.97681 150 -64.10742 140 -65.06824 160 -65.85311 140 -70.41817 150 -70.7651 180 -77.44293 170 -80.9027 150 -82.41573 180 -87.76585 160 -89.47718 150 -90.46812 170 -92.68649 150 -98.14693 160 -102.29458 170 -106.53483 180 -109.1684 150 -113.47362 150 -124.60353 170 -150.08464 160 -155.63667 160 -161.27231 180 -177.92323 210 -188.24863 140 -188.96207 160 -191.15491 160 -193.31737 170 -208.84221 150 -214.85451 160 -215.33208 160 -216.2484 990 -216.26114 1000 -227.84734 160 -258.53189 190 - -NAME: judaicin (eudesmane naphthofuran) -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: NGPDZEACIWDCKX-WUDKWMPASA-N -SMILES: O=C1OC2C(CCC3(C(=O)C=CC(O)(C)C23)C)C1C -RETENTIONTIME: -CCS: 167.0469325 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -50.83152 150 -52.33685 180 -52.59386 170 -53.18177 150 -59.31633 180 -60.10289 150 -61.02818 170 -65.01505 150 -65.27842 150 -66.28905 120 -67.21633 150 -69.6969 150 -69.94248 130 -71.49443 150 -73.82806 160 -79.05201 150 -84.53867 170 -85.60094 150 -97.07829 150 -98.6348 150 -112.54332 170 -119.86765 150 -125.27718 170 -129.91278 150 -148.50702 150 -148.52057 190 -157.35831 180 -157.83961 210 -164.74641 160 -169.4586 170 -175.23055 170 -180.03043 160 -180.94275 170 -216.25323 1000 -216.2608 540 -216.26501 590 -219.54033 160 -222.21162 150 -229.28004 160 -244.59087 180 -255.05075 140 -273.25308 160 - -NAME: judaicin (eudesmane naphthofuran) -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: NGPDZEACIWDCKX-WUDKWMPASA-N -SMILES: O=C1OC2C(CCC3(C(=O)C=CC(O)(C)C23)C)C1C -RETENTIONTIME: -CCS: 167.0469325 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -50.87391 300 -51.91009 330 -52.37856 320 -54.17601 290 -54.88874 330 -55.41766 360 -56.25677 300 -57.90227 330 -58.55927 340 -60.83548 300 -61.83918 330 -62.82203 340 -64.2339 360 -73.69698 390 -83.07642 310 -84.63788 330 -86.86693 330 -89.43006 330 -89.76606 320 -90.13857 370 -98.22498 350 -102.78522 300 -106.74654 320 -109.26315 360 -130.24413 330 -135.73885 310 -135.98882 340 -142.78938 320 -143.71454 320 -146.72849 360 -148.214 340 -154.31828 360 -163.9953 500 -180.71686 370 -185.06696 340 -208.29317 390 -215.61014 350 -220.11118 1000 -252.48053 350 -260.63867 360 - -NAME: angoletin -PRECURSORMZ: 299.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: HBRYKWADRULLHU-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 185.0186936 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -167.07048 50 -180.04198 1000 -181.04543 90 -284.10535 650 -285.10883 120 -299.129 410 -300.13226 80 - -NAME: angoletin -PRECURSORMZ: 299.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: HBRYKWADRULLHU-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 185.0186936 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -152.04695 90 -179.03421 90 -180.04204 1000 -181.04536 100 -284.10559 110 - -NAME: angoletin -PRECURSORMZ: 299.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: HBRYKWADRULLHU-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 185.0186936 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -124.01546 70 -137.02336 80 -151.03914 280 -152.047 540 -165.0549 60 -177.01859 90 -178.02655 80 -179.03421 1000 -180.04228 890 -181.04555 80 -193.04994 70 - -NAME: rubiadin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: IRZTUXPRIUZXMP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C -RETENTIONTIME: -CCS: 158.3245919 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF003988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -225.05501 50 -253.05 1000 -254.05342 150 - -NAME: rubiadin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: IRZTUXPRIUZXMP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C -RETENTIONTIME: -CCS: 158.3245919 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF003989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -209.06004 110 -225.05493 290 -253.0502 1000 -254.05354 160 - -NAME: rubiadin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: IRZTUXPRIUZXMP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C -RETENTIONTIME: -CCS: 158.3245919 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF003990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -181.06487 60 -208.05209 150 -209.06017 240 -210.03133 80 -224.04712 250 -225.05495 1000 -226.05844 140 -253.05025 290 - -NAME: osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.06631 120 -310.12091 90 -403.155 1000 -404.15823 260 - -NAME: osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -255.06628 360 -267.06647 1000 -268.06985 160 -293.11838 50 -295.09756 100 -309.11349 270 -310.12051 190 -333.07703 70 -334.08472 150 -345.07681 50 -347.09268 110 -348.09982 120 -359.09293 100 -359.16537 90 -360.10028 230 -373.10825 50 -375.1604 70 -385.14484 110 -387.12399 50 -388.13132 70 -403.15506 930 -404.15872 240 - -NAME: osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -79.05394 80 -79.95599 70 -93.03332 190 -96.95881 70 -107.04896 100 -117.03337 490 -119.049 260 -123.04398 100 -132.02051 200 -133.02838 140 -159.0443 50 -185.06017 90 -197.06007 120 -209.06013 60 -211.07579 60 -223.07597 110 -225.05504 80 -237.05528 210 -238.06271 60 -239.07114 110 -241.05025 80 -249.05571 160 -251.03481 50 -254.05818 90 -255.06633 290 -267.06635 1000 -268.06985 160 -275.07123 60 -277.08685 60 -289.08664 60 -295.0972 60 -303.10257 70 -305.04532 70 -309.11353 310 -319.06091 60 -331.09778 70 -333.07681 120 -345.07666 70 -347.09225 100 -359.09296 190 -387.12427 60 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -122.0361 50 -125.02326 90 -213.09158 710 -214.095 100 -239.07103 100 -257.08188 1000 -258.0853 170 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -81.03326 220 -122.03611 190 -125.02325 180 -151.00266 110 -169.06496 60 -171.08063 130 -173.05995 170 -195.08081 80 -213.09158 1000 -214.095 150 -239.07103 130 -257.08188 420 -258.08533 70 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03322 120 -65.00192 240 -81.03326 1000 -83.01253 200 -107.01265 180 -122.03613 250 -125.02325 170 -131.04907 100 -147.08049 50 -151.00269 240 -156.05704 200 -169.06502 110 -171.08063 190 -173.05989 410 -195.08092 60 -213.09157 250 - -NAME: columbianetin -PRECURSORMZ: 245.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Angular furanocoumarins -INCHIKEY: YRAQEMCYCSSHJG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(O)(C)C -RETENTIONTIME: -CCS: 159.9021873 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -57.03316 50 -58.99317 60 -59.01239 880 -61.00881 50 -61.98692 240 -63.96103 50 -71.01241 160 -72.99165 140 -75.0073 160 -85.00883 70 -87.0074 60 -87.02441 60 -89.02295 120 -99.00737 60 -100.00739 170 -101.00378 640 -114.02308 300 -115.01944 1000 -115.9194 50 -116.9272 60 -117.03507 100 -130.01582 100 -131.01291 100 -144.04601 80 -145.02983 50 -152.1068 90 -152.91014 90 -154.94612 600 -155.9455 50 -156.01128 50 -158.93794 60 -170.11748 60 -172.95674 130 -174.99136 60 -182.16199 50 -185.88963 60 -187.04083 130 -188.02173 70 -189.0181 100 -198.9034 110 -202.03751 70 -203.034 70 -203.97229 130 -210.05856 320 -217.05162 160 -225.00708 50 -226.00693 50 -226.15239 70 -243.15981 80 -243.17906 100 -243.19608 60 -244.06291 110 -244.16325 50 -245.04501 80 -245.08157 80 - -NAME: columbianetin -PRECURSORMZ: 245.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Angular furanocoumarins -INCHIKEY: YRAQEMCYCSSHJG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(O)(C)C -RETENTIONTIME: -CCS: 159.9021873 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -58.99316 70 -59.01238 910 -61.00882 60 -61.9869 290 -63.96101 90 -71.0124 190 -72.99165 130 -75.00731 150 -85.00878 90 -87.02441 80 -89.02297 100 -100.00737 170 -100.01977 60 -101.00375 680 -106.91711 90 -114.02305 300 -115.01945 1000 -116.92719 70 -117.03509 90 -130.01607 90 -131.01277 90 -141.00031 90 -152.10678 50 -152.91019 70 -154.94612 590 -170.11745 60 -172.95676 130 -182.16205 50 -185.8896 50 -187.0407 90 -189.01816 70 -202.03749 50 -210.05861 150 - -NAME: columbianetin -PRECURSORMZ: 245.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Angular furanocoumarins -INCHIKEY: YRAQEMCYCSSHJG-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(O)(C)C -RETENTIONTIME: -CCS: 159.9021873 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -58.99315 110 -59.01238 1000 -61.98691 410 -63.96101 170 -71.01239 220 -72.99163 100 -75.00729 120 -85.00882 200 -87.02441 100 -99.92439 170 -100.00742 170 -100.01974 70 -101.00376 700 -106.91711 180 -114.02309 210 -115.01945 790 -141.00029 200 -154.94614 720 -155.94562 60 -156.89368 90 -172.95676 150 -185.8896 80 -208.9756 70 - -NAME: tephrosin -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: AQBZCCQCDWNNJQ-AUSIDOKSSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)(C)C -RETENTIONTIME: -CCS: 202.6355513 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -175.07555 1000 -176.07884 100 -335.09244 60 -349.0715 210 -350.07492 170 -364.09427 100 -365.09833 90 -379.11853 130 -380.12177 140 -411.14465 100 - -NAME: tephrosin -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: AQBZCCQCDWNNJQ-AUSIDOKSSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)(C)C -RETENTIONTIME: -CCS: 202.6355513 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.04897 180 -157.06487 60 -175.07555 1000 -176.07886 100 -203.07068 90 -321.07663 90 -322.08005 60 -335.0925 90 -349.07181 330 -350.07523 290 -363.08749 60 -364.09204 70 - -NAME: tephrosin -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: AQBZCCQCDWNNJQ-AUSIDOKSSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)(C)C -RETENTIONTIME: -CCS: 202.6355513 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -79.05396 280 -96.9588 60 -107.04897 1000 -108.05235 70 -133.02837 60 -147.00768 90 -149.02344 60 -157.06482 230 -158.06818 50 -159.04413 200 -160.05251 90 -161.02345 60 -175.07556 410 -177.01868 60 -201.05508 70 -203.07083 100 -277.08691 100 -278.09012 70 -293.08197 60 -321.07672 170 -322.08011 160 - -NAME: deferrioxamine E -PRECURSORMZ: 599.3410034179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: Macrolactams -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -82.02854 50 -98.02348 610 -136.07574 100 -153.10234 110 -155.11803 160 -163.08676 210 -179.08185 90 -181.09741 1000 -182.10094 80 -183.11308 50 -199.10817 300 -217.11891 180 - -NAME: deferrioxamine E -PRECURSORMZ: 599.3410034179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: Macrolactams -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.02849 60 -82.02853 100 -98.02348 1000 -136.07574 140 -153.10237 130 -155.11803 70 -161.07108 70 -163.08679 200 -179.08182 90 -181.09741 540 -183.1131 60 -199.10814 50 -212.81728 50 - -NAME: deferrioxamine E -PRECURSORMZ: 599.3410034179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: Macrolactams -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -70.0285 70 -72.04416 70 -82.02853 90 -98.02348 1000 -136.07578 70 -151.08669 60 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: YURQMHCZHLMHIB-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC=C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 173.0888043 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95606 70 -238.06357 230 -253.05087 130 -253.21754 70 -255.23297 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: YURQMHCZHLMHIB-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC=C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 173.0888043 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95606 250 -184.00102 170 -225.05542 80 -238.06354 540 -239.06696 90 -253.05081 290 -253.2175 60 -255.10612 90 -255.233 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: YURQMHCZHLMHIB-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC=C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 173.0888043 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.0125 100 -61.98702 100 -63.9611 120 -78.95778 60 -78.98463 70 -79.95606 1000 -80.96389 60 -96.95885 210 -108.02051 260 -154.94644 60 -161.02347 80 -184.00101 350 -197.0273 250 -208.05264 80 -209.06053 260 -217.84982 90 -221.06047 280 -224.04761 110 -225.05548 490 -226.05896 70 -237.05571 130 -238.06358 290 -253.05077 160 - -NAME: Arnicolide D -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NZESEVTYUVXOTC-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(=C)C -RETENTIONTIME: -CCS: 182.4176899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.98703 50 -83.04894 60 -85.02822 1000 -87.04388 60 -97.06464 80 -123.08047 60 -139.11183 50 -163.07573 50 -171.10185 120 -183.13837 50 -191.10712 520 -192.11049 60 -193.08636 310 -201.11269 50 -211.13359 140 -229.14432 60 -268.09576 90 -269.15488 80 -275.8981 60 -303.19669 120 -329.23465 220 -330.08887 70 -330.23773 80 -331.24963 150 -332.17429 270 -332.67584 110 -333.20746 220 - -NAME: Arnicolide D -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NZESEVTYUVXOTC-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(=C)C -RETENTIONTIME: -CCS: 182.4176899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.0125 60 -61.987 70 -79.95607 70 -83.04896 90 -85.02822 1000 -87.04386 70 -96.95883 60 -97.06465 120 -123.08041 140 -139.1118 70 -148.05205 50 -163.07567 50 -171.10182 130 -183.13841 60 -184.00092 50 -191.10706 480 -192.11046 60 -193.08636 210 -201.11266 50 -211.13356 100 -268.09589 260 -268.59744 70 -269.15506 50 -303.19681 170 -329.2338 50 -331.24973 80 -332.1745 60 -333.20758 100 - -NAME: Arnicolide D -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NZESEVTYUVXOTC-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(=C)C -RETENTIONTIME: -CCS: 182.4176899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -55.01761 90 -57.03328 70 -59.0125 100 -61.98702 150 -79.95606 400 -83.04896 130 -85.02822 1000 -87.04385 80 -94.9797 60 -95.04895 90 -96.95885 130 -97.0647 160 -121.06483 210 -123.08049 390 -135.0442 60 -135.08054 80 -148.05203 140 -162.06778 80 -176.08368 60 -184.00105 80 -191.10727 160 -197.00902 90 -204.01697 300 -204.51871 50 -242.86412 140 -303.1965 100 - -NAME: phellopterin -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: 5-methoxypsoralens -INCHIKEY: BMLZFLQMBMYVHG-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OCC=C(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: 173.491841 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -282.99518 140 -284.06903 120 -297.15295 1000 -298.15634 350 -299.02661 60 -299.1322 110 -299.1496 70 -299.20157 60 - -NAME: phellopterin -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: 5-methoxypsoralens -INCHIKEY: BMLZFLQMBMYVHG-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OCC=C(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: 173.491841 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 90 -79.95606 150 -80.96396 70 -94.97961 70 -96.9589 60 -149.00864 60 -150.98782 50 -183.01143 290 -197.02719 140 -198.03549 80 -201.01878 70 -216.00615 60 -282.99533 140 -284.06915 110 -297.15298 1000 -298.15637 360 -299.13214 90 -299.14975 70 - -NAME: phellopterin -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: 5-methoxypsoralens -INCHIKEY: BMLZFLQMBMYVHG-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OCC=C(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: 173.491841 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0125 90 -79.95605 350 -80.96396 70 -94.97964 70 -96.95889 80 -149.00854 90 -150.9879 60 -183.01151 1000 -184.01489 120 -185.00742 70 -197.02728 650 -198.03159 100 -201.01881 80 -266.96423 50 -297.15329 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -176.9931 70 -184.00099 790 -184.50365 180 -200.49995 60 -248.07996 1000 -248.5816 260 -249.07829 60 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95602 50 -176.9931 100 -184.00104 1000 -184.50279 180 -191.0089 50 -248.07999 120 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.987 60 -79.95605 600 -152.01981 60 -171.9828 110 -176.99312 130 -184.00104 1000 -184.50269 160 - -NAME: epiyangambin -PRECURSORMZ: 445.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O8 -Ontology: Furanoid lignans -INCHIKEY: HRLFUIXSXUASEX-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 211.2719911 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01247 590 -61.987 680 -78.98458 120 -83.04894 60 -89.02309 50 -94.97958 460 -96.95882 620 -141.01582 110 -153.0183 120 -153.05469 160 -160.84111 960 -162.83818 860 -175.03914 50 -181.04982 80 -205.05013 90 -207.06575 100 -211.06079 110 -219.06601 60 -225.00732 320 -249.07677 50 -283.26422 780 -284.9743 50 -325.18436 1000 -326.18771 510 -327.18091 80 -341.10306 180 -356.12637 80 -391.87326 60 -407.92676 80 -409.8822 60 -415.10382 60 -444.10617 70 -445.2424 50 -446.10306 70 - -NAME: epiyangambin -PRECURSORMZ: 445.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O8 -Ontology: Furanoid lignans -INCHIKEY: HRLFUIXSXUASEX-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 211.2719911 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01247 680 -61.987 750 -63.96107 70 -78.98459 140 -79.95602 80 -83.04893 50 -89.02309 50 -94.97958 520 -96.95882 690 -138.03113 50 -153.01833 80 -153.05469 150 -160.84113 1000 -162.83815 910 -175.03922 80 -183.01138 50 -191.03452 50 -192.04242 50 -205.05017 100 -207.06569 70 -208.97591 110 -219.02957 50 -225.00737 260 -283.26425 690 -284.9744 60 -325.18442 920 -326.07953 50 -326.18774 460 -327.18121 70 -341.10312 190 -376.84872 100 - -NAME: epiyangambin -PRECURSORMZ: 445.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O8 -Ontology: Furanoid lignans -INCHIKEY: HRLFUIXSXUASEX-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 211.2719911 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01248 750 -61.987 1000 -63.96108 170 -78.9846 120 -79.95602 290 -80.96387 50 -83.04889 50 -93.00005 90 -94.97958 670 -96.95882 910 -109.02831 50 -121.02835 60 -123.00759 100 -137.02336 150 -138.03128 90 -146.03632 80 -160.84114 970 -161.0235 80 -162.83817 840 -175.03934 80 -176.01088 70 -177.01866 80 -183.0114 580 -184.01453 80 -190.02655 90 -192.04254 60 -197.02719 630 -198.03033 110 -208.97591 330 -230.02518 60 -268.94324 100 -270.92276 100 -280.94321 70 -289.05429 80 -325.18442 180 -326.18784 90 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -59.01248 70 -61.987 270 -83.04891 110 -96.95882 70 -121.02834 60 -135.04404 130 -138.03114 100 -161.02339 110 -175.07555 140 -177.01842 110 -191.03424 70 -191.07066 70 -192.04213 710 -193.04482 70 -193.0862 60 -201.05528 60 -201.09154 230 -207.04071 60 -207.06572 330 -217.05034 90 -219.06593 310 -245.08177 110 -255.23289 290 -273.07684 50 -323.18625 100 -325.18442 300 -326.18823 60 -335.05658 70 -335.09088 50 -337.10794 150 -338.11224 190 -351.08771 90 -353.06702 130 -353.10312 90 -366.10956 80 -369.09808 190 -379.08252 90 -383.1134 50 -394.10394 80 -395.11276 90 -397.09299 500 -398.09659 80 -409.12921 170 -411.10718 90 -412.11633 250 -413.11981 50 -425.12448 70 -425.22729 110 -425.25861 120 -426.12784 140 -427.13971 1000 -428.14297 240 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 80 -59.01247 100 -61.98699 390 -78.98454 60 -79.95602 70 -83.0489 130 -94.97954 60 -96.95882 280 -107.04903 60 -109.02827 60 -117.03334 120 -119.04906 70 -121.02827 110 -123.00761 140 -133.02834 110 -135.04404 230 -136.0155 70 -137.02336 90 -138.03111 120 -146.03625 80 -149.02339 120 -153.01823 60 -157.06485 80 -161.02341 290 -163.03909 140 -164.01062 100 -165.01898 90 -173.05997 60 -175.03929 90 -175.07561 210 -177.01852 650 -177.09122 60 -187.03954 50 -189.05495 70 -191.03447 180 -191.07071 70 -192.04222 990 -193.0137 100 -193.04506 100 -201.05515 220 -201.09152 180 -203.07094 50 -207.06581 90 -213.91093 70 -217.05022 190 -218.05371 60 -219.0296 60 -219.06595 1000 -220.06938 120 -237.07661 120 -245.08168 130 -255.23279 280 -267.10141 50 -295.06119 60 -297.04047 80 -305.08188 100 -306.08588 90 -307.09708 60 -309.04053 50 -323.0914 60 -325.18423 390 -326.1879 70 -335.05624 130 -335.09171 70 -337.07172 70 -337.1077 80 -338.11206 100 -351.08774 160 -353.06656 110 -353.10297 60 -369.09778 270 -379.08237 140 -383.11371 60 -395.1127 80 -397.09271 430 -398.09625 90 -409.12891 90 -411.10809 90 -412.11514 80 -425.25769 60 -427.13934 130 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -59.01248 100 -61.98698 460 -63.9611 60 -65.00195 60 -67.01757 100 -68.99686 50 -79.95603 240 -81.03326 120 -83.04889 70 -89.03836 80 -93.03328 60 -94.97958 60 -95.01256 80 -96.95879 370 -105.03338 80 -107.04893 220 -108.02044 100 -109.02825 180 -117.03337 650 -119.04912 150 -121.02832 200 -122.03622 60 -123.00758 260 -123.04401 80 -130.04131 80 -133.0284 490 -135.00777 80 -135.04402 190 -136.01546 70 -137.02335 160 -145.02853 60 -145.06496 50 -146.03638 100 -147.0442 50 -148.01556 80 -149.02341 330 -157.06494 480 -158.03639 70 -159.04445 90 -161.02339 410 -163.00276 90 -163.03918 140 -164.01079 120 -165.01877 80 -173.06007 80 -175.03932 80 -175.07562 120 -176.01065 150 -177.01845 1000 -178.02173 90 -183.01138 220 -187.03938 80 -189.05502 60 -190.02652 50 -191.03427 100 -192.04218 150 -193.01369 50 -197.02713 220 -201.05515 480 -217.05022 80 -219.06584 560 -220.06935 60 -267.02994 60 -297.04053 50 -325.18423 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 205.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: GUAFOGOEJLSQBT-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 145.1067346 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0124 80 -61.98691 390 -94.97942 150 -119.94559 70 -121.02811 110 -125.87182 60 -140.8954 110 -143.04897 60 -157.86185 70 -161.89281 80 -162.89223 180 -163.00252 100 -166.83202 210 -190.99751 850 -203.79822 100 -204.02933 360 -205.15889 120 -207.01122 1000 -208.99051 90 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 205.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: GUAFOGOEJLSQBT-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 145.1067346 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01239 90 -61.98691 570 -79.95588 150 -80.96373 60 -94.9794 190 -121.02811 90 -125.8718 90 -140.89537 70 -143.04895 290 -157.86183 110 -160.89154 60 -161.89285 100 -162.8922 220 -163.00252 370 -166.832 310 -184.00064 70 -190.99751 890 -204.02931 350 -205.15889 130 -207.0112 1000 -208.99052 80 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 205.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: GUAFOGOEJLSQBT-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 145.1067346 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01241 140 -61.98692 940 -63.961 50 -79.95592 960 -80.96372 90 -91.0175 200 -94.97941 280 -95.01244 100 -119.01249 180 -121.02815 50 -125.87179 140 -135.00745 80 -143.04893 1000 -157.86182 180 -159.85886 60 -159.89264 80 -160.89149 110 -161.8929 150 -162.89218 340 -163.00247 930 -164.89445 50 -166.83199 330 -190.99768 280 -204.02928 120 -205.15894 70 -207.01123 400 - -NAME: fucosyltransferase V -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Hydroxyanthraquinones -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.04544 1000 -270.04889 140 -431.09818 80 - -NAME: fucosyltransferase V -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Hydroxyanthraquinones -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -225.05528 50 -269.04565 1000 -270.04901 140 - -NAME: fucosyltransferase V -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Hydroxyanthraquinones -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -181.06517 80 -197.06006 90 -210.03178 60 -225.05527 900 -226.05879 120 -240.04254 220 -241.05046 210 -269.04568 1000 -270.04904 140 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03323 110 -69.03323 100 -83.04892 50 -97.02825 80 -97.06464 240 -113.02321 130 -119.08545 80 -123.0804 60 -139.07536 130 -149.09616 70 -155.10669 100 -181.08621 50 -189.1277 270 -193.12267 60 -195.13838 290 -207.13863 50 -217.12309 50 -219.13853 700 -220.142 100 -235.1337 60 -237.14943 1000 -238.15279 150 -263.12891 130 -281.1395 90 -283.26434 230 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -57.03322 460 -69.03323 390 -79.05401 100 -83.04892 170 -95.04899 60 -97.02824 190 -97.06464 610 -109.06467 90 -111.08033 90 -113.02323 270 -119.08547 260 -123.08034 150 -135.08049 80 -139.07539 330 -147.08046 170 -149.09618 150 -153.09111 90 -155.1067 150 -165.09128 60 -171.11711 100 -181.08623 160 -187.11208 120 -189.1277 480 -190.13121 60 -193.1228 60 -195.13841 300 -207.13863 60 -217.12297 170 -219.13857 1000 -220.14218 140 -235.13377 120 -237.1494 530 -238.15277 70 -263.12885 60 -283.26428 160 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03323 920 -67.0176 120 -69.03323 1000 -71.04891 50 -79.05398 360 -81.03327 60 -83.04893 340 -95.04892 120 -97.02823 150 -97.06463 650 -107.04903 60 -107.0854 60 -109.0647 140 -111.08036 130 -113.02327 150 -119.08545 440 -121.06475 110 -121.10113 70 -123.08044 170 -125.09606 50 -133.06477 70 -135.08054 90 -139.07547 110 -147.08047 320 -149.09615 70 -171.11711 80 -181.08617 290 -187.11215 150 -189.12781 170 -217.12292 160 -219.13847 240 - -NAME: skimmin -PRECURSORMZ: 323.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O8 -Ontology: Coumarin glycosides -INCHIKEY: VPAOSFFTKWUGAD-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 179.0162916 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.02336 330 -325.18436 1000 - -NAME: skimmin -PRECURSORMZ: 323.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O8 -Ontology: Coumarin glycosides -INCHIKEY: VPAOSFFTKWUGAD-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 179.0162916 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95881 70 -161.02336 430 -183.01129 120 -197.02705 120 -198.03487 60 -325.18427 1000 - -NAME: skimmin -PRECURSORMZ: 323.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O8 -Ontology: Coumarin glycosides -INCHIKEY: VPAOSFFTKWUGAD-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(OC3OC(CO)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 179.0162916 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.95596 60 -96.95885 130 -133.02834 120 -161.02341 420 -183.01129 790 -184.01913 60 -197.02707 1000 -198.03491 120 -230.02525 50 -325.18427 140 - -NAME: 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Linear pyranocoumarins -INCHIKEY: QZUNAFWZEXJWGD-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC(C=CC3C(OC)=C2C=C1)(C)C -RETENTIONTIME: -CCS: 176.0760122 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01248 210 -61.98701 160 -78.95773 80 -79.95602 60 -80.96391 60 -94.97955 110 -96.95881 110 -110.95679 120 -137.98558 50 -160.84116 90 -185.89195 80 -207.01154 230 -212.03474 240 -243.1024 130 -257.04556 60 -273.01038 110 -285.27084 1000 -286.27335 120 -286.96899 170 -287.83151 100 -288.03366 70 - -NAME: 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Linear pyranocoumarins -INCHIKEY: QZUNAFWZEXJWGD-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC(C=CC3C(OC)=C2C=C1)(C)C -RETENTIONTIME: -CCS: 176.0760122 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -59.01249 610 -61.98701 580 -63.96109 70 -78.95773 240 -79.95602 340 -80.96391 310 -94.97957 380 -96.95884 380 -110.93907 70 -110.9568 410 -110.97451 150 -112.95258 80 -121.99055 70 -137.98557 130 -143.04915 100 -160.84109 240 -162.83823 50 -168.04468 100 -184.03992 60 -185.04758 140 -185.89197 440 -196.03983 50 -198.01924 110 -207.01161 1000 -208.01511 90 -209.04779 60 -212.03493 730 -213.03841 50 -224.03506 50 -227.07111 80 -228.07893 180 -229.05025 50 -232.92459 50 -240.03 70 -242.99951 80 -243.10248 210 -256.00732 80 -257.04556 170 -260.05652 100 -268.94327 60 -269.94315 50 -270.82889 140 -270.92276 260 -273.01035 270 -285.13156 80 -285.27075 910 -286.2735 120 -286.96939 150 -287.03836 80 -287.8316 90 -288.03311 80 - -NAME: 5,10-dimethoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Linear pyranocoumarins -INCHIKEY: QZUNAFWZEXJWGD-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=3OC(C=CC3C(OC)=C2C=C1)(C)C -RETENTIONTIME: -CCS: 176.0760122 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -59.01249 600 -61.98701 710 -63.96108 130 -64.95114 60 -78.95773 310 -79.95604 1000 -80.9639 570 -81.95184 60 -94.97955 470 -95.93325 110 -96.95883 520 -103.91898 190 -110.95681 450 -110.97449 160 -112.95259 80 -121.99065 100 -140.0495 70 -142.02873 220 -143.04916 670 -144.04451 120 -144.05229 50 -159.85918 60 -160.84108 180 -162.89258 60 -168.04459 360 -181.05243 110 -183.03177 80 -184.04008 80 -185.04761 120 -185.05988 50 -185.89194 520 -196.03976 90 -199.02293 110 -207.01157 510 -209.04767 120 -212.03508 490 -212.04715 70 -214.91391 80 -224.03502 50 -227.07104 290 -228.07863 80 -229.05035 60 -240.03004 100 -241.0377 50 -256.00729 90 -268.94354 60 -269.94351 60 -270.82913 70 -270.92276 260 -287.88895 60 - -NAME: cynaropicrin -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Guaianolides and derivatives -INCHIKEY: KHSCYOFDKADJDJ-NQLMQOPMSA-N -SMILES: O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO -RETENTIONTIME: -CCS: 181.6839837 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.0125 210 -60.97401 50 -61.98702 110 -63.9611 70 -76.95121 70 -78.96688 60 -78.98463 350 -79.95606 830 -80.96388 1000 -82.95967 50 -92.94619 50 -94.97956 790 -96.95888 250 -101.02318 190 -108.97756 90 -110.95684 160 -110.97455 300 -111.92825 60 -112.9361 540 -124.93612 50 -126.95176 390 -134.91808 290 -134.97223 110 -138.95183 60 -143.90044 100 -156.9084 120 -160.84109 140 -173.91124 100 -189.8887 120 -198.93478 250 -210.93492 60 -226.91216 130 -242.90715 60 -265.14804 70 -283.26425 50 -330.03839 60 -344.11728 60 - -NAME: cynaropicrin -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Guaianolides and derivatives -INCHIKEY: KHSCYOFDKADJDJ-NQLMQOPMSA-N -SMILES: O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO -RETENTIONTIME: -CCS: 181.6839837 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01249 170 -61.98701 110 -63.9611 120 -64.95117 60 -76.95121 80 -78.96689 70 -78.98463 330 -79.95605 940 -80.96387 1000 -94.97958 840 -96.95886 290 -101.02318 110 -108.97753 70 -110.9568 120 -110.97455 220 -111.92823 80 -112.93607 470 -126.95174 330 -134.91806 340 -134.97224 130 -143.90044 70 -156.90837 60 -157.86215 50 -160.84114 110 -198.93471 60 -210.93484 90 - -NAME: cynaropicrin -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Guaianolides and derivatives -INCHIKEY: KHSCYOFDKADJDJ-NQLMQOPMSA-N -SMILES: O=C(OC1CC(=C)C2CC(O)C(=C)C2C3OC(=O)C(=C)C13)C(=C)CO -RETENTIONTIME: -CCS: 181.6839837 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 90 -61.98701 90 -63.96111 180 -64.95118 50 -76.95121 80 -78.9669 50 -78.98463 190 -79.95605 1000 -80.96387 740 -94.97956 660 -96.95887 230 -110.95683 60 -110.97454 90 -111.92825 70 -112.9361 190 -118.94089 80 -126.95178 130 -134.91808 190 - -NAME: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -69.03323 740 -113.02322 730 -177.12766 70 -191.14337 90 -201.12785 130 -219.13852 1000 -220.14201 140 -237.14946 50 -263.12888 160 - -NAME: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03322 70 -69.03323 1000 -113.02321 320 -151.11182 60 -177.12769 100 -191.14334 120 -201.12781 180 -219.13849 630 -220.14194 90 - -NAME: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03322 90 -69.03323 1000 -151.11182 60 -175.112 60 -177.12767 80 -201.12779 130 -219.1385 100 - -NAME: candidone -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: 8-prenylated flavanones -INCHIKEY: JYESOAFLKFHYHP-SFHVURJKSA-N -SMILES: O=C1C2=C(OC)C=C(OC)C(=C2OC(C=3C=CC=CC3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 205.8047358 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.95605 130 -80.96387 100 -94.97956 70 -96.9588 1000 -110.95677 130 -110.9745 90 -118.9408 70 -138.95178 50 -182.90314 140 -200.91383 210 -216.90891 140 -218.94557 70 -238.89107 150 -351.22086 60 -353.21942 70 - -NAME: candidone -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: 8-prenylated flavanones -INCHIKEY: JYESOAFLKFHYHP-SFHVURJKSA-N -SMILES: O=C1C2=C(OC)C=C(OC)C(=C2OC(C=3C=CC=CC3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 205.8047358 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95605 140 -80.96387 100 -94.97955 50 -96.95884 1000 -110.95679 110 -110.97449 60 -118.94088 140 -182.90323 60 - -NAME: candidone -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: 8-prenylated flavanones -INCHIKEY: JYESOAFLKFHYHP-SFHVURJKSA-N -SMILES: O=C1C2=C(OC)C=C(OC)C(=C2OC(C=3C=CC=CC3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 205.8047358 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95605 220 -80.96387 140 -96.95885 1000 -110.95681 100 -118.94088 210 - -NAME: (2s,6as,12as)-6a-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6ah)-one -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: JFVKWCYZKMUTLH-GRWTVWFQSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 202.0764959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 250 -61.987 160 -78.98461 140 -79.95605 230 -80.96388 140 -94.97955 410 -96.95885 1000 -110.9745 80 -154.89447 110 -169.88165 60 -193.01357 170 -255.23288 70 -325.18442 680 -326.18774 230 -335.33209 60 -407.38876 50 -409.22598 60 -409.27777 60 -409.36868 170 -409.40457 600 -410.40829 150 - -NAME: (2s,6as,12as)-6a-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6ah)-one -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: JFVKWCYZKMUTLH-GRWTVWFQSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 202.0764959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 200 -61.987 130 -63.9611 60 -78.98461 110 -79.95604 340 -80.96387 150 -94.97955 330 -96.95885 1000 -110.97453 70 -154.89447 90 -193.01353 100 -325.18439 500 -326.18774 180 -409.40533 150 - -NAME: (2s,6as,12as)-6a-hydroxy-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6ah)-one -PRECURSORMZ: 409.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: JFVKWCYZKMUTLH-GRWTVWFQSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 202.0764959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 130 -61.98701 120 -63.96111 100 -78.98461 60 -79.95605 550 -80.96389 150 -94.97955 290 -96.95885 1000 -99.92452 50 -154.89449 50 -183.01135 180 -197.02711 290 -325.18451 70 - -NAME: (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O10 -Ontology: Phenolic glycosides -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -117.03339 70 -125.02321 160 -151.00258 60 -161.02344 50 -165.0184 70 -167.03404 110 -193.01353 240 -201.05508 60 -223.02446 70 -243.06609 50 -245.04541 260 -257.04544 70 -287.05597 1000 -288.05945 140 -299.05609 60 -317.06644 170 - -NAME: (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O10 -Ontology: Phenolic glycosides -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -65.00193 70 -81.03324 160 -83.01251 130 -93.03332 550 -97.02819 220 -107.0126 130 -117.03338 530 -121.02832 240 -123.00755 60 -123.04395 140 -125.02323 1000 -135.04395 210 -137.02325 200 -139.03894 60 -149.02339 270 -151.00262 460 -155.03404 90 -159.04422 200 -161.02345 420 -163.00273 110 -165.01839 490 -167.034 380 -173.05997 100 -177.05495 100 -193.01352 860 -194.01701 70 -201.05513 390 -203.03419 70 -205.01357 70 -214.09076 70 -215.07085 340 -219.06573 160 -223.0244 150 -243.0659 160 -245.04524 730 -246.0488 90 -257.04529 320 -259.06097 200 -271.0611 120 -287.05612 850 -288.05954 120 -299.05585 80 -317.0665 70 - -NAME: (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O10 -Ontology: Phenolic glycosides -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -65.00192 550 -69.03323 170 -77.0383 70 -79.01758 220 -81.03323 230 -83.01254 290 -93.03332 1000 -95.01262 150 -95.04897 70 -97.02823 520 -105.03338 60 -107.01263 390 -109.02833 140 -117.03339 830 -118.03662 60 -121.02831 390 -123.00761 130 -123.04403 70 -125.02323 600 -135.00769 70 -135.04399 400 -137.0233 300 -149.02345 130 -151.00256 330 -158.03648 80 -159.04424 300 -161.0235 780 -163.00276 280 -165.01842 200 -171.0443 80 -171.08083 90 -173.06007 150 -193.01358 100 -200.04738 100 -201.05531 120 -215.07069 60 -245.04523 50 -257.04535 110 - -NAME: 5,6,7-Trimethoxycoumarin -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: FOBNRKTURPWTQX-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1 -RETENTIONTIME: -CCS: 153.3052646 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 1000 -78.9846 60 -79.95604 260 -80.96386 200 -94.97954 50 -112.93609 50 -156.89384 170 -158.89211 70 -159.89285 90 -160.89166 110 -161.89302 70 -162.89249 120 -176.01059 470 -184.00105 180 -191.03432 50 -202.90266 50 -220.0009 60 -233.15453 90 -234.06416 170 -234.87206 70 -235.02547 70 -235.13435 70 -236.09544 100 - -NAME: 5,6,7-Trimethoxycoumarin -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: FOBNRKTURPWTQX-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1 -RETENTIONTIME: -CCS: 153.3052646 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 1000 -78.9846 80 -79.95604 450 -80.96385 240 -94.97953 60 -156.89386 200 -158.89214 80 -159.89282 130 -160.89166 150 -161.89307 100 -162.89243 170 -176.01059 550 -176.99306 50 -184.00095 310 -184.50262 60 -215.91324 70 -233.15442 80 - -NAME: 5,6,7-Trimethoxycoumarin -PRECURSORMZ: 235.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C12H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: FOBNRKTURPWTQX-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1 -RETENTIONTIME: -CCS: 153.3052646 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01248 1000 -61.987 60 -63.9611 90 -78.98461 90 -79.95604 910 -80.96386 260 -94.97954 90 -96.95883 50 -108.02041 120 -148.01553 70 -155.88602 70 -156.89388 250 -158.89227 90 -159.89287 160 -160.89171 180 -161.89308 110 -162.89246 200 -176.01065 250 -177.09126 60 -184.00101 160 -215.91325 90 -216.91005 60 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -152.01045 470 -165.01837 60 -238.0634 160 -253.08707 270 -256.07413 100 -271.09781 1000 -272.10107 160 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -124.01543 160 -139.03894 70 -152.01042 1000 -153.01381 60 -165.01834 90 -173.05991 80 -210.06812 110 -238.06335 310 -253.08704 210 -256.07422 60 -271.09775 300 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -65.00194 100 -97.02821 60 -124.01544 1000 -125.01877 60 -152.01053 860 -153.01382 50 -165.01846 60 -173.06001 60 -209.06024 50 -210.06818 210 -238.06343 100 - -NAME: osmanthuside H -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 1000 -71.0125 680 -73.02814 140 -79.95602 120 -80.96385 80 -85.02815 50 -89.02308 1000 -94.97953 80 -96.95879 100 -99.00745 290 -101.02312 470 -113.02316 210 -119.03374 160 -119.04903 220 -131.03381 120 -149.04449 170 -191.0553 170 -297.1528 60 - -NAME: osmanthuside H -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 1000 -71.01249 640 -73.02813 180 -79.95601 160 -80.96384 100 -85.02817 70 -89.02307 530 -94.97952 80 -96.9588 100 -99.00745 340 -101.02312 270 -113.02319 120 -119.03372 50 -119.04902 240 -297.15295 50 - -NAME: osmanthuside H -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 1000 -71.0125 520 -73.02813 230 -79.95602 270 -80.96385 140 -85.02818 90 -89.02307 110 -94.97952 70 -96.95881 120 -99.00745 200 -101.02312 80 -119.04903 240 - -NAME: gmelinol -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Furanoid lignans -INCHIKEY: MEIWPHMJWJAVIY-UHFFFAOYSA-N -SMILES: OC12COC(C3=CC=C(OC)C(OC)=C3)C2COC1C4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 220.9583214 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -59.01246 1000 -61.98698 520 -63.96107 110 -71.01249 70 -71.04887 60 -73.02814 70 -78.98457 330 -79.95601 70 -83.0489 160 -87.04382 50 -89.02307 80 -94.97952 570 -96.95878 500 -121.02823 80 -123.00757 190 -123.04391 220 -136.05185 70 -138.03111 130 -156.89394 60 -159.89285 70 -160.89168 80 -161.89307 60 -162.89241 130 -177.01846 80 -177.05479 140 -179.0341 100 -181.04974 60 -193.08618 160 -194.05763 330 -209.04501 160 -228.96574 130 -239.00163 50 -257.01257 80 -260.87332 130 -283.26413 70 -284.97433 430 -285.9743 90 -299.02328 100 -325.18433 60 -381.33759 60 -399.34933 150 -400.35202 60 -403.19507 300 - -NAME: gmelinol -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Furanoid lignans -INCHIKEY: MEIWPHMJWJAVIY-UHFFFAOYSA-N -SMILES: OC12COC(C3=CC=C(OC)C(OC)=C3)C2COC1C4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 220.9583214 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -57.0332 60 -59.01247 1000 -61.98699 580 -63.96107 210 -71.0125 90 -71.04887 80 -73.02814 60 -78.98456 380 -79.95602 130 -81.03323 60 -83.0489 170 -89.02306 70 -94.97952 630 -96.95879 560 -108.02039 70 -115.9195 70 -121.02827 90 -123.00758 270 -123.04391 260 -133.02835 50 -136.05185 90 -138.0311 110 -156.89391 80 -158.89211 60 -159.89284 100 -160.89166 110 -161.02338 60 -161.89304 80 -162.03145 60 -162.89241 210 -177.01843 60 -177.05478 110 -179.0341 200 -194.05763 170 -209.04507 80 -228.96579 130 -239.00156 60 -260.87338 120 -283.26413 50 -284.97443 430 -285.97443 90 -289.05423 100 -325.18466 50 -403.19598 180 - -NAME: gmelinol -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Furanoid lignans -INCHIKEY: MEIWPHMJWJAVIY-UHFFFAOYSA-N -SMILES: OC12COC(C3=CC=C(OC)C(OC)=C3)C2COC1C4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 220.9583214 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -57.0332 90 -59.01246 1000 -61.98698 870 -63.96107 620 -67.01757 90 -69.0332 60 -71.0125 100 -71.04887 90 -78.98457 370 -79.95599 370 -80.96384 60 -81.03324 160 -83.04889 160 -94.97951 840 -95.0125 70 -96.95879 850 -99.9245 80 -108.02038 270 -109.02827 70 -111.00751 80 -115.91952 90 -116.9273 70 -118.94083 170 -121.02826 280 -123.0076 240 -123.04394 190 -125.02319 60 -133.02834 90 -134.03621 60 -147.04402 90 -156.89386 120 -158.89204 80 -159.89276 130 -160.89163 150 -161.02344 120 -161.89297 130 -162.03134 160 -162.8924 280 -163.03954 60 -164.89456 50 -179.03407 200 -183.01125 110 -197.02704 110 -210.95511 240 -211.95454 50 -212.93436 60 -268.94312 260 -269.94272 50 -275.03851 60 -284.97443 160 -289.05408 410 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01245 70 -78.98455 50 -79.956 100 -80.96384 380 -94.97953 120 -96.9588 520 -103.05402 660 -104.05737 50 -105.06968 740 -106.07307 60 -110.95676 890 -112.93598 130 -112.95255 60 -115.05409 270 -118.04119 220 -119.04901 240 -131.04907 960 -132.05244 80 -133.06471 1000 -134.06807 90 -147.04402 520 -149.05972 120 -156.89384 50 -156.90816 60 -158.892 100 -159.89278 140 -160.89168 90 -166.02614 140 -177.05478 160 -178.06311 100 -183.06548 90 -222.0528 130 -223.0278 50 -237.07664 590 -238.07999 80 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -79.95597 140 -80.96383 310 -94.97955 110 -96.95881 480 -103.05399 430 -105.06968 630 -110.95676 1000 -112.93609 70 -115.05415 150 -118.04127 170 -119.04907 150 -131.04898 370 -133.06471 280 -134.03612 50 -147.04408 300 -158.89197 70 -159.89284 120 -177.05489 80 -216.79971 90 -216.81003 60 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -78.98454 70 -79.956 220 -80.9638 180 -94.97955 110 -95.93321 140 -96.95882 580 -103.05402 120 -105.06969 190 -110.95673 1000 -119.049 110 -134.03613 140 -147.04414 60 -158.8922 80 -159.8929 100 -160.89178 50 -162.03123 120 - -NAME: Methyl 3,4,5-trimethoxycinnamate -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: KLXHCGFNNUQTEY-AATRIKPKSA-N -SMILES: O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 177.5303091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.956 110 -80.96381 1000 -96.95876 70 -110.95673 400 -112.93597 60 -170.88942 70 -186.9554 430 - -NAME: Methyl 3,4,5-trimethoxycinnamate -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: KLXHCGFNNUQTEY-AATRIKPKSA-N -SMILES: O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 177.5303091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98456 60 -79.956 230 -80.96382 1000 -96.95878 100 -110.95675 280 -112.93602 60 -170.88943 80 -186.95541 110 - -NAME: Methyl 3,4,5-trimethoxycinnamate -PRECURSORMZ: 251.09249877929693 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: KLXHCGFNNUQTEY-AATRIKPKSA-N -SMILES: O=C(OC)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 177.5303091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.96106 90 -78.98455 130 -79.956 640 -80.96382 1000 -96.95879 180 -110.95676 150 -112.93599 50 -156.8938 60 -170.88945 100 - -NAME: isoferulic acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: QURCVMIEKCOAJU-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(O)=C1 -RETENTIONTIME: -CCS: 141.2624557 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.03613 1000 -135.03943 80 -137.02322 80 -178.02631 450 -193.04996 60 - -NAME: isoferulic acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: QURCVMIEKCOAJU-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(O)=C1 -RETENTIONTIME: -CCS: 141.2624557 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.03615 1000 -135.03944 80 -137.02322 80 -178.02628 190 - -NAME: isoferulic acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: QURCVMIEKCOAJU-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(O)=C1 -RETENTIONTIME: -CCS: 141.2624557 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.04119 70 -133.02837 240 -134.03619 1000 -135.03951 80 - -NAME: HERALENOL -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: FOINLJRVEBYARJ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC(O)C(O)(C)C -RETENTIONTIME: -CCS: 172.2345408 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 190 -177.01831 440 -284.9744 1000 -285.00198 70 -285.97437 220 -286.97067 90 - -NAME: HERALENOL -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: FOINLJRVEBYARJ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC(O)C(O)(C)C -RETENTIONTIME: -CCS: 172.2345408 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 270 -61.98698 60 -176.01057 100 -177.01833 600 -268.94315 290 -269.94247 60 -284.9744 1000 -285.00192 90 -285.9744 220 -286.97055 90 - -NAME: HERALENOL -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: FOINLJRVEBYARJ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC(O)C(O)(C)C -RETENTIONTIME: -CCS: 172.2345408 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 300 -61.98698 90 -63.96105 60 -79.95599 90 -89.03834 50 -109.02821 50 -133.02835 210 -150.98776 80 -152.96703 60 -176.01057 80 -177.01833 490 -210.95497 170 -266.96396 170 -268.94312 1000 -269.94287 210 -270.92249 70 -270.94049 90 -284.97443 170 -285.90933 60 - -NAME: gamma-sitosterol -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01244 1000 -61.98696 390 -63.96105 50 -71.04887 90 -73.02814 80 -78.98457 140 -83.04888 170 -85.02814 120 -87.0438 70 -94.97954 310 -96.95877 180 -115.91949 70 -116.9273 60 -156.89395 60 -255.23293 100 -311.1691 160 -331.22803 110 -335.33255 100 -336.33603 180 -345.24435 150 -369.28046 50 -375.25476 60 -376.25839 50 -379.32257 50 -380.32608 110 -395.35391 70 -411.38528 70 -412.32895 70 -412.38837 90 -413.20065 80 -413.27112 140 -413.30634 110 -413.33981 60 -413.36517 130 -415.28745 170 -415.32327 420 - -NAME: gamma-sitosterol -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03319 90 -59.01244 1000 -61.98696 460 -63.96104 100 -69.03322 70 -71.04887 150 -73.02813 90 -78.98455 140 -79.95597 100 -81.03321 60 -83.04887 190 -85.02814 180 -87.04378 60 -94.97953 350 -96.95876 360 -97.06458 50 -109.06464 60 -115.91949 90 -116.92728 70 -156.89388 100 -255.23283 80 -311.1687 180 -317.21225 50 -331.22791 100 -335.332 60 -336.33539 120 -345.24365 150 -413.20071 70 -413.26971 60 -413.30563 60 -415.28619 50 -415.32162 290 - -NAME: gamma-sitosterol -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.0332 150 -59.01244 1000 -61.98697 730 -63.96105 250 -69.03323 110 -71.01246 60 -71.04887 190 -73.02814 90 -78.98456 130 -79.95599 410 -80.96379 50 -81.03323 160 -83.04888 200 -85.02814 150 -94.97954 480 -95.0489 60 -96.95876 750 -97.06459 60 -98.95461 60 -99.9245 120 -107.04893 50 -109.06463 90 -115.91949 140 -116.9273 110 -129.8692 50 -156.89388 160 -183.01134 190 -184.00089 70 -197.02707 140 -311.16937 50 - -NAME: syringaresinol -PRECURSORMZ: 417.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: Furanoid lignans -INCHIKEY: KOWMJRJXZMEZLD-VGBAVMOLSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 203.1293677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 1000 -152.04688 60 -166.02612 450 -181.04971 860 -182.0531 70 -255.23274 50 -387.10852 280 -388.11182 60 -402.13181 60 -417.21051 230 -418.21393 50 - -NAME: syringaresinol -PRECURSORMZ: 417.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: Furanoid lignans -INCHIKEY: KOWMJRJXZMEZLD-VGBAVMOLSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 203.1293677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 1000 -137.02324 160 -151.00256 100 -166.02612 720 -181.04971 420 -289.05399 80 -387.10837 210 -417.21063 130 - -NAME: syringaresinol -PRECURSORMZ: 417.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: Furanoid lignans -INCHIKEY: KOWMJRJXZMEZLD-VGBAVMOLSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 203.1293677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -94.97955 50 -109.02823 110 -123.00756 120 -124.01539 60 -137.02327 230 -151.00262 600 -152.01134 70 -166.02618 520 -177.01837 70 -181.04971 60 -289.05414 280 - -NAME: 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: RNWHJFUXZQBBLK-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 191.8965341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -275.23776 70 -319.22763 1000 -320.23099 210 - -NAME: 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: RNWHJFUXZQBBLK-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 191.8965341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -233.19075 90 -275.23792 260 -276.24118 50 -301.21729 70 -319.22763 1000 -320.23105 210 - -NAME: 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: RNWHJFUXZQBBLK-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 191.8965341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -79.95596 220 -94.97955 330 -95.0489 250 -96.95873 720 -107.04894 680 -118.94093 150 -120.0569 110 -121.06469 1000 -123.08041 120 -133.06465 90 -149.09613 380 -161.09619 550 -163.11194 80 -173.09637 260 -189.12775 60 -205.15923 150 -233.1908 460 -259.2067 450 -273.22253 90 -275.23795 430 -319.22748 350 - -NAME: aloesin -PRECURSORMZ: 393.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: Phenolic glycosides -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -203.07083 60 -231.06592 210 -245.08174 330 -273.07684 1000 -274.08032 150 -303.08749 70 -393.11914 50 - -NAME: aloesin -PRECURSORMZ: 393.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: Phenolic glycosides -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -161.05975 50 -189.05498 80 -202.06299 250 -203.07088 450 -231.06593 400 -232.0695 50 -243.06607 60 -245.08171 1000 -246.08528 140 -255.06619 70 -273.07681 530 -274.08026 80 -285.07675 60 - -NAME: aloesin -PRECURSORMZ: 393.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: Phenolic glycosides -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -119.04907 60 -133.06473 50 -147.04408 50 -159.04405 70 -159.08058 80 -161.05978 230 -171.04431 70 -173.05988 210 -188.04727 70 -189.05525 70 -201.05515 280 -202.06302 1000 -203.07095 830 -204.0743 90 -213.05525 80 -231.0661 60 -245.08171 310 - -NAME: inermin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Pterocarpans -INCHIKEY: HUKSJTUUSUGIDC-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 -RETENTIONTIME: -CCS: 170.3073366 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -253.05037 50 -254.05801 130 -255.06612 140 -281.04532 70 -281.2485 50 -282.04883 80 -283.06158 90 -283.26395 1000 -284.2674 190 - -NAME: inermin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Pterocarpans -INCHIKEY: HUKSJTUUSUGIDC-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 -RETENTIONTIME: -CCS: 170.3073366 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -109.02827 100 -133.02829 80 -145.02837 60 -209.06015 60 -211.07587 70 -213.05524 60 -240.04251 80 -253.05035 220 -254.0574 350 -255.06644 160 -281.04556 70 -282.04871 80 -283.13727 60 -283.26407 1000 -284.26749 190 - -NAME: inermin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Pterocarpans -INCHIKEY: HUKSJTUUSUGIDC-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 -RETENTIONTIME: -CCS: 170.3073366 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -65.00189 140 -65.0383 270 -67.01756 90 -89.03835 230 -91.01759 470 -93.03329 120 -108.02043 340 -109.02824 660 -117.03338 260 -121.02824 370 -123.04387 70 -132.02049 250 -133.02832 1000 -135.0076 300 -141.06987 220 -143.04919 150 -145.0284 250 -165.07004 80 -167.04942 290 -169.06505 170 -171.04433 110 -172.05208 60 -180.05745 110 -181.06517 130 -183.0114 220 -183.04443 180 -184.05206 50 -185.06015 510 -195.04456 530 -196.052 320 -197.0269 520 -197.05988 180 -198.03166 190 -208.05237 260 -209.06049 790 -210.06682 190 -211.03943 630 -212.04652 100 -213.0551 130 -219.96861 80 -223.03961 280 -224.04576 280 -225.0547 490 -226.05956 100 -237.05519 100 -239.03462 310 -240.04213 240 -251.03476 70 -252.03998 80 -253.01418 110 -253.05037 910 -254.05505 770 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -125.02325 140 -169.01331 1000 -170.01668 60 -193.01344 60 -211.02415 120 -221.04495 200 -271.04608 180 -295.0459 80 -313.05667 300 -465.06732 130 -483.07797 80 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -123.00755 50 -125.02316 440 -151.00267 60 -168.00557 70 -169.01337 1000 -170.01665 60 -211.0242 190 -221.04506 70 -271.04608 120 -313.05676 110 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.0126 140 -123.00754 100 -124.0154 120 -125.02322 1000 -168.00545 60 -169.01328 280 -211.02438 80 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Pterocarpans -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -253.05043 90 -268.07413 250 -283.26401 1000 -284.26746 190 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Pterocarpans -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -225.05533 100 -253.05054 620 -254.05389 90 -268.03818 60 -268.07404 320 -269.07742 50 -283.13727 70 -283.26419 1000 -284.26761 190 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: Pterocarpans -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 60 -80.96383 90 -93.00027 60 -183.01137 60 -183.04443 150 -197.02721 100 -197.06017 50 -209.06032 140 -211.03957 60 -225.0553 1000 -226.05875 140 -253.05057 500 -254.05392 80 - -NAME: Luvangetin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Linear pyranocoumarins -INCHIKEY: XYPWCJWXFYYGPA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 162.6223916 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -219.84509 60 -242.05824 100 -255.23293 1000 -256.2363 270 - -NAME: Luvangetin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Linear pyranocoumarins -INCHIKEY: XYPWCJWXFYYGPA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 162.6223916 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95597 50 -94.97955 70 -184.00096 60 -219.84508 160 -221.84193 70 -241.05031 60 -242.05823 170 -255.23286 1000 -256.23624 280 - -NAME: Luvangetin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Linear pyranocoumarins -INCHIKEY: XYPWCJWXFYYGPA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 162.6223916 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -61.987 190 -63.96107 90 -79.93822 60 -79.95602 1000 -80.96387 420 -94.9795 730 -96.95882 120 -106.97961 70 -162.89241 100 -171.04439 110 -184.00105 290 -184.50246 60 -184.87572 200 -185.06029 80 -197.02719 280 -199.03938 120 -202.88654 110 -213.05502 70 -214.06282 60 -219.84512 850 -219.88441 60 -221.84209 440 -241.0502 320 - -NAME: [8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular pyranocoumarins -INCHIKEY: UHWIZIJICYWABA-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C=C(C)C)C32 -RETENTIONTIME: -CCS: 206.3068233 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 70 -61.98698 300 -78.9846 50 -79.95605 340 -80.96386 1000 -83.0489 50 -89.02309 90 -94.97951 790 -96.95879 270 -115.07518 70 -171.10173 60 -221.08484 110 -255.23297 250 -325.18417 130 -339.19977 120 -386.95575 90 -406.96173 700 -425.25803 120 -426.96777 190 - -NAME: [8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular pyranocoumarins -INCHIKEY: UHWIZIJICYWABA-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C=C(C)C)C32 -RETENTIONTIME: -CCS: 206.3068233 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 60 -61.98698 250 -79.95602 780 -80.96384 1000 -89.02312 50 -94.97952 600 -96.9588 340 -115.07523 50 -221.08493 50 -255.23299 160 -325.1842 100 -339.20007 90 -386.95557 70 -406.96164 150 - -NAME: [8,8-dimethyl-9-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 3-methylbut-2-enoate -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular pyranocoumarins -INCHIKEY: UHWIZIJICYWABA-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C=C(C)C)C32 -RETENTIONTIME: -CCS: 206.3068233 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98698 220 -79.95603 1000 -80.96384 830 -94.97951 460 -96.9588 320 -183.01134 90 -197.02713 60 - -NAME: pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -391.15454 50 -419.14929 1000 -420.15277 260 - -NAME: pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -135.04382 60 -149.02313 80 -241.12299 90 -267.06601 200 -311.12814 50 -363.08719 60 -363.15939 60 -364.09378 50 -375.08679 90 -376.09372 80 -391.1546 340 -392.15808 80 -404.12564 50 -419.14938 1000 -420.15302 250 - -NAME: pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 88 -59.01243 180 -79.05389 170 -93.03323 460 -107.04887 370 -109.0281 420 -109.06458 60 -121.02815 560 -123.04383 210 -131.0489 120 -133.02814 1000 -133.06453 160 -135.04382 680 -139.03876 200 -145.02824 140 -148.0153 330 -149.02333 460 -150.0312 90 -157.06477 80 -159.04402 90 -172.05202 140 -173.02344 60 -173.05978 100 -175.03911 80 -185.05984 270 -186.06757 70 -197.05995 430 -199.03899 60 -199.0755 70 -201.01842 60 -209.0601 130 -211.03941 70 -211.07555 130 -213.05482 60 -223.07573 200 -225.05504 220 -225.09135 130 -227.03395 140 -227.07065 50 -229.04993 70 -235.07562 70 -237.05505 210 -238.06264 50 -239.03426 140 -239.07098 130 -239.10735 70 -241.05016 140 -241.12297 90 -249.05493 210 -249.09157 90 -251.07086 120 -253.05013 80 -255.0656 190 -261.09146 50 -263.07108 90 -265.05045 100 -265.08655 60 -267.0658 780 -268.0697 60 -275.07065 130 -277.08636 200 -279.06573 110 -287.07071 60 -289.08658 90 -291.06573 110 -291.10248 100 -293.0451 50 -293.08115 110 -295.09662 50 -301.08627 70 -303.06552 100 -303.10199 90 -305.08139 160 -307.09738 80 -309.11288 140 -315.06589 60 -317.08136 140 -319.09668 270 -321.07596 80 -331.09671 130 -333.07605 180 -335.09216 100 -347.09155 340 -347.12784 60 -363.08701 120 -375.08664 500 -375.12277 120 -376.09045 110 -403.11792 90 - -NAME: Aphidicolin -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Aphidicolane and stemodane diterpenoids -INCHIKEY: NOFOAYPPHIUXJR-APNQCZIXSA-N -SMILES: OCC1(O)CCC23CC1CC3CCC4C(C)(CO)C(O)CCC42C -RETENTIONTIME: -CCS: 187.2183395 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -88.03908 70 -94.97954 70 -96.95882 470 -114.01849 100 -127.02636 220 -128.03423 60 -193.12265 80 -205.12291 80 -209.1178 190 -216.90906 100 -223.13367 230 -255.23303 180 -292.15567 350 -293.15921 70 -335.22311 190 -336.22659 120 -337.20538 200 -337.23846 220 -339.19995 1000 - -NAME: Aphidicolin -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Aphidicolane and stemodane diterpenoids -INCHIKEY: NOFOAYPPHIUXJR-APNQCZIXSA-N -SMILES: OCC1(O)CCC23CC1CC3CCC4C(C)(CO)C(O)CCC42C -RETENTIONTIME: -CCS: 187.2183395 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01248 60 -88.03909 100 -94.97954 90 -96.95882 860 -114.01852 80 -119.08541 50 -127.02634 210 -183.01135 200 -205.12289 60 -209.1178 130 -223.13368 110 -255.23305 130 -335.22299 170 -336.22638 110 -337.20532 130 -337.23898 100 -339.19995 1000 - -NAME: Aphidicolin -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Aphidicolane and stemodane diterpenoids -INCHIKEY: NOFOAYPPHIUXJR-APNQCZIXSA-N -SMILES: OCC1(O)CCC23CC1CC3CCC4C(C)(CO)C(O)CCC42C -RETENTIONTIME: -CCS: 187.2183395 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 50 -79.95603 130 -88.03908 80 -94.97955 80 -96.95882 1000 -127.02638 70 -183.01134 810 -197.02721 260 -339.19992 70 - -NAME: reynosin -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-PFFFPCNUSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.0332 50 -64.95113 190 -79.95601 220 -80.96384 80 -90.98461 80 -92.98251 210 -96.95879 150 -108.92332 70 -109.06461 60 -110.97448 60 -126.95168 120 -176.99303 60 -184.00096 790 -184.50377 210 -247.83878 80 -248.07983 1000 -248.58134 260 -249.07809 70 - -NAME: reynosin -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-PFFFPCNUSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -64.95113 110 -79.956 200 -80.96382 60 -92.98251 90 -96.95876 90 -126.95178 60 -176.99303 100 -184.0009 1000 -184.50282 170 -248.07991 120 - -NAME: reynosin -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: FKBUODICGDOIGB-PFFFPCNUSA-N -SMILES: O=C1OC2C(C1=C)CCC3(C)C(O)CCC(=C)C23 -RETENTIONTIME: -CCS: 162.2826831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.0332 60 -63.94329 50 -63.96106 80 -64.95113 190 -79.95601 980 -80.96383 160 -90.98462 60 -95.91547 70 -96.95881 190 -110.97444 60 -152.01967 50 -171.98259 110 -176.99303 140 -184.0009 1000 -184.50255 160 -185.89191 110 - -NAME: salicin -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -78.96682 60 -79.95601 70 -80.96369 50 -111.92818 60 -121.02832 220 -123.04397 950 -124.04731 70 -143.90034 90 -283.26422 1000 -284.26764 340 - -NAME: salicin -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -78.9668 100 -79.95602 170 -80.9636 80 -93.03329 120 -111.92819 100 -113.92399 60 -121.02832 690 -122.03168 50 -123.04397 1000 -124.0473 70 -143.90033 100 -283.26428 440 -284.26767 160 - -NAME: salicin -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -78.96681 100 -79.95602 290 -80.96359 60 -93.0333 470 -111.92817 100 -113.924 50 -121.0283 1000 -122.03164 70 -123.04395 290 - -NAME: 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: PEWFWDOPJISUOK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC(O)C(O)(C)C)C2C=C1 -RETENTIONTIME: -CCS: 178.8681408 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01245 110 -64.95113 150 -66.94695 60 -76.95114 50 -78.95768 80 -78.98457 160 -79.956 860 -80.96382 1000 -81.95179 110 -82.95961 110 -94.97952 110 -95.91547 80 -96.9588 270 -108.92329 60 -110.939 90 -110.95673 130 -112.93584 210 -112.95254 50 -114.93184 70 -126.95171 50 -143.90033 730 -144.89989 90 -144.90819 380 -145.89618 560 -146.90399 300 -177.01837 50 -202.99802 110 -203.03429 130 -204.92982 60 -284.97437 240 -285.07678 80 -285.97443 50 -301.14786 820 -302.15106 310 -303.08875 60 -303.12665 110 -303.14426 60 -303.16315 220 - -NAME: 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: PEWFWDOPJISUOK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC(O)C(O)(C)C)C2C=C1 -RETENTIONTIME: -CCS: 178.8681408 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01245 90 -64.9511 90 -76.95115 50 -78.9577 60 -78.98458 110 -79.95601 1000 -80.96383 820 -81.9518 130 -82.95961 100 -94.97951 70 -95.91546 70 -96.95879 180 -110.95672 90 -112.93584 100 -143.90034 340 -144.90825 90 -145.89621 260 -146.90401 70 -202.99805 70 -284.97437 100 -301.14789 270 -302.15109 110 -303.1637 120 - -NAME: 4-(2,3-Dihydroxy-3-methylbutoxy)furo(3,2-g)chromen-7-one -PRECURSORMZ: 303.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O6 -Ontology: Psoralens -INCHIKEY: PEWFWDOPJISUOK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC(O)C(O)(C)C)C2C=C1 -RETENTIONTIME: -CCS: 178.8681408 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -64.95113 60 -78.98458 60 -79.956 1000 -80.96381 400 -81.95179 120 -96.95879 90 - -NAME: sclareol -PRECURSORMZ: 307.2642517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O2 -Ontology: Diterpenoids -INCHIKEY: XVULBTBTFGYVRC-UHFFFAOYSA-N -SMILES: OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 185.4317173 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98699 50 -79.95602 280 -80.96384 770 -94.97951 110 -96.95882 910 -110.97449 60 -172.95744 80 -186.95558 130 -186.97301 50 -188.93524 120 -188.95241 430 -199.16971 350 -247.83884 70 -305.21585 70 -306.13803 60 -306.21912 130 -307.15912 60 -307.19498 1000 -308.19818 170 -308.95129 110 -309.15323 210 -309.17407 890 - -NAME: sclareol -PRECURSORMZ: 307.2642517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O2 -Ontology: Diterpenoids -INCHIKEY: XVULBTBTFGYVRC-UHFFFAOYSA-N -SMILES: OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 185.4317173 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95603 320 -80.96384 440 -94.97952 60 -96.95881 1000 -188.95247 160 -199.16972 150 -307.19501 210 -309.15314 90 -309.17413 220 - -NAME: sclareol -PRECURSORMZ: 307.2642517089844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O2 -Ontology: Diterpenoids -INCHIKEY: XVULBTBTFGYVRC-UHFFFAOYSA-N -SMILES: OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 185.4317173 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95602 470 -80.96384 340 -96.95881 1000 -106.97956 70 - -NAME: Arbutin -PRECURSORMZ: 271.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O7 -Ontology: Phenolic glycosides -INCHIKEY: BJRNKVDFDLYUGJ-RMPHRYRLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 160.2631335 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -71.01247 70 -108.02042 1000 -109.0238 60 -109.02819 160 - -NAME: Arbutin -PRECURSORMZ: 271.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O7 -Ontology: Phenolic glycosides -INCHIKEY: BJRNKVDFDLYUGJ-RMPHRYRLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 160.2631335 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02043 1000 -109.02378 60 -109.02819 100 - -NAME: Arbutin -PRECURSORMZ: 271.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O7 -Ontology: Phenolic glycosides -INCHIKEY: BJRNKVDFDLYUGJ-RMPHRYRLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 160.2631335 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02039 1000 -109.02377 60 -109.02822 60 - -NAME: 2,3',4,6-Tetrahydroxybenzophenone -PRECURSORMZ: 245.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O5 -Ontology: Benzophenones -INCHIKEY: QWRYPHZJTWQLFX-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=C(O)C1)C=2C(O)=CC(O)=CC2O -RETENTIONTIME: -CCS: 153.0459118 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -65.00192 60 -83.0125 80 -107.01258 120 -135.04407 80 -151.00267 530 -157.06491 60 -159.04417 320 -161.02344 270 -177.05484 110 -201.05505 380 -245.04529 1000 -246.04863 140 - -NAME: 2,3',4,6-Tetrahydroxybenzophenone -PRECURSORMZ: 245.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O5 -Ontology: Benzophenones -INCHIKEY: QWRYPHZJTWQLFX-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=C(O)C1)C=2C(O)=CC(O)=CC2O -RETENTIONTIME: -CCS: 153.0459118 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02266 110 -65.00191 310 -83.01254 270 -107.0126 530 -117.03336 190 -125.0232 70 -131.04909 100 -135.04396 290 -151.00267 1000 -152.00603 70 -157.06491 90 -159.04416 620 -160.04765 60 -161.02342 600 -162.02682 50 -177.05487 180 -201.0551 350 -227.03444 70 -245.04533 380 - -NAME: 2,3',4,6-Tetrahydroxybenzophenone -PRECURSORMZ: 245.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C13H10O5 -Ontology: Benzophenones -INCHIKEY: QWRYPHZJTWQLFX-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=C(O)C1)C=2C(O)=CC(O)=CC2O -RETENTIONTIME: -CCS: 153.0459118 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -63.02264 320 -65.00191 1000 -83.0125 530 -93.0333 130 -107.01263 610 -117.03339 500 -131.04907 80 -135.04404 420 -151.00261 380 -158.03627 80 -159.04424 320 -161.02345 620 -162.02675 50 - -NAME: Rutarin -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Coumarin glycosides -INCHIKEY: JWWFVRMFYKPZNE-VVIWCBLHSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C4OC(CC4=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 197.5847973 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 70 -243.06606 80 -261.07672 1000 -262.08014 140 - -NAME: Rutarin -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Coumarin glycosides -INCHIKEY: JWWFVRMFYKPZNE-VVIWCBLHSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C4OC(CC4=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 197.5847973 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 110 -203.0343 120 -243.06602 390 -244.06952 50 -261.07669 1000 -262.08011 140 - -NAME: Rutarin -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Coumarin glycosides -INCHIKEY: JWWFVRMFYKPZNE-VVIWCBLHSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C4OC(CC4=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: 197.5847973 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 220 -71.01249 70 -147.04414 50 -161.02353 50 -190.02652 80 -201.01862 140 -203.03435 670 -204.03767 70 -215.07085 60 -227.03447 490 -228.03847 70 -243.06604 1000 -244.06929 140 -261.07687 180 - -NAME: Samidin -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: FNVCLGWRMXTDSM-WOJBJXKFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.2230384 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01247 550 -61.987 1000 -63.96108 170 -78.98458 300 -79.95602 90 -80.96386 120 -92.9267 70 -94.97953 180 -96.95884 490 -110.95677 220 -110.97449 190 -141.01579 730 -176.89978 50 -186.9556 180 -200.94446 110 -220.91689 50 -265.14801 120 -283.2644 90 -284.97458 80 -325.18436 840 -326.18762 370 -327.18161 60 -337.34778 60 -383.35349 80 -384.88474 50 - -NAME: Samidin -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: FNVCLGWRMXTDSM-WOJBJXKFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.2230384 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 800 -61.987 1000 -63.96109 230 -78.98459 280 -79.95602 130 -80.96386 180 -92.92672 60 -94.97953 210 -96.95884 560 -110.95678 210 -110.97451 200 -141.01576 260 -186.95561 60 -200.9445 60 -205.89323 50 -265.14798 70 -283.26431 50 -284.97446 70 -325.18433 720 -326.18762 320 -337.34775 70 - -NAME: Samidin -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: FNVCLGWRMXTDSM-WOJBJXKFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C=C(C)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.2230384 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 900 -61.987 1000 -63.96109 380 -78.98459 200 -79.95602 290 -80.96387 150 -94.97953 240 -96.95885 650 -110.95679 150 -110.97449 190 -118.94087 80 -183.01132 250 -197.02716 450 -198.03236 70 -268.94336 50 -325.18436 130 -326.18768 60 - -NAME: agnuside -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: GLACGTLACKLUJX-QNAXTHAFSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 199.0082492 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 470 -71.0125 360 -89.02309 150 -92.02541 80 -93.03326 150 -101.02313 150 -113.02322 90 -121.02831 220 -136.0155 350 -137.02332 1000 -137.05972 70 -138.02664 60 -147.04413 60 -165.05478 190 -241.08685 100 -285.07681 750 -286.08041 120 -303.0874 60 - -NAME: agnuside -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: GLACGTLACKLUJX-QNAXTHAFSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 199.0082492 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01246 640 -71.0125 410 -85.02821 60 -89.02308 90 -92.02545 270 -93.03329 440 -95.01257 80 -101.02312 100 -108.02044 60 -113.0232 70 -121.02832 350 -136.01547 580 -137.02332 1000 -137.05972 70 -138.02661 60 -147.04407 70 -165.05469 90 -241.08676 80 -285.0769 200 - -NAME: agnuside -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: GLACGTLACKLUJX-QNAXTHAFSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 199.0082492 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 590 -71.01251 340 -85.02818 70 -92.02545 540 -93.03329 1000 -94.03663 60 -95.01255 160 -108.02045 150 -121.02834 270 -136.01553 110 -137.02333 310 - -NAME: PAEDEROSIDE -PRECURSORMZ: 445.0809936523438 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11S -Ontology: O-glycosyl compounds -INCHIKEY: OJISWUQNQQWEND-FCVLBCLDSA-N -SMILES: O=C(OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32)SC -RETENTIONTIME: -CCS: 191.2304628 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.049 90 -147.04399 1000 -148.04735 80 - -NAME: PAEDEROSIDE -PRECURSORMZ: 445.0809936523438 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11S -Ontology: O-glycosyl compounds -INCHIKEY: OJISWUQNQQWEND-FCVLBCLDSA-N -SMILES: O=C(OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32)SC -RETENTIONTIME: -CCS: 191.2304628 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.04899 210 -147.04399 1000 -148.04735 80 - -NAME: PAEDEROSIDE -PRECURSORMZ: 445.0809936523438 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11S -Ontology: O-glycosyl compounds -INCHIKEY: OJISWUQNQQWEND-FCVLBCLDSA-N -SMILES: O=C(OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32)SC -RETENTIONTIME: -CCS: 191.2304628 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 60 -61.98697 170 -91.05398 260 -93.03324 70 -119.04901 770 -120.05237 60 -121.06465 60 -147.04405 1000 -148.04738 80 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -191.03419 120 -221.04501 70 -311.05637 60 -325.0715 60 -335.05612 70 -353.06674 1000 -354.0701 180 -365.06631 90 -383.07715 860 -384.08066 160 -395.07715 100 -413.08768 200 -457.11386 320 -458.11734 70 -473.10901 70 -487.12476 170 -577.15637 180 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -117.03337 80 -149.02341 60 -191.03418 150 -212.95995 80 -221.04507 60 -283.0611 80 -296.06903 140 -297.07663 350 -298.08014 50 -307.06125 70 -311.05624 170 -323.05612 160 -324.06305 80 -325.07172 330 -326.07541 60 -335.05627 90 -337.0722 110 -341.06693 60 -353.06671 1000 -354.07022 180 -355.08194 60 -365.06677 230 -383.07718 700 -384.0806 130 -395.07712 110 -413.0882 120 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -93.03327 170 -117.03334 630 -119.04898 130 -135.04396 240 -147.04407 70 -149.02338 170 -159.04427 70 -161.02348 250 -163.03918 260 -175.0392 220 -177.01843 110 -177.05476 130 -189.01852 120 -191.03418 100 -203.03438 130 -267.06619 80 -268.07379 70 -281.04544 110 -282.05301 160 -283.06116 420 -295.06094 520 -296.06793 240 -297.07663 1000 -298.08005 170 -307.06116 160 -309.07709 190 -311.0563 80 -323.05618 140 -325.07159 120 -337.07193 90 - -NAME: Lusitanicoside -PRECURSORMZ: 441.1766052246094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O10 -Ontology: Phenolic glycosides -INCHIKEY: DAELTTGCCPRYTP-ZLQZEYEISA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C3)CC=C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 196.974298 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 1000 -69.03321 50 -71.01248 580 -73.02811 260 -83.0125 60 -85.02818 180 -89.02311 150 -97.02821 120 -101.02312 260 -103.03878 80 -125.02324 250 -133.06473 450 - -NAME: Lusitanicoside -PRECURSORMZ: 441.1766052246094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O10 -Ontology: Phenolic glycosides -INCHIKEY: DAELTTGCCPRYTP-ZLQZEYEISA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C3)CC=C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 196.974298 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -69.03322 80 -71.0125 550 -73.02814 250 -83.0125 70 -85.02817 210 -89.02308 80 -97.02821 110 -101.02312 150 -125.02321 170 -133.06471 660 -134.06812 50 - -NAME: Lusitanicoside -PRECURSORMZ: 441.1766052246094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O10 -Ontology: Phenolic glycosides -INCHIKEY: DAELTTGCCPRYTP-ZLQZEYEISA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C3)CC=C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 196.974298 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 930 -61.98698 70 -69.03322 120 -71.01249 460 -72.99174 50 -73.02813 190 -83.01249 60 -85.02817 210 -97.0282 90 -125.02325 70 -132.05693 100 -133.06471 1000 -134.06807 80 - -NAME: geniposidic acid -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: Iridoid O-glycosides -INCHIKEY: ZJDOESGVOWAULF-OGJQONSISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 183.081853 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 210 -71.01247 120 -87.00742 60 -89.02307 110 -93.03326 70 -101.02312 70 -113.0232 50 -123.04394 1000 -124.04727 60 -149.05966 710 -150.06303 60 -167.07036 60 - -NAME: geniposidic acid -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: Iridoid O-glycosides -INCHIKEY: ZJDOESGVOWAULF-OGJQONSISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 183.081853 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 390 -71.01247 190 -87.00741 60 -89.02309 110 -93.03332 130 -101.02313 60 -113.02317 60 -119.04897 50 -121.06468 80 -123.04394 1000 -124.04729 60 -149.05966 580 - -NAME: geniposidic acid -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: Iridoid O-glycosides -INCHIKEY: ZJDOESGVOWAULF-OGJQONSISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 183.081853 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 1000 -71.01248 360 -85.02815 110 -93.03324 190 -105.03329 300 -106.0411 80 -119.049 90 -121.06461 150 -123.04392 830 -134.03621 60 -147.04413 50 -149.05974 150 - -NAME: resveratrol -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 151.7606782 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -143.04912 60 -183.08078 60 -185.06004 220 -227.07095 1000 -228.07445 150 - -NAME: resveratrol -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 151.7606782 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -141.06984 70 -143.04912 440 -157.06485 80 -159.08047 160 -181.06503 50 -182.07314 80 -183.08089 200 -185.06004 870 -186.06331 100 -227.07098 1000 -228.07448 150 - -NAME: resveratrol -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 151.7606782 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -117.03339 90 -119.04899 60 -143.04913 1000 -144.05235 90 -157.06499 70 -159.08058 80 -181.06522 80 -182.07314 110 -183.08116 70 -185.06007 320 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -179.03423 430 -191.03433 1000 -192.04253 450 -199.1123 80 -205.05014 250 -207.06586 220 -215.10736 70 -233.08167 70 -243.10251 160 -245.08189 90 -269.08209 70 -275.12894 660 -276.13229 110 -287.09256 410 -288.09601 70 -319.11868 1000 -320.12213 190 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -95.049 60 -179.03421 260 -191.03433 1000 -192.04256 460 -203.03433 80 -205.05009 440 -207.06586 90 -215.10741 80 -233.08173 60 -243.10251 60 -245.08191 130 -275.129 130 -287.09253 90 -319.11874 120 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -95.04895 70 -119.04906 80 -133.06479 110 -135.04404 90 -147.04411 60 -161.05986 170 -163.03915 70 -173.05998 190 -179.03424 60 -187.07578 140 -191.03433 1000 -192.03978 70 -201.09152 120 -203.03439 250 -205.05008 530 -206.05353 60 -231.06602 60 -245.08183 130 - -NAME: 5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5,14-dicarboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: HITLMPHPGUZLGI-UHFFFAOYSA-N -SMILES: O=C(O)C1CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 184.2009405 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.20694 1000 -334.21054 210 - -NAME: 5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5,14-dicarboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: HITLMPHPGUZLGI-UHFFFAOYSA-N -SMILES: O=C(O)C1CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 184.2009405 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.207 1000 -334.2106 210 - -NAME: 5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5,14-dicarboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: HITLMPHPGUZLGI-UHFFFAOYSA-N -SMILES: O=C(O)C1CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 184.2009405 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.20709 1000 -334.2106 160 - -NAME: (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Sesquiterpenoids -INCHIKEY: VZJHQHUOVIDRCF-UHFFFAOYSA-N -SMILES: OCC1C2CCC3C2C(C)(C)CCCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01246 130 -80.96386 50 -223.02798 1000 - -NAME: (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Sesquiterpenoids -INCHIKEY: VZJHQHUOVIDRCF-UHFFFAOYSA-N -SMILES: OCC1C2CCC3C2C(C)(C)CCCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01247 160 -74.98943 90 -79.95602 70 -80.96385 70 -149.00848 60 -223.02802 1000 - -NAME: (4,8,8-trimethyldecahydro-1,4-methanoazulen-9-yl)methanol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Sesquiterpenoids -INCHIKEY: VZJHQHUOVIDRCF-UHFFFAOYSA-N -SMILES: OCC1C2CCC3C2C(C)(C)CCCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004824; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 470 -59.96592 80 -61.987 80 -63.96111 200 -74.98944 1000 -78.98457 90 -79.95604 350 -80.96387 240 -93.00006 500 -111.92824 50 -149.00853 890 -150.98776 50 -184.87592 50 -206.99657 290 -223.02808 600 - -NAME: aurapten -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: RSDDHGSKLOSQFK-RVDMUPIBSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 190.899485 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004837; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -297.15277 1000 -298.1561 170 - -NAME: aurapten -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: RSDDHGSKLOSQFK-RVDMUPIBSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 190.899485 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01144 60 -197.02719 140 -198.03516 110 -297.15274 1000 -298.15607 180 - -NAME: aurapten -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: RSDDHGSKLOSQFK-RVDMUPIBSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CCC=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 190.899485 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01135 390 -184.0199 50 -197.02719 1000 -198.03568 170 -297.15289 150 - -NAME: 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one -PRECURSORMZ: 259.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZLPLFUBVEZVYDX-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 172.0140029 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -118.9408 190 -221.84196 110 -244.07375 1000 -245.07726 140 -259.0976 240 -260.87329 450 - -NAME: 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one -PRECURSORMZ: 259.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZLPLFUBVEZVYDX-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 172.0140029 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -94.97954 50 -118.94085 630 -172.08852 190 -199.07594 60 -201.05515 80 -216.07877 90 -219.84514 60 -221.84207 150 -229.05034 100 -243.0661 140 -244.07394 1000 -245.07739 140 -259.09753 50 -260.87329 300 - -NAME: 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one -PRECURSORMZ: 259.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZLPLFUBVEZVYDX-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 172.0140029 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97954 60 -118.94086 1000 -157.06483 340 -172.08846 310 -199.07585 60 -201.05502 180 -221.84213 110 -229.05038 140 -243.06619 150 -244.07382 70 - -NAME: 1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: AQLCKWUMMOZIEY-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 269.6880295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01246 450 -71.01248 210 -89.02312 150 -101.02315 110 -113.02315 90 -587.39551 1000 -588.39917 330 - -NAME: 1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: AQLCKWUMMOZIEY-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 269.6880295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 1000 -71.01247 420 -85.02816 110 -89.02312 130 -101.02315 110 -113.02315 100 -587.39606 540 -588.39935 190 - -NAME: 1,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: AQLCKWUMMOZIEY-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 269.6880295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 1000 -71.0125 370 -85.02815 120 - -NAME: asterric acid -PRECURSORMZ: 347.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O8 -Ontology: Diphenylethers -INCHIKEY: XOKVHFNTYHPEHN-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: 194.9522987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -105.03334 170 -122.0361 220 -149.02333 1000 -150.02664 80 -166.02626 190 -229.05019 50 -256.03757 510 -257.04108 70 -271.06131 370 -272.06458 60 - -NAME: asterric acid -PRECURSORMZ: 347.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O8 -Ontology: Diphenylethers -INCHIKEY: XOKVHFNTYHPEHN-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: 194.9522987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -105.03334 560 -122.0361 390 -149.02333 760 -150.02667 60 -166.02628 90 -212.04729 230 -228.04236 100 -229.05028 60 -256.03757 1000 -257.04102 140 -271.06125 150 - -NAME: asterric acid -PRECURSORMZ: 347.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O8 -Ontology: Diphenylethers -INCHIKEY: XOKVHFNTYHPEHN-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: 194.9522987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -105.03335 1000 -106.03668 70 -122.0361 200 -149.02335 160 -183.04437 70 -184.05241 140 -187.03935 160 -199.0394 50 -200.04721 70 -211.03954 100 -212.04735 400 -213.05118 50 -214.02663 100 -215.03438 80 -228.04236 270 -256.0376 330 - -NAME: genipin 1-gentiobioside -PRECURSORMZ: 549.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: FYZYXYLPBWLLGI-AUOPOVQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4C(=CCC14)CO -RETENTIONTIME: -CCS: 217.5751809 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -68.99683 140 -101.02311 1000 -123.0439 690 -207.0656 170 - -NAME: genipin 1-gentiobioside -PRECURSORMZ: 549.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: FYZYXYLPBWLLGI-AUOPOVQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4C(=CCC14)CO -RETENTIONTIME: -CCS: 217.5751809 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 60 -68.99684 330 -101.0231 1000 -123.04395 510 -147.04407 110 -207.0658 110 - -NAME: genipin 1-gentiobioside -PRECURSORMZ: 549.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: FYZYXYLPBWLLGI-AUOPOVQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C4C(=CCC14)CO -RETENTIONTIME: -CCS: 217.5751809 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 70 -68.99683 1000 -101.02311 540 -105.03328 110 -123.04394 230 -147.04407 180 - -NAME: Fallacinol -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Anthraquinones -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -256.03757 420 -257.04108 60 -299.05585 1000 -300.05936 170 - -NAME: Fallacinol -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Anthraquinones -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -256.03757 1000 -257.04105 140 -299.05585 340 -300.05942 60 - -NAME: Fallacinol -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Anthraquinones -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -226.02676 50 -227.03462 80 -239.03471 60 -255.02966 100 -256.03757 1000 -257.04102 140 - -NAME: apigenin 6,8-digalactoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FIAAVMJLAGNUKW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.5403488 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -353.06677 1000 -354.0701 180 -383.07718 570 -384.08078 110 -395.07724 60 -413.08765 60 -473.1091 190 -503.11987 60 -593.15149 60 - -NAME: apigenin 6,8-digalactoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FIAAVMJLAGNUKW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.5403488 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -296.06903 90 -297.07669 340 -298.08017 50 -311.05637 80 -323.05609 100 -324.06335 70 -325.07178 310 -326.07541 50 -337.07208 70 -353.06674 1000 -354.07013 190 -365.06677 150 -383.07724 510 -384.08075 110 -395.07727 70 - -NAME: apigenin 6,8-digalactoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FIAAVMJLAGNUKW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.5403488 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -79.01754 60 -93.03328 130 -117.03339 450 -119.04903 100 -135.04402 240 -149.02336 70 -159.04431 60 -161.0235 200 -163.03908 110 -175.03928 140 -177.01851 60 -177.05487 130 -189.01869 70 -203.03427 70 -251.07115 50 -267.06619 80 -268.07373 70 -281.04559 80 -282.05304 140 -283.06091 180 -295.06122 400 -296.06815 200 -297.07678 1000 -298.08017 170 -307.06131 120 -309.07687 130 -323.05606 100 -325.07178 100 -337.07196 70 -353.06659 50 - -NAME: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 483.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O14 -Ontology: Tannins -INCHIKEY: LYGRISUQIZNHGM-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 199.3291996 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.0232 100 -169.01334 940 -170.01671 70 -211.02423 220 -241.03506 80 -271.04602 1000 -272.04932 110 -313.05667 350 -331.0672 90 - -NAME: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 483.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O14 -Ontology: Tannins -INCHIKEY: LYGRISUQIZNHGM-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 199.3291996 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -123.0076 60 -125.02321 370 -151.00266 70 -168.00552 60 -169.01332 1000 -170.01666 70 -211.0242 490 -271.04611 330 -313.05658 60 - -NAME: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 483.0780334472656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O14 -Ontology: Tannins -INCHIKEY: LYGRISUQIZNHGM-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 199.3291996 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 60 -71.0125 60 -107.01265 180 -123.00759 110 -124.01543 220 -125.02325 1000 -126.02657 50 -168.00557 140 -169.0134 320 -211.02428 190 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid C-glycosides -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.06116 190 -311.056 1000 -312.05936 170 -323.05597 80 -341.06641 380 -342.06979 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid C-glycosides -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -269.04568 100 -281.04541 110 -282.05331 130 -283.06116 1000 -284.06445 150 -295.061 80 -311.0563 710 -312.05966 110 -323.05621 190 -341.06647 180 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid C-glycosides -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -65.00191 50 -77.03835 170 -79.01759 120 -93.03333 120 -117.03338 680 -119.04906 60 -121.02832 140 -135.04396 110 -159.0442 120 -161.02341 260 -163.00278 90 -163.03908 80 -165.01839 120 -183.04457 80 -183.08081 60 -196.05228 50 -197.06007 70 -211.07581 60 -224.04756 60 -239.07109 100 -253.05064 90 -268.0376 70 -269.04575 90 -281.04541 370 -282.05249 170 -283.06122 1000 -284.06445 150 -295.0611 170 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carbaldehyde -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: ACXLVKYMISNUFD-UHFFFAOYSA-N -SMILES: O=CC1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 181.5280022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01252 60 -284.97449 700 -285.97452 160 -286.97101 70 -303.19662 1000 -304.2001 210 -305.1778 110 -305.21237 680 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carbaldehyde -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: ACXLVKYMISNUFD-UHFFFAOYSA-N -SMILES: O=CC1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 181.5280022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 140 -258.15839 60 -268.94321 270 -269.94275 50 -284.97446 900 -285.97449 200 -286.97095 100 -303.19662 1000 -304.20004 210 -305.17609 70 -305.21234 940 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carbaldehyde -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: ACXLVKYMISNUFD-UHFFFAOYSA-N -SMILES: O=CC1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 181.5280022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 220 -63.96111 50 -79.95604 50 -150.98775 70 -152.96704 60 -210.95502 170 -266.96396 160 -268.94324 1000 -269.94302 210 -270.92242 60 -270.94052 110 -284.97452 170 -303.19666 120 -305.21237 410 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF004987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -325.07144 50 -353.06668 1000 -354.06995 180 -365.0665 60 -383.07706 670 -384.08072 130 -395.07712 70 -413.08774 110 -443.09827 360 -444.10165 80 -473.10901 240 -474.11197 50 -563.14093 160 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF004988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -213.10858 60 -296.06885 100 -297.07654 310 -311.05621 110 -323.05597 120 -324.06287 60 -325.07147 310 -337.07159 80 -353.06665 1000 -354.07004 190 -365.06625 170 -383.07706 580 -384.08063 110 -395.07687 80 -413.08759 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF004989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -93.03326 120 -117.0334 430 -119.04911 100 -135.04399 200 -149.02336 60 -159.04419 50 -161.02339 170 -163.03918 110 -175.03923 150 -177.01862 80 -177.05478 120 -189.01865 70 -203.03429 90 -267.06613 70 -268.07388 60 -281.04538 80 -282.05331 130 -283.06094 270 -295.06119 410 -296.06815 230 -297.07681 1000 -298.08023 160 -307.06137 130 -309.07684 150 -311.05576 60 -323.05597 120 -325.07187 120 -337.07166 90 -353.06674 60 - -NAME: 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: 7,7'-epoxylignans -INCHIKEY: ZPINJJOPURFFNV-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OC(C3=CC(OC)=C(OC)C(OC)=C3)C(C)C2C)C -RETENTIONTIME: -CCS: 211.917523 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01246 380 -61.98698 590 -79.95603 50 -80.96386 70 -88.00267 50 -89.02306 340 -89.04147 90 -91.02074 90 -94.97951 190 -96.9588 310 -149.00858 70 -149.02336 150 -255.23296 80 -269.04562 270 -271.06149 60 -282.995 270 -283.0611 160 -283.99506 60 -284.97452 1000 -285.97446 120 -286.97061 50 -304.96442 50 -311.05624 880 -311.16861 110 -312.05969 150 -312.17218 60 -323.05624 70 -341.06671 310 -342.07037 60 -358.99304 200 -398.97031 70 -401.1243 60 -402.13159 140 -417.15512 60 -431.02496 60 -431.22632 240 -432.22977 60 - -NAME: 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: 7,7'-epoxylignans -INCHIKEY: ZPINJJOPURFFNV-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OC(C3=CC(OC)=C(OC)C(OC)=C3)C(C)C2C)C -RETENTIONTIME: -CCS: 211.917523 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01246 390 -61.98698 710 -79.95599 110 -80.96383 80 -89.02308 320 -89.04144 90 -91.02073 90 -94.97951 210 -96.95879 370 -149.0085 90 -149.0233 110 -154.94626 60 -255.23294 50 -256.03763 70 -268.94315 130 -269.04556 330 -281.04562 70 -282.05313 70 -282.99518 290 -283.0611 570 -283.99533 70 -284.06464 90 -284.9744 1000 -285.97452 130 -286.97153 50 -289.05417 90 -311.05612 420 -311.16864 110 -312.05954 70 -312.17206 60 -323.056 120 -341.06677 110 -342.96179 110 -358.99326 90 -398.96991 60 -402.13174 50 -431.22626 130 - -NAME: 3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: 7,7'-epoxylignans -INCHIKEY: ZPINJJOPURFFNV-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C(OC)C1OC)C2OC(C3=CC(OC)=C(OC)C(OC)=C3)C(C)C2C)C -RETENTIONTIME: -CCS: 211.917523 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -59.01246 430 -61.98698 1000 -63.96106 90 -68.99441 60 -71.0125 60 -77.03833 60 -79.95601 310 -80.96383 120 -89.02309 240 -89.04144 60 -91.02074 60 -93.00004 170 -93.03326 60 -94.97948 280 -96.9588 500 -105.03332 90 -117.03336 190 -121.02831 70 -123.00756 60 -135.04404 60 -149.00847 120 -149.02336 50 -150.98781 60 -154.94627 90 -161.02345 100 -163.03906 70 -183.01122 70 -184.00087 60 -197.02702 80 -208.97586 50 -210.95497 100 -225.05539 120 -256.03751 50 -266.9639 220 -268.94318 770 -269.04559 160 -269.9429 80 -270.92233 80 -281.04562 110 -282.99518 90 -283.0611 320 -284.06473 50 -284.97449 390 -289.05408 330 -290.05756 50 -295.06104 60 -342.96185 80 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol -PRECURSORMZ: 239.2016448974609 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: LKKDASYGWYYFIK-UHFFFAOYSA-N -SMILES: OC(C)(C)C1CCC2(C)CCCC(O)(C)C2C1 -RETENTIONTIME: -CCS: 165.2959489 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -91.02074 110 -96.95875 70 -160.84097 50 -184.00087 120 -195.13823 80 -223.02782 1000 -224.02765 170 -225.024 70 -241.0719 170 -241.21703 130 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol -PRECURSORMZ: 239.2016448974609 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: LKKDASYGWYYFIK-UHFFFAOYSA-N -SMILES: OC(C)(C)C1CCC2(C)CCCC(O)(C)C2C1 -RETENTIONTIME: -CCS: 165.2959489 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -91.02074 160 -96.95878 100 -160.89159 50 -162.89235 50 -184.00085 250 -223.02779 1000 -224.02766 170 -225.02406 70 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol -PRECURSORMZ: 239.2016448974609 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: LKKDASYGWYYFIK-UHFFFAOYSA-N -SMILES: OC(C)(C)C1CCC2(C)CCCC(O)(C)C2C1 -RETENTIONTIME: -CCS: 165.2959489 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01243 90 -61.98694 150 -74.9894 590 -79.95598 260 -91.02074 340 -92.99998 710 -94.9795 70 -96.95874 270 -149.00842 480 -159.89276 120 -160.8916 130 -161.89301 60 -162.89236 130 -164.89452 60 -184.00087 390 -206.99634 190 -223.02779 1000 -224.02762 170 -225.02411 60 - -NAME: Phlorhizin -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 198.0332588 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.02307 100 -167.03378 1000 -168.03712 80 -179.03387 90 -273.07654 700 -274.07996 110 - -NAME: Phlorhizin -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 198.0332588 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.03316 60 -119.04888 80 -123.04378 210 -125.02306 140 -167.0338 1000 -168.03711 70 -179.03383 110 -273.07657 130 - -NAME: Phlorhizin -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 198.0332588 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03314 90 -65.00181 60 -81.03313 550 -83.01239 210 -93.03316 210 -107.01243 50 -119.0489 310 -123.04378 1000 -124.04705 60 -125.02305 280 -151.00243 120 -167.03381 530 -179.03381 70 -189.05464 70 - -NAME: coniferin -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Phenolic glycosides -INCHIKEY: SFLMUHDGSQZDOW-FAOXUISGSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 178.2258709 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01243 80 -71.01245 60 -89.02304 60 -94.97951 60 -96.95878 140 -101.02312 50 -146.03612 180 -161.05972 130 -164.04683 170 -179.07047 420 -339.19965 1000 -340.20316 400 -341.1976 60 - -NAME: coniferin -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Phenolic glycosides -INCHIKEY: SFLMUHDGSQZDOW-FAOXUISGSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 178.2258709 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 130 -71.01244 90 -79.95593 70 -94.97951 90 -96.95879 210 -98.95455 50 -146.03612 510 -161.05974 160 -164.04684 350 -179.07048 190 -183.01115 390 -197.02693 60 -339.19962 1000 -340.20312 400 -341.19604 60 - -NAME: coniferin -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Phenolic glycosides -INCHIKEY: SFLMUHDGSQZDOW-FAOXUISGSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 178.2258709 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 80 -71.01246 50 -79.95594 110 -94.9795 60 -96.95876 160 -146.03615 290 -164.04683 140 -183.01117 1000 -184.01404 120 -185.00711 70 -197.02695 180 - -NAME: Scopoletin -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: 7-hydroxycoumarins -INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 139.9525062 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.0105 1000 -177.01382 90 -191.03418 160 - -NAME: Scopoletin -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: 7-hydroxycoumarins -INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 139.9525062 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -104.02544 80 -148.01546 170 -176.01056 1000 -177.01392 90 - -NAME: Scopoletin -PRECURSORMZ: 191.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: 7-hydroxycoumarins -INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 139.9525062 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -104.02546 1000 -105.02881 70 -120.02042 120 -148.01538 760 -149.01874 60 -176.01048 790 -177.01385 70 - -NAME: Hymecromone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.039 1000 -176.04245 100 - -NAME: Hymecromone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -131.04901 60 -133.02831 50 -175.039 1000 -176.04242 100 - -NAME: Hymecromone -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -119.04892 170 -123.04386 100 -131.04901 290 -133.02824 440 -147.04398 270 -175.03914 1000 -176.04247 100 - -NAME: 1-O-trans-cinnamoyl-beta-D-glucopyranose -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: O-cinnamoyl glycosides -INCHIKEY: CJGRGYBLAHPYOM-HOLMNUNMSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 170.4961466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.04396 1000 -148.04727 90 -311.16858 130 - -NAME: 1-O-trans-cinnamoyl-beta-D-glucopyranose -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: O-cinnamoyl glycosides -INCHIKEY: CJGRGYBLAHPYOM-HOLMNUNMSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 170.4961466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.04396 1000 -148.04727 90 -311.16846 190 - -NAME: 1-O-trans-cinnamoyl-beta-D-glucopyranose -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: O-cinnamoyl glycosides -INCHIKEY: CJGRGYBLAHPYOM-HOLMNUNMSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 170.4961466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 50 -79.95596 80 -96.95878 320 -103.05397 80 -119.04899 120 -147.04399 780 -148.04739 70 -183.01114 1000 -184.01892 60 -197.02699 400 -311.16855 110 - -NAME: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: GVRIYIMNJGULCZ-ZMKUSUEASA-N -SMILES: O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 172.3016136 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04896 1000 -120.0523 80 -163.03897 590 -164.0423 50 -325.18399 790 -326.18738 150 - -NAME: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: GVRIYIMNJGULCZ-ZMKUSUEASA-N -SMILES: O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 172.3016136 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.0489 1000 -120.05225 80 -163.03894 120 -197.02702 70 -325.18399 410 -326.18735 80 - -NAME: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: GVRIYIMNJGULCZ-ZMKUSUEASA-N -SMILES: O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 172.3016136 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04891 1000 -120.05222 80 -183.01126 180 -197.02696 360 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: CRVXJSNSTGEXDX-HHMSBIESSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 171.8244037 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95596 100 -80.96378 160 -108.97741 80 -131.049 430 -149.05965 690 -150.06296 60 -311.16855 1000 -311.29544 50 -312.17175 180 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: CRVXJSNSTGEXDX-HHMSBIESSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 171.8244037 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95596 210 -80.9638 210 -96.95877 70 -108.97745 80 -130.04118 100 -131.04895 860 -132.05232 80 -149.0596 380 -183.01114 210 -197.02696 80 -311.16833 1000 -312.17184 190 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: CRVXJSNSTGEXDX-HHMSBIESSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 171.8244037 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95596 400 -80.96379 230 -96.95876 100 -103.05398 80 -130.0412 510 -131.049 710 -132.05232 60 -183.01114 1000 -184.01469 50 -197.02696 490 -198.0347 50 -311.16843 110 - -NAME: rescinnamine -PRECURSORMZ: 633.28173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: SZLZWPPUNLXJEA-QEGASFHISA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C=CC6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 240.4428928 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -133.06461 60 -134.0361 60 -135.04395 100 -147.00755 110 -149.02325 60 -152.01031 80 -163.03893 320 -164.0475 80 -175.00261 140 -190.02628 220 -191.03445 140 -205.04985 390 -207.02924 230 -208.03729 120 -209.04507 70 -222.05292 50 -223.06064 230 -237.07642 1000 -238.07986 110 -316.12128 70 -348.14755 50 -380.17374 350 -381.17783 80 -395.1973 50 -603.23474 380 -604.2381 130 -618.25806 430 -619.26117 150 - -NAME: rescinnamine -PRECURSORMZ: 633.28173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: SZLZWPPUNLXJEA-QEGASFHISA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C=CC6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 240.4428928 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -107.04887 60 -119.01259 170 -131.04895 90 -133.06462 150 -134.03612 170 -135.04399 200 -147.00757 440 -149.02324 130 -163.03894 310 -164.04727 120 -175.00264 210 -190.02628 390 -191.03452 180 -198.07906 90 -205.04982 250 -207.02931 50 -208.03703 60 -222.0528 60 -223.06061 150 -235.08714 70 -236.09505 100 -237.07643 1000 -238.07977 110 -249.10286 130 -316.12094 100 -348.14737 70 -349.15469 70 -380.17355 350 -381.17728 80 -603.23468 70 - -NAME: rescinnamine -PRECURSORMZ: 633.28173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: SZLZWPPUNLXJEA-QEGASFHISA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C=CC6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 240.4428928 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -65.00187 110 -91.01756 480 -91.05396 60 -93.03319 300 -105.03325 60 -105.06969 190 -107.04895 170 -119.0125 1000 -119.0489 110 -121.02824 340 -131.04892 110 -133.06464 70 -134.03603 750 -135.04396 540 -144.04428 150 -147.00754 960 -147.04401 90 -148.01575 100 -149.02328 700 -150.03125 160 -157.0522 130 -158.0601 140 -162.03123 180 -163.03905 270 -164.04689 160 -170.06015 260 -175.00262 1000 -176.0107 270 -177.01839 80 -177.0547 50 -183.05545 170 -184.06329 210 -185.071 120 -190.02625 940 -191.03406 150 -196.06348 80 -197.0713 290 -198.07912 390 -205.04999 70 -234.07903 60 -235.0871 410 -236.09456 250 -248.09515 90 -249.10263 310 -287.11847 130 -315.11386 100 - -NAME: 4-methylumbelliferyl acetate -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: HXVZGASCDAGAPS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 148.3074131 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0124 270 -61.98691 290 -89.04162 140 -96.95867 50 -99.92435 100 -100.93223 200 -115.91936 870 -116.91973 110 -116.92719 630 -117.92741 70 -130.9429 270 -132.9222 70 -170.88638 90 -199.85011 1000 -200.85025 370 -201.84833 80 -216.85304 520 -217.8532 110 - -NAME: 4-methylumbelliferyl acetate -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: HXVZGASCDAGAPS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 148.3074131 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 250 -61.98691 320 -89.04162 140 -99.92442 160 -100.92458 60 -100.93224 200 -115.9194 1000 -116.91971 120 -116.92719 850 -117.92737 100 -130.94286 90 -199.8501 980 -200.85027 290 -201.84822 70 -216.85327 120 - -NAME: 4-methylumbelliferyl acetate -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Coumarins and derivatives -INCHIKEY: HXVZGASCDAGAPS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC(=O)C)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 148.3074131 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0124 190 -61.98692 370 -89.04163 100 -99.92443 360 -100.92458 120 -100.93224 180 -115.9194 1000 -116.91975 120 -116.9272 930 -117.9274 100 -199.85011 550 -200.8503 140 - -NAME: Bracteatin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Aurone flavonoids -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.00244 60 -301.035 1000 -302.03836 160 - -NAME: Bracteatin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Aurone flavonoids -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -107.01251 90 -125.02309 150 -149.02321 530 -151.00243 360 -151.03888 120 -175.00259 60 -177.01839 80 -187.03923 70 -191.03413 130 -201.05495 60 -211.0394 50 -215.03433 130 -227.03447 90 -229.05006 60 -255.02951 150 -257.04532 60 -273.04007 80 -283.02435 70 -301.03488 1000 -302.03821 160 - -NAME: Bracteatin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Aurone flavonoids -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02257 80 -65.00187 270 -83.01243 160 -93.03317 60 -105.03322 60 -107.01247 220 -121.02818 210 -125.02308 110 -135.04391 60 -149.02319 1000 -150.02646 80 -151.00246 230 -151.03885 90 -159.04396 80 -183.04419 60 -187.03909 60 -191.03421 50 -227.03455 90 -255.02962 70 - -NAME: Archangelicine -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular furanocoumarins -INCHIKEY: RVGGCRQPGKFZDS-AKRYRNCVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 206.1831841 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.0124 1000 -61.98692 880 -72.99169 50 -78.98448 140 -80.96378 80 -83.04884 210 -89.02301 80 -94.97946 160 -96.95874 130 -99.04379 60 -111.00745 70 -115.07513 220 -119.94572 50 -121.02819 70 -125.0959 50 -161.02327 60 -171.10161 120 -191.10683 120 -211.13326 50 -241.07187 70 -248.07973 80 -255.23267 550 -277.21698 100 -283.26401 120 -291.19623 80 -293.21204 180 -295.22754 80 -311.22253 100 -325.18381 220 -339.19943 280 -340.20291 60 -389.92328 50 -423.4202 70 -425.25717 210 -427.21198 250 - -NAME: Archangelicine -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular furanocoumarins -INCHIKEY: RVGGCRQPGKFZDS-AKRYRNCVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 206.1831841 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01241 1000 -61.98693 990 -63.961 90 -71.01244 50 -72.99168 50 -78.98449 150 -79.9559 110 -80.9638 100 -81.03317 60 -83.04883 210 -89.023 70 -94.97946 170 -96.95874 360 -99.04375 50 -111.00748 70 -115.07513 230 -121.02819 60 -125.09588 60 -161.02318 70 -171.10162 110 -184.00089 80 -191.10681 160 -255.2327 470 -257.08176 60 -277.21704 70 -283.2641 90 -293.21219 80 -325.18384 230 -339.19946 270 -340.20312 60 -425.25766 110 - -NAME: Archangelicine -PRECURSORMZ: 425.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O7 -Ontology: Angular furanocoumarins -INCHIKEY: RVGGCRQPGKFZDS-AKRYRNCVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 206.1831841 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0124 760 -61.98691 1000 -63.961 170 -78.95764 70 -78.98449 90 -79.95592 280 -80.96379 100 -81.03317 110 -83.04881 110 -94.97945 150 -96.95869 400 -115.07513 110 -121.02818 60 -183.01108 280 -184.00079 110 -197.02682 180 - -NAME: esculetin -PRECURSORMZ: 177.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O4 -Ontology: 6,7-dihydroxycoumarins -INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 133.7248242 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02826 130 -177.01831 1000 -178.02162 90 - -NAME: esculetin -PRECURSORMZ: 177.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O4 -Ontology: 6,7-dihydroxycoumarins -INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 133.7248242 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -89.03828 70 -105.03325 170 -133.02824 370 -149.02325 50 -177.01828 1000 -178.02168 90 - -NAME: esculetin -PRECURSORMZ: 177.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O4 -Ontology: 6,7-dihydroxycoumarins -INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 133.7248242 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -77.03827 60 -81.03317 180 -89.03828 630 -93.03326 150 -95.0489 100 -105.03325 860 -106.03658 60 -121.0282 90 -133.02824 1000 -134.03157 80 -139.03885 60 -149.02325 230 -177.01831 670 -178.02174 60 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 161.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.0233 1000 -162.02661 90 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 161.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02826 130 -161.02325 1000 -162.02667 90 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 161.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -89.03828 80 -95.04884 80 -117.03323 130 -123.04383 240 -133.02826 750 -134.03157 60 -161.02327 1000 -162.02669 90 - -NAME: onopordopicrin -PRECURSORMZ: 347.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: NOZAJYKZMCFNFG-MBRKVKCRSA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=C)CO -RETENTIONTIME: -CCS: 183.463452 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03316 80 -59.01242 90 -61.98693 250 -71.01244 50 -78.98452 140 -80.9638 60 -83.04884 110 -96.95872 100 -101.02306 1000 -105.0696 80 -149.02324 120 -256.03741 60 -265.14752 100 -283.26395 160 -284.26736 60 -349.24127 170 - -NAME: onopordopicrin -PRECURSORMZ: 347.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: NOZAJYKZMCFNFG-MBRKVKCRSA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=C)CO -RETENTIONTIME: -CCS: 183.463452 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -57.03316 160 -59.01242 150 -61.98692 400 -63.96102 90 -69.03317 50 -71.01242 90 -72.99169 50 -73.0281 70 -78.95766 50 -78.9845 180 -79.95594 140 -80.96379 100 -83.04884 210 -85.02808 70 -87.00734 50 -94.97946 70 -96.95871 420 -97.06449 50 -99.00739 60 -101.02306 1000 -105.03321 60 -105.06961 110 -107.04888 60 -122.03612 50 -123.08028 60 -145.04941 50 -149.02324 110 -149.05975 50 -255.02985 50 -256.03735 130 -265.14767 100 -283.26389 140 -284.26758 60 -349.24139 120 - -NAME: onopordopicrin -PRECURSORMZ: 347.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: NOZAJYKZMCFNFG-MBRKVKCRSA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=C)CO -RETENTIONTIME: -CCS: 183.463452 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.03317 230 -59.01242 230 -61.98693 660 -63.96101 280 -69.03319 80 -71.01244 140 -72.99169 60 -73.02811 110 -78.95766 100 -78.98452 180 -79.95596 380 -80.9638 170 -81.03318 100 -83.04886 290 -85.02808 70 -93.03321 60 -94.97946 120 -95.04887 60 -96.95872 1000 -97.02816 50 -97.06451 60 -99.00742 50 -101.02308 430 -105.03325 120 -105.06963 90 -107.04892 100 -109.02827 50 -121.02827 50 -121.06461 60 -122.03603 90 -133.06467 60 -135.04398 50 -274.88098 60 - -NAME: Irisxanthone -PRECURSORMZ: 435.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O11 -Ontology: Xanthones -INCHIKEY: MTQVPZUZBBTLNO-HSLVGEKZSA-N -SMILES: O=C1C2=CC=C(O)C(OC)=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 200.7140319 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -272.03232 810 -273.03629 120 -300.02728 140 -304.02209 90 -315.05069 1000 -316.05402 160 -330.03781 120 -345.06119 370 -346.06454 60 - -NAME: Irisxanthone -PRECURSORMZ: 435.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O11 -Ontology: Xanthones -INCHIKEY: MTQVPZUZBBTLNO-HSLVGEKZSA-N -SMILES: O=C1C2=CC=C(O)C(OC)=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 200.7140319 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.02454 80 -272.03229 1000 -273.03589 140 -300.02701 50 -315.05072 110 - -NAME: Irisxanthone -PRECURSORMZ: 435.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O11 -Ontology: Xanthones -INCHIKEY: MTQVPZUZBBTLNO-HSLVGEKZSA-N -SMILES: O=C1C2=CC=C(O)C(OC)=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 200.7140319 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -243.0294 130 -258.01685 70 -259.02432 70 -271.0246 740 -272.03226 1000 -273.03595 130 -283.02429 70 - -NAME: isorhapontin -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 196.1800078 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -241.05023 320 -242.05807 320 -257.08151 1000 -258.08514 150 - -NAME: isorhapontin -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 196.1800078 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -224.04732 100 -241.05014 1000 -242.05731 290 -257.08163 290 - -NAME: isorhapontin -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 196.1800078 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -197.06006 80 -199.03923 90 -213.05505 90 -241.05019 1000 -242.05368 140 - -NAME: phellopterin -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -135.04382 140 -155.03383 50 -173.04453 1000 -174.04785 70 -179.03397 760 -180.03735 60 -191.05515 330 -353.08759 60 - -NAME: phellopterin -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03317 140 -135.04387 510 -137.02312 70 -155.03377 60 -161.02325 50 -173.0444 1000 -174.04781 60 -179.03392 700 -180.03717 60 -191.05522 480 - -NAME: phellopterin -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -67.0175 80 -85.02808 100 -93.03317 420 -111.04382 70 -134.03609 70 -135.0439 1000 -136.04721 70 -173.04443 210 -179.03387 90 -191.05519 230 - -NAME: shogaol -PRECURSORMZ: 275.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O3 -Ontology: Shogaols -INCHIKEY: OQWKEEOHDMUXEO-BQYQJAHWSA-N -SMILES: O=C(C=CCCCCC)CCC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 172.9890749 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -139.11154 1000 -140.11484 90 -277.1839 120 - -NAME: shogaol -PRECURSORMZ: 275.1652526855469 -PRECURSORTYPE: [M-H]- 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-IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -335.22253 1000 -336.22607 210 - -NAME: 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Kaurane diterpenoids -INCHIKEY: MRBLTWPEPGRXQN-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC32)C(O)(CO)C4 -RETENTIONTIME: -CCS: 185.9261939 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -335.22256 1000 -336.2261 210 - -NAME: 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Kaurane diterpenoids -INCHIKEY: MRBLTWPEPGRXQN-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC32)C(O)(CO)C4 -RETENTIONTIME: -CCS: 185.9261939 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -335.22269 1000 -336.22635 160 - -NAME: [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 3-methylbutanoate -PRECURSORMZ: 429.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O7 -Ontology: Angular furanocoumarins -INCHIKEY: KPLBOWKEQXYXSD-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)CC(C)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 208.5732202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01241 380 -61.98692 690 -78.9845 50 -83.04883 90 -87.04373 100 -89.02302 50 -92.92664 90 -94.92371 70 -94.97947 80 -96.9587 190 -101.05944 110 -115.91941 110 -119.94572 80 -121.02818 120 -121.94273 100 -154.94623 90 -172.95688 90 -184.00082 60 -213.05493 130 -241.05034 150 -248.07976 280 -248.58125 150 -249.0778 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-268.94308 70 -289.0538 210 -311.16852 70 - -NAME: 2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Psoralens -INCHIKEY: PQCLZBCFLJVBGA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C=C(C)C)(C)C -RETENTIONTIME: -CCS: 194.1342678 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -239.03458 50 -253.01389 50 -267.02969 550 -268.0332 90 -285.04016 370 -286.04352 60 -295.02432 450 -296.02771 80 -325.18396 980 -326.18723 520 -327.05063 1000 -327.17929 90 -328.05396 190 - -NAME: 2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Psoralens -INCHIKEY: PQCLZBCFLJVBGA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C=C(C)C)(C)C -RETENTIONTIME: -CCS: 194.1342678 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -183.01118 200 -195.04431 80 -197.02705 210 -198.0352 90 -201.05493 100 -211.03946 190 -223.03944 70 -239.03456 370 -240.04034 70 -257.04517 160 -267.02969 1000 -268.03311 160 -285.04016 610 -286.0437 90 -295.02426 270 -325.18399 930 -326.18729 510 -327.05066 260 -327.1796 100 - -NAME: 2-(7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl)propan-2-yl 3-methylbut-2-enoate -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Psoralens -INCHIKEY: PQCLZBCFLJVBGA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C=C(C)C)(C)C -RETENTIONTIME: -CCS: 194.1342678 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -79.95604 50 -155.0491 210 -167.04915 110 -169.02849 80 -183.01114 840 -183.04419 250 -184.0144 100 -185.00719 80 -195.04431 340 -197.0269 980 -198.02968 190 -199.02272 80 -201.05486 890 -202.05823 100 -211.03932 1000 -212.04268 130 -223.03949 90 -239.03448 390 -240.04189 110 -257.04523 90 -267.02972 150 -285.04047 80 -325.1842 60 - -NAME: 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpenoids -INCHIKEY: SFZVDNKTWPZIJG-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 229.495977 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 100 -71.01242 60 -89.02303 60 -531.33246 70 -663.37506 1000 -664.37811 370 -665.38129 60 - -NAME: 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpenoids -INCHIKEY: SFZVDNKTWPZIJG-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 229.495977 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 970 -71.01242 520 -85.02802 90 -89.02303 320 -101.02307 140 -113.02312 80 -131.03362 60 -483.31122 130 -501.32239 100 -531.33264 90 -663.37543 1000 -664.37897 370 - -NAME: 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpenoids -INCHIKEY: SFZVDNKTWPZIJG-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=O)OC)(C)CC2C3=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 229.495977 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 1000 -71.01243 410 -89.02303 60 - -NAME: 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Coumarins and derivatives -INCHIKEY: KGGUASRIGLRPAX-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(O)(C)C -RETENTIONTIME: -CCS: 169.7813368 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01242 50 -78.98452 240 -79.95595 380 -80.96376 1000 -94.97947 110 -96.95871 180 -112.93592 160 -118.94076 60 -126.95163 440 -198.95551 200 -276.1601 90 -276.84729 60 -277.18378 470 -278.18781 60 -279.16342 220 -279.23254 50 - -NAME: 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Coumarins and derivatives -INCHIKEY: KGGUASRIGLRPAX-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(O)(C)C -RETENTIONTIME: -CCS: 169.7813368 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01241 60 -63.96101 60 -78.98453 290 -79.95596 720 -80.96376 1000 -94.97945 100 -96.95871 300 -112.93593 150 -118.94075 90 -126.95164 320 -189.0184 50 -198.95551 70 -276.16022 60 -277.1839 180 -279.16351 80 - -NAME: 8-(2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Coumarins and derivatives -INCHIKEY: KGGUASRIGLRPAX-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(O)(C)C -RETENTIONTIME: -CCS: 169.7813368 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96101 140 -73.01035 50 -78.98454 240 -79.95596 1000 -80.96376 720 -94.97948 80 -96.95872 310 -112.93592 80 -118.94078 100 -126.95162 90 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: GFMYIOGFYYHKLA-IZZDOVSWSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C(=CC)C)C(O)(C)C -RETENTIONTIME: -CCS: 199.1723358 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -99.04379 1000 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: GFMYIOGFYYHKLA-IZZDOVSWSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C(=CC)C)C(O)(C)C -RETENTIONTIME: -CCS: 199.1723358 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.95875 60 -99.0438 1000 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: GFMYIOGFYYHKLA-IZZDOVSWSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C(=CC)C)C(O)(C)C -RETENTIONTIME: -CCS: 199.1723358 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.9845 80 -79.95594 100 -94.97946 60 -96.95871 210 -99.0438 1000 -119.04891 80 -145.02827 100 -161.02325 90 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: Diphenylethers -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -211.03949 100 -225.05515 190 -226.06297 210 -240.04234 140 -253.05028 70 -254.05804 530 -255.062 90 -257.0816 60 -269.04526 60 -270.05319 450 -271.05682 70 -301.07135 130 -329.06628 1000 -330.06958 170 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: Diphenylethers -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -93.03318 50 -121.02826 80 -139.03886 70 -181.01326 110 -183.04436 100 -195.04439 160 -210.0316 120 -211.03934 820 -212.04704 180 -213.05479 60 -215.07071 80 -224.04738 240 -225.05527 1000 -226.06311 470 -227.03447 310 -227.06728 50 -238.02681 80 -239.03461 150 -240.04253 360 -241.05016 170 -242.05804 80 -253.05031 230 -254.05811 740 -255.02969 260 -255.06174 110 -257.08167 90 -269.04535 180 -270.05313 770 -271.0567 120 -298.04779 60 -301.07147 140 -329.06647 250 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: Diphenylethers -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -93.03323 110 -105.03325 140 -153.01822 110 -155.04922 70 -167.04915 110 -171.04417 70 -181.0134 120 -182.03644 160 -183.0443 730 -184.04758 50 -185.05995 130 -195.0443 270 -196.05217 80 -197.06012 120 -199.03944 140 -210.03148 120 -211.03941 1000 -212.04742 240 -213.05516 90 -224.04721 270 -225.05511 760 -226.05869 90 -227.03439 600 -228.03815 80 -240.04233 90 -241.05028 110 -253.05049 90 -255.02951 70 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -60.99166 80 -67.01752 80 -71.01242 50 -87.00737 240 -93.03317 1000 -94.03652 60 -111.04379 210 -134.03607 100 -155.03375 60 -173.04446 620 -191.05511 110 -193.04965 220 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -60.99166 60 -67.01751 150 -71.01242 50 -87.00736 230 -93.03317 1000 -94.03654 50 -111.0438 150 -134.03609 330 -173.04446 170 -191.0551 80 -193.04965 130 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -67.01751 270 -69.03316 90 -71.01243 50 -81.03319 50 -87.00737 170 -93.03317 1000 -94.03654 60 -111.04378 60 -134.03609 720 -135.03935 50 - -NAME: (2Z)-4,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Aurone flavonoids -INCHIKEY: WKEOZXMSVNVPCM-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03241 1000 -285.03568 160 -299.05591 90 - -NAME: (2Z)-4,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Aurone flavonoids -INCHIKEY: WKEOZXMSVNVPCM-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -200.0472 60 -227.03444 100 -239.0345 50 -255.02951 70 -256.03738 220 -284.03217 1000 -285.03574 170 - -NAME: (2Z)-4,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Aurone flavonoids -INCHIKEY: WKEOZXMSVNVPCM-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -94.00465 70 -135.00748 60 -151.00252 60 -172.05197 50 -183.04422 70 -199.0392 260 -200.04729 250 -211.03931 170 -212.04749 70 -227.03438 1000 -228.03796 140 -239.0345 200 -255.02966 250 -256.03705 130 -284.03241 110 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Aurone flavonoids -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.01935 970 -300.02264 150 -314.04288 1000 -315.0463 170 -329.06631 480 -330.06961 90 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Aurone flavonoids -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -243.02954 50 -271.02469 220 -299.01944 1000 -300.02277 150 -314.04303 190 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Aurone flavonoids -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -199.03918 310 -201.01854 90 -215.03438 60 -243.02946 1000 -244.03294 130 -271.02463 730 -272.02808 100 -299.0195 200 - -NAME: Lasepitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: QPLSCFLMIOADPA-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 190.5650124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 110 -61.98692 300 -78.98451 90 -83.04884 70 -99.04381 410 -129.09081 90 -171.10168 130 -181.12244 60 -185.00716 60 -201.11253 60 -211.13322 90 -213.14891 130 -215.12822 60 -283.26389 230 -311.22235 80 -341.19641 1000 -342.19833 500 -343.24847 260 -344.25192 50 - -NAME: Lasepitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: QPLSCFLMIOADPA-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 190.5650124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01242 160 -61.98692 440 -63.96099 60 -78.98451 120 -79.95594 90 -83.04884 100 -94.97942 50 -96.95869 70 -99.0438 470 -99.08015 70 -125.09586 80 -129.09076 100 -171.10173 150 -181.12245 70 -183.0112 110 -184.01456 130 -185.00711 610 -185.01575 110 -186.0096 60 -201.11226 50 -211.13307 70 -213.1489 120 -283.26389 240 -311.22223 60 -341.19598 1000 -342.1983 570 -343.20084 70 - -NAME: Lasepitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: QPLSCFLMIOADPA-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(O)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 190.5650124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 70 -61.98692 250 -63.96102 60 -79.95595 90 -99.04381 80 -119.04897 70 -183.0112 200 -184.01466 240 -185.00702 1000 -185.0161 190 -186.00995 160 -199.02266 90 - -NAME: Isolaserpitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: KJWFOHVSTFGWGZ-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(O)C32 -RETENTIONTIME: -CCS: 193.2420124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 90 -61.98692 170 -83.04882 50 -99.04379 90 -171.10168 100 -185.00703 60 -201.11249 140 -243.06587 120 -283.26379 130 -341.19641 1000 -342.19827 500 -343.20029 60 -343.24841 70 -345.22772 50 - -NAME: Isolaserpitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: KJWFOHVSTFGWGZ-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(O)C32 -RETENTIONTIME: -CCS: 193.2420124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 140 -61.98692 250 -79.95597 50 -83.04882 90 -99.04379 100 -125.09587 80 -171.10164 110 -183.01118 110 -184.01454 150 -185.00711 630 -185.01572 110 -186.00972 70 -201.11247 130 -243.06583 150 -283.26382 140 -341.1958 1000 -342.19812 560 -343.20081 70 - -NAME: Isolaserpitin -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Angular pyranocoumarins -INCHIKEY: KJWFOHVSTFGWGZ-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(O)C32 -RETENTIONTIME: -CCS: 193.2420124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 50 -61.98692 130 -79.95593 60 -119.04893 70 -183.01114 190 -184.01465 240 -185.00702 1000 -185.01608 190 -186.00996 160 -199.02258 60 - -NAME: 5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Furanoid lignans -INCHIKEY: VRHZMFGDDGFRLP-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(O)=C4 -RETENTIONTIME: -CCS: 189.5096981 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -137.02313 60 -324.1001 80 -342.11029 1000 -343.11395 190 -357.13416 90 - -NAME: 5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Furanoid lignans -INCHIKEY: VRHZMFGDDGFRLP-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(O)=C4 -RETENTIONTIME: -CCS: 189.5096981 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -109.0281 120 -117.03327 50 -121.02819 660 -122.03598 250 -134.03609 110 -135.04393 190 -136.01535 90 -137.02315 670 -147.0439 90 -149.02316 130 -150.03116 60 -151.03883 280 -160.05186 50 -161.02318 150 -162.03145 80 -163.03899 280 -164.04729 110 -175.03899 170 -177.05479 220 -179.03389 230 -191.07056 90 -297.07666 50 -313.10785 100 -324.09973 290 -325.10355 60 -327.08685 140 -341.10263 180 -342.11026 1000 -343.11395 190 - -NAME: 5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Furanoid lignans -INCHIKEY: VRHZMFGDDGFRLP-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(O)=C4 -RETENTIONTIME: -CCS: 189.5096981 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -93.03319 190 -109.02818 170 -117.03324 100 -121.02814 1000 -122.03146 60 -122.03605 60 -123.04382 60 -133.02817 120 -134.03612 70 -135.04391 140 -136.01534 180 -137.02315 430 -147.04399 90 -149.02328 80 -151.03893 100 -161.02332 70 -162.0313 90 -163.03911 110 -175.03908 100 -176.04735 50 - -NAME: (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: LYUZYPKZQDYMEE-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 196.3575291 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 80 -61.98692 1000 -63.96102 60 -78.98451 100 -94.97947 90 -325.18405 430 -326.18741 190 - -NAME: (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: LYUZYPKZQDYMEE-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 196.3575291 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 100 -61.98692 1000 -63.96102 80 -78.98451 100 -94.97945 90 -96.95871 50 -183.01111 50 -325.18405 390 -326.18738 170 - -NAME: (9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: LYUZYPKZQDYMEE-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C)C(OC(=O)C(=CC)C)C32 -RETENTIONTIME: -CCS: 196.3575291 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 100 -61.98692 1000 -63.96101 120 -78.98452 60 -79.95592 60 -94.97946 80 -96.9587 70 -183.01114 460 -184.0139 60 -325.18402 60 - -NAME: 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Angular furanocoumarins -INCHIKEY: IQTTZQQJJBEAIM-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 180.5150122 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 140 -61.98693 300 -146.96475 60 -207.01135 170 -229.08649 310 -285.27057 1000 -286.27316 120 -286.96872 120 -287.22266 60 - -NAME: 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Angular furanocoumarins -INCHIKEY: IQTTZQQJJBEAIM-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 180.5150122 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01242 370 -61.98693 1000 -78.95765 60 -78.98454 60 -79.95595 100 -80.96381 60 -96.95871 90 -107.04893 80 -143.04904 60 -174.03122 330 -175.03984 90 -207.01146 620 -208.01497 50 -216.00577 120 -227.07086 90 -229.08649 560 -230.0899 70 -232.92429 60 -270.92239 110 -285.27048 810 -286.27338 100 -286.96906 90 -287.22266 60 - -NAME: 2-(2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl)propan-2-yl acetate -PRECURSORMZ: 287.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O5 -Ontology: Angular furanocoumarins -INCHIKEY: IQTTZQQJJBEAIM-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(CC32)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 180.5150122 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 300 -61.98693 1000 -63.96104 70 -78.95766 60 -79.95595 310 -80.96379 70 -96.95872 110 -107.04889 60 -143.04901 350 -145.02835 120 -173.02345 60 -174.03125 390 -175.03993 80 -206.02139 50 -207.0114 280 -214.91351 70 -216.00572 90 -229.08647 50 -270.92245 90 - -NAME: dehydroabietic acid -PRECURSORMZ: 299.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O2 -Ontology: Diterpenoids -INCHIKEY: NFWKVWVWBFBAOV-IPNZSQQUSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: 183.1336447 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.20117 1000 -300.20465 210 - -NAME: dehydroabietic acid -PRECURSORMZ: 299.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O2 -Ontology: Diterpenoids -INCHIKEY: NFWKVWVWBFBAOV-IPNZSQQUSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: 183.1336447 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.20132 1000 -300.2048 220 - -NAME: dehydroabietic acid -PRECURSORMZ: 299.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O2 -Ontology: Diterpenoids -INCHIKEY: NFWKVWVWBFBAOV-IPNZSQQUSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: 183.1336447 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01117 1000 -184.01436 370 -185.00723 230 -299.20145 590 -300.20462 80 - -NAME: syringin -PRECURSORMZ: 371.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O9 -Ontology: Phenolic glycosides -INCHIKEY: QJVXKWHHAMZTBY-GCPOEHJPSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 184.812774 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98693 230 -161.0233 130 -176.04691 290 -179.034 150 -191.07048 190 -194.05753 1000 -195.0609 100 -209.08116 900 -210.08455 100 -311.16849 340 -312.17166 140 -333.90375 60 - -NAME: syringin -PRECURSORMZ: 371.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O9 -Ontology: Phenolic glycosides -INCHIKEY: QJVXKWHHAMZTBY-GCPOEHJPSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 184.812774 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98693 240 -161.02328 400 -176.04686 370 -179.03395 590 -180.03726 50 -191.0705 110 -194.05766 1000 -195.0609 100 -209.08121 200 -226.92308 50 -311.16833 350 -312.17181 150 -318.87958 70 - -NAME: syringin -PRECURSORMZ: 371.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O9 -Ontology: Phenolic glycosides -INCHIKEY: QJVXKWHHAMZTBY-GCPOEHJPSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 184.812774 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98693 220 -105.03326 110 -133.02826 70 -151.03885 350 -161.02322 620 -162.02652 50 -176.04691 80 -179.03392 1000 -180.03728 90 -183.01112 340 -194.05756 120 -208.97557 50 -311.16858 50 - -NAME: DAH-3-Keto-4-en -PRECURSORMZ: 263.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O -Ontology: Linear diarylheptanoids -INCHIKEY: UDNMYDZHPMNIEQ-RIYZIHGNSA-N -SMILES: O=C(C=CCCC=1C=CC=CC1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 183.917096 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 300 -61.98693 190 -96.95871 460 -119.94568 70 -264.15982 160 -265.1478 1000 - -NAME: DAH-3-Keto-4-en -PRECURSORMZ: 263.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O -Ontology: Linear diarylheptanoids -INCHIKEY: UDNMYDZHPMNIEQ-RIYZIHGNSA-N -SMILES: O=C(C=CCCC=1C=CC=CC1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 183.917096 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 290 -61.98693 210 -96.95869 1000 -264.15994 90 -265.14786 370 - -NAME: DAH-3-Keto-4-en -PRECURSORMZ: 263.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O -Ontology: Linear diarylheptanoids -INCHIKEY: UDNMYDZHPMNIEQ-RIYZIHGNSA-N -SMILES: O=C(C=CCCC=1C=CC=CC1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 183.917096 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 180 -61.98693 180 -79.95596 100 -96.95869 1000 - -NAME: 3-Epilupeol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-ISZJTHHZSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01242 120 -61.98693 1000 -78.98451 110 -79.95595 60 -80.96378 100 -83.04882 310 -94.97947 600 -96.95871 340 -119.94567 90 -121.02823 190 -150.98769 70 -168.99835 90 -175.04214 70 -221.08484 70 -255.23265 620 -256.23605 100 -283.26404 410 -284.26743 70 -325.18408 460 -326.18747 60 -339.19965 900 -340.203 200 -425.25882 170 -425.30579 70 -427.28503 60 - -NAME: 3-Epilupeol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-ISZJTHHZSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01242 120 -61.98693 1000 -78.98454 100 -79.95597 140 -80.96379 110 -81.03317 70 -83.04883 240 -94.97944 610 -96.95872 500 -121.02822 130 -150.98773 90 -175.04218 70 -183.0112 100 -255.23264 400 -256.23602 60 -283.26398 250 -325.18414 360 -339.19965 690 -340.20279 160 -425.25723 70 - -NAME: 3-Epilupeol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-ISZJTHHZSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01243 110 -61.98694 1000 -63.96103 110 -78.98453 70 -79.95596 400 -80.9638 80 -81.03318 120 -83.04884 120 -94.97948 550 -96.95872 550 -150.98769 70 -175.04222 50 -183.01117 990 -184.01437 50 -197.02693 70 -325.18414 60 -339.19971 90 - -NAME: ginnalin A -PRECURSORMZ: 467.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: Galloyl esters -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -123.00743 70 -124.0153 90 -125.02316 190 -151.00256 100 -168.00546 170 -169.0132 1000 -170.0166 60 -211.02411 90 -297.06116 400 -298.06451 50 -315.07211 670 -316.07507 90 -467.08243 590 -468.08585 120 - -NAME: ginnalin A -PRECURSORMZ: 467.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: Galloyl esters -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.0125 60 -123.00747 200 -124.01527 300 -125.02309 640 -151.00247 170 -168.00548 200 -169.01326 1000 -170.01662 60 -211.02408 80 -297.06116 180 -315.07208 330 - -NAME: ginnalin A -PRECURSORMZ: 467.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: Galloyl esters -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -95.01249 70 -107.01251 430 -111.00743 60 -123.00749 290 -124.01531 560 -125.02313 1000 -126.02649 50 -139.00244 70 -140.01028 100 -169.01318 200 - -NAME: isofraxidin -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: 7-hydroxycoumarins -INCHIKEY: HOEVRHHMDJKUMZ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 148.1113949 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -190.9976 600 -192.00104 60 -206.02127 1000 -207.02455 110 - -NAME: isofraxidin -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: 7-hydroxycoumarins -INCHIKEY: HOEVRHHMDJKUMZ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 148.1113949 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.00262 100 -190.9976 1000 -192.00104 90 -206.02129 380 - -NAME: isofraxidin -PRECURSORMZ: 221.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O5 -Ontology: 7-hydroxycoumarins -INCHIKEY: HOEVRHHMDJKUMZ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 148.1113949 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.01251 160 -119.0125 70 -135.00754 390 -163.00262 770 -164.006 60 -190.99763 1000 -192.00105 90 - -NAME: isorhapontigenin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: ANNNBEZJTNCXHY-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 180.4227466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -224.04739 90 -241.05025 1000 -242.05647 250 -255.23259 150 -257.0816 140 - -NAME: isorhapontigenin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: ANNNBEZJTNCXHY-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 180.4227466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -224.04741 50 -241.05025 1000 -242.05385 150 - -NAME: isorhapontigenin -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: ANNNBEZJTNCXHY-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 180.4227466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -185.05991 140 -196.05231 50 -197.06006 280 -199.03918 290 -213.05504 340 -241.05025 1000 -242.05371 140 - -NAME: [2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: BAHUBXAYVOCLNA-WDZFZDKYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(OC(=O)C(=CC)C)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 203.9563358 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95876 160 -99.04378 910 -101.05943 1000 -189.01848 60 - -NAME: [2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: BAHUBXAYVOCLNA-WDZFZDKYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(OC(=O)C(=CC)C)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 203.9563358 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95873 210 -99.04382 710 -101.05945 1000 -189.01842 60 - -NAME: [2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: BAHUBXAYVOCLNA-WDZFZDKYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(OC(=O)C(=CC)C)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 203.9563358 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 70 -61.98694 60 -79.95595 100 -94.97949 100 -96.95872 570 -99.04382 430 -101.05944 1000 -119.04897 50 -161.02338 120 -175.03903 70 -189.01845 70 -208.91223 60 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: 8-prenylated xanthones -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.02448 60 -283.02438 220 -339.08691 50 -395.14954 1000 -396.15271 220 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: 8-prenylated xanthones -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -270.01672 100 -271.02451 250 -283.02441 1000 -284.02814 140 -297.04019 160 -309.04028 120 -326.07901 50 -337.07141 60 -339.08682 150 -351.08719 350 -352.09119 80 -395.14972 600 -396.15292 140 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: 8-prenylated xanthones -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -227.03445 60 -242.02162 110 -243.02934 70 -255.02954 160 -267.0296 90 -269.04532 70 -270.01675 120 -271.02454 220 -281.04517 160 -282.01672 110 -283.02441 1000 -284.02811 130 -295.02429 140 -296.03094 50 -297.03992 190 -307.0246 190 -308.03076 50 -309.04007 160 -311.09189 60 -337.07147 60 -351.08688 340 -352.09076 60 - -NAME: licochalcone B -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Retrochalcones -INCHIKEY: DRDRYGIIYOPBBZ-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 187.7326432 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -150.03116 1000 -151.03453 80 -177.0186 110 -270.05344 630 -271.05685 100 -285.07687 110 - -NAME: licochalcone B -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Retrochalcones -INCHIKEY: DRDRYGIIYOPBBZ-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 187.7326432 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.03117 1000 -151.03455 80 -177.01857 90 -270.05334 100 - -NAME: licochalcone B -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Retrochalcones -INCHIKEY: DRDRYGIIYOPBBZ-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 187.7326432 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03332 60 -121.02832 170 -149.02332 360 -150.03122 1000 -151.03453 80 -177.01849 80 - -NAME: homoorientin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid C-glycosides -INCHIKEY: ODBRNZZJSYPIDI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.8924295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -285.04019 90 -297.04001 100 -298.04715 60 -299.05557 130 -327.05048 1000 -328.05396 170 -339.05032 90 -357.0614 550 -358.06451 100 - -NAME: homoorientin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid C-glycosides -INCHIKEY: ODBRNZZJSYPIDI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.8924295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -133.02818 60 -284.03217 80 -285.03995 270 -297.03995 420 -298.04742 320 -299.05563 930 -300.05896 140 -311.05582 140 -327.05063 1000 -328.05396 170 -339.05051 260 -357.06113 300 -358.06464 60 - -NAME: homoorientin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid C-glycosides -INCHIKEY: ODBRNZZJSYPIDI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.8924295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005745; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -77.03825 90 -79.01747 80 -109.02814 160 -121.02818 150 -133.02823 1000 -134.03139 60 -135.04382 160 -161.02321 110 -163.0025 160 -163.03893 120 -165.01819 150 -175.03903 150 -177.01839 70 -199.03925 110 -201.01845 70 -211.03925 50 -213.05502 70 -225.05508 90 -241.05016 60 -253.05032 90 -255.02946 60 -269.04538 110 -284.03238 150 -285.03983 140 -297.04013 400 -298.04755 310 -299.05566 470 -300.05914 70 -311.05591 120 -327.05069 50 - -NAME: [(1S)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate -PRECURSORMZ: 449.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: LPLWWIHUJXWQSS-VIOLRBFZSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 214.0387938 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -94.97945 130 -96.95869 80 -121.02816 1000 -122.03152 70 -284.03232 220 -285.03976 950 -286.04346 560 -287.04529 80 -448.09622 70 - -NAME: [(1S)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate -PRECURSORMZ: 449.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: LPLWWIHUJXWQSS-VIOLRBFZSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 214.0387938 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 60 -94.97946 160 -96.95869 110 -121.02814 940 -122.0315 60 -284.03217 610 -285.03885 1000 -286.04346 530 -287.04541 80 - -NAME: [(1S)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl benzoate -PRECURSORMZ: 449.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: LPLWWIHUJXWQSS-VIOLRBFZSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 214.0387938 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01241 160 -61.98692 50 -63.02259 160 -63.96101 80 -65.00185 110 -79.95592 210 -83.01244 110 -94.97948 430 -96.95869 330 -107.01249 230 -110.97442 110 -121.02815 760 -122.03151 60 -133.02818 330 -134.03136 70 -134.03629 70 -135.04405 70 -149.02347 70 -151.00247 300 -152.00571 70 -175.03915 70 -199.0394 100 -211.03943 80 -227.03444 130 -228.03772 60 -255.0295 80 -256.03705 210 -257.04083 120 -284.0321 1000 -285.03674 910 -286.04333 270 - -NAME: 8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one -PRECURSORMZ: 289.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: Coumarins and derivatives -INCHIKEY: DBPWCIPDCMVUFT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C(OC)C(O)C(=C)C -RETENTIONTIME: -CCS: 174.7222179 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 66 -59.01242 400 -61.98693 460 -63.94325 440 -63.96101 90 -64.95109 120 -71.01242 60 -73.02808 90 -78.9845 230 -79.95592 240 -80.96378 310 -94.97949 320 -96.95872 1000 -101.0053 50 -103.02097 60 -110.93893 150 -110.9567 130 -110.97443 160 -116.04929 60 -118.0081 80 -121.02818 370 -121.99044 100 -122.03152 80 -126.95158 50 -133.03165 220 -146.96472 130 -154.91754 120 -159.0441 90 -160.84091 360 -162.83797 240 -165.00385 90 -165.05817 180 -172.95735 50 -176.03432 60 -185.04475 80 -187.03928 90 -189.05487 60 -189.85349 80 -191.03418 90 -197.0304 470 -202.93268 70 -207.01152 120 -208.01482 100 -213.01874 80 -217.04999 90 -228.96571 80 -229.01369 320 -230.89461 120 -232.92416 90 -248.08006 80 -256.96078 70 -270.92212 450 -271.92212 100 -272.90161 70 -287.97144 90 -288.80261 80 -288.93304 50 -289.0358 50 -289.05396 160 -289.11084 70 -289.18118 70 -289.8006 70 -289.90573 110 -290.12668 120 -291.19693 160 -306.94327 370 -307.94299 80 - -NAME: 8-(2-hydroxy-1-methoxy-3-methylbut-3-enyl)-7-methoxychromen-2-one -PRECURSORMZ: 289.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: Coumarins and derivatives -INCHIKEY: DBPWCIPDCMVUFT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C(OC)C(O)C(=C)C -RETENTIONTIME: -CCS: 174.7222179 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -56.97902 70 -59.01242 340 -61.98693 460 -63.94325 490 -63.96102 120 -64.9511 110 -71.01241 60 -73.02808 80 -78.96674 50 -78.98451 180 -79.95594 370 -80.96378 350 -94.97947 280 -95.93312 70 -96.9587 1000 -101.00532 60 -103.02093 70 -110.93891 110 -110.95669 110 -110.97446 130 -116.04922 60 -118.0081 80 -121.0282 210 -121.99046 80 -122.03157 50 -133.03178 150 -159.04398 110 -160.84096 290 -161.02316 70 -162.83803 210 -184.00081 80 -185.89175 50 -187.03911 80 -189.85352 60 -191.03392 60 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170 -161.02325 90 -162.83801 110 -184.00073 50 -185.89172 50 -187.03911 80 -214.91354 80 -229.01373 70 -270.92233 420 -271.92218 90 -272.90146 80 -287.88843 110 - -NAME: cordycepin -PRECURSORMZ: 250.0945587158203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: OFEZSBMBBKLLBJ-BAJZRUMYSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1 -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98448 60 -79.95592 100 -80.96374 1000 -110.95663 350 -112.93591 60 -134.0459 830 -186.9552 430 -250.09407 110 - -NAME: cordycepin -PRECURSORMZ: 250.0945587158203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: OFEZSBMBBKLLBJ-BAJZRUMYSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1 -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.9845 90 -79.95595 190 -80.96376 1000 -110.95662 220 -112.93586 60 -134.04588 920 -184.0007 60 -186.9552 100 - -NAME: cordycepin -PRECURSORMZ: 250.0945587158203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: OFEZSBMBBKLLBJ-BAJZRUMYSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1 -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005790; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.96099 80 -78.9845 140 -79.95593 390 -80.96375 740 -92.02397 50 -107.03494 120 -110.95665 60 -134.04588 1000 -135.04921 50 - -NAME: 3-deoxysappanchalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Cinnamylphenols -INCHIKEY: PACBGANPVNHGNP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2OC -RETENTIONTIME: -CCS: 163.7069868 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -108.02033 280 -112.93592 60 -120.02034 320 -149.05959 120 -161.02321 130 -175.03897 290 -209.06004 60 -237.05522 460 -238.05864 70 -269.08163 1000 -270.08514 170 - -NAME: 3-deoxysappanchalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Cinnamylphenols -INCHIKEY: PACBGANPVNHGNP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2OC -RETENTIONTIME: -CCS: 163.7069868 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -92.02536 440 -93.03316 150 -95.01246 80 -108.02029 990 -109.02369 60 -110.9566 100 -112.93591 100 -120.02034 1000 -121.02367 60 -132.02037 90 -133.02826 370 -134.03613 100 -149.05959 200 -161.02325 550 -175.039 390 -209.06004 230 -237.05515 770 -238.0587 120 -253.05043 70 -269.08173 440 -270.08496 70 - -NAME: 3-deoxysappanchalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Cinnamylphenols -INCHIKEY: PACBGANPVNHGNP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2OC -RETENTIONTIME: -CCS: 163.7069868 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -92.02537 740 -93.03315 110 -95.01245 170 -108.02031 390 -110.95667 90 -117.03329 50 -120.02035 210 -123.04381 110 -132.02037 120 -133.02815 1000 -134.03114 70 -134.03656 50 -161.02333 320 -208.05217 60 -209.06017 90 -237.05515 120 -253.05019 60 - -NAME: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear pyranocoumarins -INCHIKEY: WYMMNGQSPNWCIK-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C -RETENTIONTIME: -CCS: 180.9505426 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -281.08145 50 -311.12851 1000 -312.13208 190 - -NAME: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear pyranocoumarins -INCHIKEY: WYMMNGQSPNWCIK-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C -RETENTIONTIME: -CCS: 180.9505426 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -197.05984 50 -227.03442 70 -241.05025 70 -281.08179 440 -282.08508 80 -293.11823 80 -295.09732 200 -296.10434 110 -311.12863 1000 -312.13208 200 - -NAME: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear pyranocoumarins -INCHIKEY: WYMMNGQSPNWCIK-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C -RETENTIONTIME: -CCS: 180.9505426 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -197.06003 120 -227.03444 90 -237.09158 90 -241.05009 160 -251.10718 50 -253.05028 130 -253.08647 60 -255.06602 70 -281.08145 1000 -282.08508 170 -295.09711 320 -296.10065 70 - -NAME: 7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: YTDNHMHONBWCBV-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C3OC3C(=C)C -RETENTIONTIME: -CCS: 171.3248466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -94.97947 220 -220.85289 80 -244.07376 80 -255.2326 1000 -256.23599 270 - -NAME: 7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: YTDNHMHONBWCBV-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C3OC3C(=C)C -RETENTIONTIME: -CCS: 171.3248466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.93821 70 -79.95593 140 -80.96375 80 -94.97948 910 -95.91533 70 -96.95873 140 -97.91123 80 -122.95668 50 -194.92174 60 -220.85284 160 -222.84979 90 -243.06584 50 -244.07378 100 -255.2326 1000 -256.23602 280 - -NAME: 7-methoxy-8-(3-prop-1-en-2-yloxiran-2-yl)chromen-2-one -PRECURSORMZ: 257.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: Coumarins and derivatives -INCHIKEY: YTDNHMHONBWCBV-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C3OC3C(=C)C -RETENTIONTIME: -CCS: 171.3248466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.9382 110 -79.95594 340 -80.96378 70 -94.97947 1000 -95.91532 90 -96.9587 140 -97.91121 80 -122.95669 60 - -NAME: [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 437.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O11 -Ontology: Phenolic glycosides -INCHIKEY: MFOVLHFTNQGRLH-BFMVXSJESA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 196.807259 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109.02815 110 -153.01819 1000 -154.02147 70 - -NAME: [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 437.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O11 -Ontology: Phenolic glycosides -INCHIKEY: MFOVLHFTNQGRLH-BFMVXSJESA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 196.807259 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109.02816 440 -153.0181 1000 -154.02148 70 - -NAME: [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 437.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O11 -Ontology: Phenolic glycosides -INCHIKEY: MFOVLHFTNQGRLH-BFMVXSJESA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 196.807259 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109.02818 1000 -110.03151 50 -153.01808 220 - -NAME: fraxin -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: CRSFLLTWRCYNNX-QBNNUVSCSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 180.8432736 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -190.9977 70 -192.00557 260 -206.02133 240 -207.02905 1000 -208.03244 100 - -NAME: fraxin -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: CRSFLLTWRCYNNX-QBNNUVSCSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 180.8432736 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -190.99771 470 -192.00558 1000 -193.00842 80 -206.02133 350 -207.02911 720 -208.03253 70 - -NAME: fraxin -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: CRSFLLTWRCYNNX-QBNNUVSCSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 180.8432736 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.01253 60 -135.00752 170 -163.00262 370 -190.9977 680 -192.00558 1000 -193.00864 80 - -NAME: [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: XFLTYUCKJRFDOU-XPMKZLBQSA-N -SMILES: O=C(OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.2981091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -123.00748 90 -125.02312 160 -166.99747 100 -168.00558 80 -169.01315 1000 -170.01645 60 -295.04568 110 -313.05637 150 -465.06702 80 - -NAME: [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: XFLTYUCKJRFDOU-XPMKZLBQSA-N -SMILES: O=C(OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.2981091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.00748 180 -124.0153 100 -125.02311 590 -168.00548 60 -169.01317 1000 -170.01648 60 -313.05634 120 - -NAME: [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: XFLTYUCKJRFDOU-XPMKZLBQSA-N -SMILES: O=C(OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.2981091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -95.01247 80 -107.01249 180 -123.0075 120 -124.01532 130 -125.02313 1000 -126.02648 50 -169.01317 190 - -NAME: Tulipinolide -PRECURSORMZ: 289.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O4 -Ontology: Germacranolides and derivatives -INCHIKEY: UPNVKIZABMRHNR-BZLPTDEHSA-N -SMILES: O=C1OC2C=C(C)CCC=C(C)CC(OC(=O)C)C2C1=C -RETENTIONTIME: -CCS: 173.7209516 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -57.03313 80 -59.0124 1000 -61.98692 220 -71.01241 50 -78.9845 180 -79.95593 250 -80.96377 130 -83.04881 90 -85.02808 110 -94.97947 170 -95.04884 50 -96.95869 500 -111.04377 70 -159.08037 50 -160.84093 180 -162.83798 110 -169.15878 50 -185.09619 60 -191.03403 60 -201.09131 90 -207.01141 70 -208.01492 60 -215.12814 60 -227.20107 80 -229.08644 120 -232.92413 60 -241.21696 90 -245.08141 60 -247.09714 50 -257.08157 420 -258.08524 70 -259.17001 160 -261.07672 80 -261.11285 70 -270.92233 250 -271.17017 60 -271.92212 50 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-207.01134 90 -208.01489 80 -229.08643 190 -241.21704 60 -257.0816 250 -259.17004 240 -261.07654 60 -270.92236 410 -271.17017 80 -271.92212 90 -272.90146 60 -274.08447 470 -275.08813 70 -289.07199 70 -289.10736 60 -289.18146 80 -291.1994 70 -306.94336 60 - -NAME: Tulipinolide -PRECURSORMZ: 289.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O4 -Ontology: Germacranolides and derivatives -INCHIKEY: UPNVKIZABMRHNR-BZLPTDEHSA-N -SMILES: O=C1OC2C=C(C)CCC=C(C)CC(OC(=O)C)C2C1=C -RETENTIONTIME: -CCS: 173.7209516 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -57.03315 150 -59.01241 1000 -61.98692 350 -63.96101 200 -68.99677 60 -69.03318 90 -71.01244 60 -78.98452 150 -79.95596 1000 -80.96378 220 -81.03318 60 -83.04882 120 -85.02809 90 -93.0332 110 -94.97943 250 -95.04886 80 -96.95869 800 -107.04881 70 -108.0203 70 -111.04379 50 -121.02818 50 -133.06465 80 -135.04388 140 -143.04901 110 -144.05208 60 -147.04396 80 -148.01547 70 -157.06479 50 -159.04414 50 -160.84096 130 -161.0233 90 -162.83803 80 -163.03906 80 -171.04422 70 -173.05974 80 -175.03912 60 -185.05984 130 -185.0961 60 -189.01843 60 -199.03925 100 -201.05502 50 -201.09131 100 -214.91339 90 -229.0865 80 -259.17001 150 -270.92236 390 -271.92209 90 -272.90152 70 -287.8884 100 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: 4-prenylated xanthones -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 215.763514 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -339.08691 430 -340.0907 80 -351.08725 1000 -352.09058 190 -377.13922 280 -378.14258 60 -394.14191 290 -395.1452 60 -409.16559 260 -410.16876 60 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: 4-prenylated xanthones -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 215.763514 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -311.09244 90 -339.08685 450 -340.09067 80 -351.08725 1000 -352.09052 200 -375.1236 60 -377.1391 230 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: 4-prenylated xanthones -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 215.763514 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -242.02161 130 -255.02957 270 -256.03711 140 -267.02975 360 -268.03729 240 -282.01678 370 -283.02356 130 -295.02435 520 -296.03098 170 -306.05328 50 -307.02457 1000 -308.02954 230 -311.09219 590 -312.09579 90 -319.06088 150 -321.03995 50 -331.06067 110 -335.05539 60 -339.08707 140 -351.08691 570 -352.09073 110 -375.12317 180 -377.13879 50 - -NAME: 3-Genistein-8-C-glucoside -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid C-glycosides -INCHIKEY: HIWJJOYYZFELEZ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 200.8468654 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.06082 210 -311.05585 1000 -312.05933 170 -431.09775 80 - -NAME: 3-Genistein-8-C-glucoside -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid C-glycosides -INCHIKEY: HIWJJOYYZFELEZ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 200.8468654 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.06082 1000 -284.06433 150 -311.05591 700 -312.05936 120 - -NAME: 3-Genistein-8-C-glucoside -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid C-glycosides -INCHIKEY: HIWJJOYYZFELEZ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 200.8468654 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -77.03825 130 -79.01751 80 -105.03322 130 -121.02818 90 -123.04385 60 -133.02823 350 -135.04393 250 -149.02324 140 -159.04402 80 -196.05217 60 -197.0602 60 -224.04741 160 -237.05545 60 -238.06305 70 -239.07108 100 -253.05037 70 -255.06589 50 -283.06085 1000 -284.06439 150 -293.04535 60 - -NAME: ginkgolide B -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Ginkgolides and bilobalides -INCHIKEY: SQOJOAFXDQDRGF-AIFBQCQPSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -72.99172 280 -97.02821 50 -113.02319 880 -125.02318 1000 -126.02654 50 -141.01817 110 -232.11026 60 -261.14948 110 -287.12875 60 -305.13943 60 -349.12909 80 -367.13965 390 -368.14301 70 - -NAME: ginkgolide B -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Ginkgolides and bilobalides -INCHIKEY: SQOJOAFXDQDRGF-AIFBQCQPSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.0332 120 -72.99172 320 -97.02818 120 -113.02317 920 -125.02318 1000 -141.0182 90 - -NAME: ginkgolide B -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Ginkgolides and bilobalides -INCHIKEY: SQOJOAFXDQDRGF-AIFBQCQPSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03317 190 -69.03321 640 -71.01246 50 -71.04887 60 -72.99173 520 -73.02811 50 -85.02813 230 -97.02819 390 -113.02316 1000 -125.02319 660 -141.01822 70 - -NAME: (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile -PRECURSORMZ: 258.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17NO6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: ZMELGIPFIBWPHX-GMLQCYRESA-N -SMILES: N#CC(=CCOC1OC(CO)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 170.1172608 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 100 -71.01248 340 -73.02814 110 -85.02814 160 -101.02313 130 -113.02319 130 -219.84496 70 -221.84201 190 -256.23627 1000 -257.23926 180 - -NAME: (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile -PRECURSORMZ: 258.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17NO6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: ZMELGIPFIBWPHX-GMLQCYRESA-N -SMILES: N#CC(=CCOC1OC(CO)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 170.1172608 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01753 90 -57.03316 80 -59.01245 310 -61.98699 70 -71.01247 810 -73.02813 250 -78.98453 70 -83.0125 110 -85.02814 460 -94.97952 50 -95.0125 90 -99.00739 70 -101.02314 220 -113.0232 170 -175.04237 90 -219.84499 220 -220.84476 60 -221.84203 580 -223.83899 60 -256.2363 1000 -257.23923 180 - -NAME: (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile -PRECURSORMZ: 258.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17NO6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: ZMELGIPFIBWPHX-GMLQCYRESA-N -SMILES: N#CC(=CCOC1OC(CO)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 170.1172608 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -55.01754 290 -57.03319 190 -59.01244 630 -61.987 180 -63.96108 180 -71.01247 1000 -72.99173 50 -73.02811 250 -74.02333 80 -78.98454 120 -79.95596 120 -83.0125 130 -85.02817 480 -87.00739 50 -94.97952 130 -95.01253 70 -101.02315 110 -175.04239 190 -184.87573 180 -186.8727 130 -202.88669 120 -204.88342 70 -219.84499 380 -220.84486 90 -221.84204 980 -223.83885 100 - -NAME: Kanakugiol -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: 2'-Hydroxychalcones -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02977 60 -298.04822 80 -313.07178 1000 -314.07507 170 - -NAME: Kanakugiol -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: 2'-Hydroxychalcones -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -255.0298 930 -256.03308 130 -270.05328 150 -283.02478 600 -284.02817 90 -298.04825 270 -313.07184 1000 -314.07507 180 - -NAME: Kanakugiol -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: 2'-Hydroxychalcones -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -171.0443 130 -227.03468 220 -255.02979 1000 -256.03308 140 -283.02478 80 - -NAME: 1,4-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: GUEIZVNYDFNHJU-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=C(O)C13 -RETENTIONTIME: -CCS: 157.52755 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.02065 60 -211.0392 390 -223.02757 590 -224.0274 90 -239.03444 1000 -240.04199 520 -241.04988 50 - -NAME: 1,4-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: GUEIZVNYDFNHJU-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=C(O)C13 -RETENTIONTIME: -CCS: 157.52755 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -91.02065 90 -195.04414 70 -211.03918 1000 -212.04251 130 -223.02757 610 -224.02736 100 -239.03444 610 -240.04195 260 - -NAME: 1,4-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: GUEIZVNYDFNHJU-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C=3C(O)=CC=C(O)C13 -RETENTIONTIME: -CCS: 157.52755 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -74.98936 190 -91.02065 80 -92.99989 90 -149.00833 100 -167.04915 190 -195.04416 110 -210.03137 220 -211.03922 1000 -212.0425 130 -223.02757 230 -239.03453 60 - -NAME: (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide -PRECURSORMZ: 250.21762084960943 -PRECURSORTYPE: [M-H]- -FORMULA: C16H29NO -Ontology: N-acyl amines -INCHIKEY: BBRMJCAPNGJKEM-AQASXUMVSA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 191.7421671 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF005989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -63.96104 50 -78.98454 270 -79.95596 200 -96.95879 310 -120.95885 70 -126.09119 1000 -130.94249 60 -151.11176 50 -153.07854 60 -153.12738 100 -170.08128 780 -179.09424 90 -184.00095 200 -184.50253 370 -184.99817 160 -248.58147 620 -249.07811 260 -249.1514 90 -249.57945 60 -250.14432 100 -250.18092 390 -251.09593 60 -251.13199 680 -251.18437 60 -252.19652 70 - -NAME: (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide -PRECURSORMZ: 250.21762084960943 -PRECURSORTYPE: [M-H]- -FORMULA: C16H29NO -Ontology: N-acyl amines -INCHIKEY: BBRMJCAPNGJKEM-AQASXUMVSA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 191.7421671 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF005990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01754 70 -63.96104 80 -78.98454 200 -79.95598 290 -96.9588 660 -120.95881 70 -126.09119 1000 -130.94244 70 -153.12733 50 -170.0813 190 -177.49471 60 -179.09433 100 -184.00092 330 -184.50258 620 -184.99785 300 -185.50003 60 -248.58139 90 -250.14424 90 -250.18085 130 -251.13196 280 - -NAME: (2E,4E)-N-(2-methylpropyl)dodeca-2,4-dienamide -PRECURSORMZ: 250.21762084960943 -PRECURSORTYPE: [M-H]- -FORMULA: C16H29NO -Ontology: N-acyl amines -INCHIKEY: BBRMJCAPNGJKEM-AQASXUMVSA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 191.7421671 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF005991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01753 100 -59.01246 60 -63.96106 180 -78.98457 140 -79.95601 770 -81.95182 60 -96.9588 1000 -126.09122 290 -130.9425 50 -184.00095 170 -184.50256 310 -184.99802 160 - -NAME: Rotenone -PRECURSORMZ: 393.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 199.3214263 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -161.02325 890 -162.02649 70 -175.07544 180 -176.04684 510 -190.06262 60 -201.05484 180 -202.06316 60 -363.08685 1000 -364.09042 200 -377.10245 50 -378.10992 210 -393.13394 160 - -NAME: Rotenone -PRECURSORMZ: 393.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 199.3214263 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -161.02322 1000 -162.02644 80 -175.07539 80 -176.04678 130 -201.05481 70 -363.08698 170 - -NAME: Rotenone -PRECURSORMZ: 393.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 199.3214263 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02821 140 -161.02322 1000 -162.02654 80 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: 3'-prenylated flavanones -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -136.0154 110 -151.00258 70 -152.01041 270 -164.01053 890 -165.01495 50 -363.1236 160 -406.17831 80 -421.20184 1000 -422.20578 300 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: 3'-prenylated flavanones -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.01259 100 -108.02039 180 -124.01536 90 -136.0154 470 -151.00264 140 -152.01047 270 -164.01056 1000 -165.01776 70 -363.12399 200 -364.12766 50 -421.202 100 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: 3'-prenylated flavanones -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -63.02262 160 -65.00191 180 -80.02541 240 -83.0125 110 -107.0126 210 -108.02042 1000 -124.01537 130 -136.0154 530 -151.00266 120 -164.0106 190 -165.01862 60 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -135.04395 210 -155.03395 100 -161.02342 190 -173.04468 1000 -174.04799 60 -179.03412 910 -180.03751 70 -191.0553 450 -335.07712 60 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.03329 160 -111.04395 90 -135.04399 810 -136.04732 60 -137.02327 110 -155.03395 170 -161.02342 380 -173.04457 1000 -174.04796 70 -179.03413 880 -180.03746 80 -191.05542 630 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -67.01755 60 -85.02816 80 -93.03327 350 -111.04395 100 -133.02832 190 -134.03625 100 -135.04401 1000 -136.04732 70 -161.02341 180 -173.04457 140 -179.03409 70 -191.0554 180 - -NAME: 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione -PRECURSORMZ: 319.0014953613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H9ClO6 -Ontology: Hydroxyanthraquinones -INCHIKEY: GPTPSPAFUZTDEG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 176.8673397 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02979 70 -283.02463 60 -319.00119 1000 -320.00461 150 -320.9982 90 - -NAME: 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione -PRECURSORMZ: 319.0014953613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H9ClO6 -Ontology: Hydroxyanthraquinones -INCHIKEY: GPTPSPAFUZTDEG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 176.8673397 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -226.02678 120 -227.03473 110 -255.02977 560 -256.03317 70 -283.02466 190 -291.00644 50 -319.00122 1000 -320.00461 150 -320.99817 60 - -NAME: 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione -PRECURSORMZ: 319.0014953613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H9ClO6 -Ontology: Hydroxyanthraquinones -INCHIKEY: GPTPSPAFUZTDEG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 176.8673397 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -170.03651 90 -171.04443 80 -197.02365 130 -198.03159 430 -199.0399 200 -225.01901 100 -226.02679 1000 -227.03473 640 -228.03806 70 -254.02197 160 -255.02989 520 -256.03323 70 -291.00665 60 -319.00143 70 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95869 130 -239.03435 1000 -240.03766 140 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95869 140 -211.03928 70 -239.03432 1000 -240.03772 140 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -96.95868 470 -167.04912 280 -183.04422 60 -195.04411 450 -196.04749 60 -210.03133 190 -211.03918 790 -212.04243 100 -238.02646 160 -239.03438 1000 -240.03769 140 - -NAME: (30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol -PRECURSORMZ: 915.6777954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C51H96O13 -Ontology: Polyterpenoids -INCHIKEY: MONOOAYGIBRELN-REQVTYDXSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 316.4161639 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01246 870 -83.01253 50 -85.02817 80 -89.02311 920 -101.02311 1000 -113.02312 300 -119.03373 570 - -NAME: (30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol -PRECURSORMZ: 915.6777954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C51H96O13 -Ontology: Polyterpenoids -INCHIKEY: MONOOAYGIBRELN-REQVTYDXSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 316.4161639 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01245 1000 -83.01252 80 -85.02815 160 -89.0231 480 -95.01252 60 -101.02312 570 -113.02311 190 -119.03372 140 - -NAME: (30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol -PRECURSORMZ: 915.6777954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C51H96O13 -Ontology: Polyterpenoids -INCHIKEY: MONOOAYGIBRELN-REQVTYDXSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 316.4161639 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01246 1000 -72.99173 80 -83.0125 50 -85.02818 210 -89.02312 90 -101.02316 120 - -NAME: jaeschkeanadiol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: SUAPQGLGNKUSLY-LJISPDSOSA-N -SMILES: OC1CC(=CCC2(C)CCC(O)(C(C)C)C12)C -RETENTIONTIME: -CCS: 156.6798281 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95602 170 -80.96384 640 -94.9795 50 -96.95881 70 -110.95675 1000 -112.93602 140 -112.9525 80 -156.90826 70 -223.02802 90 - -NAME: jaeschkeanadiol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: SUAPQGLGNKUSLY-LJISPDSOSA-N -SMILES: OC1CC(=CCC2(C)CCC(O)(C(C)C)C12)C -RETENTIONTIME: -CCS: 156.6798281 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98458 50 -79.95602 200 -80.96384 470 -96.95882 70 -110.95674 1000 -112.93602 120 -112.95251 70 -223.02792 70 - -NAME: jaeschkeanadiol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: SUAPQGLGNKUSLY-LJISPDSOSA-N -SMILES: OC1CC(=CCC2(C)CCC(O)(C(C)C)C12)C -RETENTIONTIME: -CCS: 156.6798281 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -76.95116 50 -78.98457 60 -79.95602 290 -80.96384 330 -95.93322 150 -96.9588 80 -110.95675 1000 -112.93602 80 -112.95251 60 - -NAME: (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: XGPBRZDOJDLKOT-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 201.9824804 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01246 250 -61.98698 90 -78.98457 100 -79.95601 320 -80.96384 490 -94.9795 290 -96.9588 1000 -98.95459 70 -99.04383 90 -110.95676 110 -110.97446 160 -112.93603 80 -126.95175 180 -181.01675 100 -186.95547 160 -201.01871 150 -202.02206 120 -243.06613 50 -243.84427 70 -247.83882 70 -265.14792 180 -286.96896 70 - -NAME: (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: XGPBRZDOJDLKOT-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 201.9824804 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01246 210 -61.98697 70 -63.96107 60 -78.98457 80 -79.95602 420 -80.96384 500 -94.97951 250 -96.95881 1000 -98.95457 70 -99.04384 60 -110.95675 90 -110.97446 130 -112.93605 70 -126.95175 120 -176.01059 70 -186.95546 50 -201.01874 140 -202.02203 120 -243.84431 70 -265.14792 100 - -NAME: (10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Angular pyranocoumarins -INCHIKEY: XGPBRZDOJDLKOT-WDZFZDKYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 201.9824804 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01246 150 -61.98697 70 -63.96107 100 -78.98458 50 -79.95602 680 -80.96384 430 -94.97951 220 -96.95881 1000 -98.95457 70 -110.95676 60 -110.97447 110 -118.94081 70 -176.01065 60 -179.88167 90 -185.89182 80 -201.01877 100 -202.02202 80 - -NAME: barceloneic acid A -PRECURSORMZ: 319.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O7 -Ontology: Diphenylethers -INCHIKEY: ULPVIBVOKQAXJB-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C -RETENTIONTIME: -CCS: 189.1475521 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.04388 50 -257.08167 90 -260.0687 1000 -261.07251 170 -275.09256 180 -319.00125 50 - -NAME: barceloneic acid A -PRECURSORMZ: 319.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O7 -Ontology: Diphenylethers -INCHIKEY: ULPVIBVOKQAXJB-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C -RETENTIONTIME: -CCS: 189.1475521 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -96.9588 70 -123.04392 60 -153.01822 280 -214.06303 70 -241.05028 80 -242.058 70 -260.06882 1000 -261.07263 160 - -NAME: barceloneic acid A -PRECURSORMZ: 319.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O7 -Ontology: Diphenylethers -INCHIKEY: ULPVIBVOKQAXJB-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C -RETENTIONTIME: -CCS: 189.1475521 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95879 100 -123.00755 90 -123.0439 90 -125.02317 180 -153.01822 1000 -241.0504 90 -260.06894 70 - -NAME: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 329.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O8 -Ontology: Iridoid O-glycosides -INCHIKEY: FCHJZJFIDNMNBS-CLBXSRGTSA-N -SMILES: OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 185.7117133 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -78.96683 60 -78.98459 80 -79.95602 150 -80.96384 1000 -94.97951 80 -110.93903 100 -110.95674 220 -112.93602 110 -202.93283 70 -327.18039 420 -328.1824 170 -329.08539 80 - -NAME: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 329.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O8 -Ontology: Iridoid O-glycosides -INCHIKEY: FCHJZJFIDNMNBS-CLBXSRGTSA-N -SMILES: OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 185.7117133 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98698 50 -64.95114 70 -76.95116 60 -78.96683 80 -78.98459 90 -79.95602 220 -80.96384 1000 -94.97951 90 -96.95882 60 -110.93903 100 -110.95673 220 -112.93602 110 -185.00728 50 -199.02292 80 -327.18066 290 -328.18231 130 - -NAME: (2S,3R,4S,5S,6R)-2-[[(1S,4aR,7aS)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 329.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O8 -Ontology: Iridoid O-glycosides -INCHIKEY: FCHJZJFIDNMNBS-CLBXSRGTSA-N -SMILES: OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 -RETENTIONTIME: -CCS: 185.7117133 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98699 80 -63.96108 100 -64.95114 150 -76.95116 100 -78.96683 120 -78.98458 100 -79.95602 440 -80.96384 1000 -94.9795 110 -96.95882 80 -110.93903 60 -110.95673 220 -112.93604 100 -184.01457 50 -185.00722 250 -198.03056 90 -199.02293 430 -199.03249 80 -200.0276 50 - -NAME: (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracos-15-en-23-one -PRECURSORMZ: 453.33740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O3 -Ontology: Triterpenoids -INCHIKEY: UVBLDLGZDSGCSN-MWOWFCOASA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: 218.5530138 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 210 -61.98699 1000 -63.96108 100 -71.0125 70 -78.98458 340 -79.95602 200 -80.96384 840 -83.04889 90 -89.02311 100 -94.97952 930 -96.9588 380 -110.95675 170 -110.9745 610 -113.02319 50 -123.04398 80 -126.95174 210 -248.07983 60 -283.26431 260 -311.16873 70 -377.37891 60 -451.45239 80 - -NAME: (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracos-15-en-23-one -PRECURSORMZ: 453.33740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O3 -Ontology: Triterpenoids -INCHIKEY: UVBLDLGZDSGCSN-MWOWFCOASA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: 218.5530138 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 200 -61.98698 970 -63.96107 160 -71.0125 70 -78.98459 310 -79.95602 310 -80.96384 1000 -83.04889 80 -89.02311 80 -94.9795 900 -96.95879 450 -107.04897 60 -110.95674 150 -110.97448 390 -123.04395 80 -126.95174 160 -135.04402 50 -283.26428 170 -311.16861 60 - -NAME: (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracos-15-en-23-one -PRECURSORMZ: 453.33740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O3 -Ontology: Triterpenoids -INCHIKEY: UVBLDLGZDSGCSN-MWOWFCOASA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: 218.5530138 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01248 150 -61.98699 880 -63.96108 270 -71.01249 50 -78.95771 60 -78.9846 190 -79.95603 570 -80.96384 1000 -81.03323 50 -94.97951 730 -96.9588 440 -107.04897 60 -110.95676 100 -110.97449 180 -126.95176 60 -184.0009 50 -197.02713 50 - -NAME: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Stilbene glycosides -INCHIKEY: HSTZMXCBWJGKHG-BUFXCDORSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 -RETENTIONTIME: -CCS: 189.700799 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -227.07092 1000 -228.07428 140 - -NAME: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Stilbene glycosides -INCHIKEY: HSTZMXCBWJGKHG-BUFXCDORSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 -RETENTIONTIME: -CCS: 189.700799 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -185.05989 120 -227.07092 1000 -228.0743 130 - -NAME: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Stilbene glycosides -INCHIKEY: HSTZMXCBWJGKHG-BUFXCDORSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 -RETENTIONTIME: -CCS: 189.700799 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -117.03328 60 -119.04897 70 -141.06981 90 -143.04901 940 -144.0524 80 -157.06493 120 -159.08049 180 -181.06506 90 -182.07301 130 -183.08081 220 -185.05994 1000 -186.06339 120 -225.05513 50 -227.07082 670 -228.07419 80 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 310.0932312011719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO7 -Ontology: Phenolic glycosides -INCHIKEY: HVSMXONXCJBJIF-RKQHYHRCSA-N -SMILES: N#CCC1=CC=C(O)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 177.3555403 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -121.02827 580 -148.03929 1000 -149.04248 80 -311.16852 870 -311.29538 80 -312.17206 80 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 310.0932312011719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO7 -Ontology: Phenolic glycosides -INCHIKEY: HVSMXONXCJBJIF-RKQHYHRCSA-N -SMILES: N#CCC1=CC=C(O)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 177.3555403 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95878 100 -121.02827 1000 -122.03152 60 -148.03925 470 -183.01134 170 -311.16858 730 -312.17178 70 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 310.0932312011719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO7 -Ontology: Phenolic glycosides -INCHIKEY: HVSMXONXCJBJIF-RKQHYHRCSA-N -SMILES: N#CCC1=CC=C(O)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 177.3555403 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95597 50 -96.95879 150 -121.02829 1000 -122.03149 70 -183.01131 720 -197.02711 270 -311.16861 70 - -NAME: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 191.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 136.0426542 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -85.02813 90 -191.05528 1000 -192.05867 70 - -NAME: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 191.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 136.0426542 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -85.02813 310 -87.00742 60 -93.03326 100 -127.03886 80 -191.05528 1000 -192.0587 70 - -NAME: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 191.0561065673828 -PRECURSORTYPE: [M-H]- -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 136.0426542 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 180 -71.01247 80 -73.02813 50 -79.95599 70 -81.03321 60 -83.04887 60 -85.02814 1000 -87.00741 180 -93.03325 310 -109.02819 80 -111.04384 60 -127.03885 110 -191.05531 320 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: ILQLITDRYFHAGM-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 188.7146583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.19632 1000 -316.19955 210 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: ILQLITDRYFHAGM-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 188.7146583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.19632 1000 -316.19955 210 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: ILQLITDRYFHAGM-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 188.7146583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -74.98937 70 -92.92667 700 -94.92376 370 -94.97948 60 -315.19644 1000 -316.19949 210 - -NAME: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-SPUOUPEWSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -59.01246 990 -61.98698 580 -78.98457 60 -79.95601 60 -89.02306 150 -89.92437 60 -92.9267 100 -94.92374 110 -94.9795 120 -96.9588 70 -99.92445 70 -115.91946 220 -116.92726 210 -117.03334 1000 -118.03665 190 -119.04897 260 -121.91429 90 -130.94302 50 -137.02324 70 -146.96484 200 -146.98196 60 -160.84105 160 -163.03911 210 -164.04242 50 -176.89981 70 -203.97247 70 -207.01151 470 -208.82433 80 -228.96559 150 -232.92424 240 -268.9433 180 -270.92252 410 -270.93997 90 -271.92255 60 -286.14471 770 -286.27344 130 -286.96964 590 -287.14819 450 -287.22263 90 -287.97122 100 -288.15067 50 -304.96423 130 -306.94342 290 - -NAME: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-SPUOUPEWSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01246 610 -61.98698 460 -79.95599 60 -89.02307 110 -92.9267 60 -94.92376 60 -94.97949 90 -96.95881 60 -99.92446 70 -115.91946 180 -116.92731 140 -117.03337 1000 -118.03666 190 -119.04897 260 -120.05232 50 -121.91431 80 -137.02322 50 -138.09128 50 -160.841 90 -163.03906 80 -207.01158 390 -228.96587 60 -232.92445 100 -268.94324 180 -270.922 390 -270.94 130 -271.92206 60 -286.14493 140 -286.97012 140 -287.14832 80 -306.94363 60 - -NAME: (1R,3S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3-hydroxy-2-phenylpropanoate -PRECURSORMZ: 288.1605224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-SPUOUPEWSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01246 480 -61.98698 490 -79.95601 190 -89.02306 90 -93.03327 70 -94.97948 90 -96.9588 70 -99.92448 130 -115.91946 190 -116.9273 140 -117.03336 1000 -118.03665 210 -119.04897 180 -138.09132 80 -143.04912 210 -160.84102 50 -207.0116 160 -210.95494 90 -214.91353 130 -268.94345 130 -270.92236 320 -270.9404 120 -287.88882 80 - -NAME: 3-O-Feruloylquinic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KJJWLSQTSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03328 190 -134.03612 100 -173.04451 450 -191.05534 1000 -192.05872 70 -193.04991 180 - -NAME: 3-O-Feruloylquinic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KJJWLSQTSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -67.01755 60 -85.02816 50 -87.00739 70 -93.03326 340 -111.0439 70 -134.03612 320 -173.04451 310 -191.05534 1000 -192.05867 70 -193.04996 110 - -NAME: 3-O-Feruloylquinic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KJJWLSQTSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 90 -67.01756 230 -69.0332 70 -71.01247 90 -81.0332 60 -83.04885 50 -85.02815 450 -87.0074 170 -93.03327 1000 -94.03663 50 -109.02822 60 -111.04386 110 -117.03336 90 -127.03889 90 -134.03609 900 -135.03946 60 -173.04466 110 -191.05536 650 - -NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: LJFYQZQUAULRDF-FDGSXQGBSA-N -SMILES: O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 173.1072608 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04897 1000 -120.05231 80 -163.03897 920 -164.04237 80 -325.18414 550 -326.18744 110 - -NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: LJFYQZQUAULRDF-FDGSXQGBSA-N -SMILES: O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 173.1072608 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04897 1000 -120.05231 80 -163.03899 220 -325.18414 270 -326.18747 50 - -NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: LJFYQZQUAULRDF-FDGSXQGBSA-N -SMILES: O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 173.1072608 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04897 1000 -120.05231 80 -183.01132 110 -197.02713 150 - -NAME: (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 407.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O9 -Ontology: Ginkgolides and bilobalides -INCHIKEY: FPUXKXIZEIDQKW-HXWJHUCKSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 197.5420573 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -72.99174 1000 -73.02812 120 -117.06971 100 -125.02319 50 -135.0804 90 -161.05981 130 -172.08849 130 -175.11191 60 -216.11511 60 -217.12315 60 -217.15923 110 -218.09422 110 -227.14362 70 -229.15935 510 -230.1627 80 -233.11806 70 -235.17009 130 -245.15453 230 -247.17018 140 -255.13899 90 -257.15463 140 -260.10538 60 -271.13406 100 -273.14975 210 -275.1655 110 -289.14456 100 -291.16034 60 -301.14444 90 -307.15524 100 -325.18402 100 -333.13425 100 -335.15024 50 -351.1449 310 -352.14859 50 -363.14508 60 -407.13483 70 - -NAME: (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 407.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O9 -Ontology: Ginkgolides and bilobalides -INCHIKEY: FPUXKXIZEIDQKW-HXWJHUCKSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 197.5420573 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -71.04885 60 -72.99173 1000 -73.02811 140 -113.02318 60 -117.0697 180 -123.04388 70 -125.0232 70 -133.06473 70 -135.0804 100 -159.04416 60 -161.05978 170 -172.0885 170 -175.11186 70 -177.05487 50 -179.14319 70 -203.07068 90 -207.17494 60 -213.97145 70 -216.11497 50 -217.12292 50 -217.15929 130 -218.09431 60 -227.14372 60 -229.15938 290 -233.11807 70 -235.17014 100 -245.1545 150 -255.13879 90 -257.15454 60 -271.13406 70 -273.14963 80 -325.18408 100 -351.14474 50 - -NAME: (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 407.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O9 -Ontology: Ginkgolides and bilobalides -INCHIKEY: FPUXKXIZEIDQKW-HXWJHUCKSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54CC6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 197.5420573 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.03323 50 -68.99683 70 -71.01249 60 -71.04888 80 -72.99174 1000 -73.02811 170 -81.03324 130 -91.05399 130 -95.04892 80 -107.04899 90 -113.02319 60 -117.06973 350 -119.04899 90 -121.02834 50 -121.06477 50 -123.04395 70 -125.0232 80 -131.0491 50 -133.06471 160 -135.08044 60 -145.06483 50 -149.05969 100 -157.06482 50 -159.0442 190 -161.0598 210 -171.08061 50 -172.08836 60 -177.1275 80 -179.14323 70 -183.01128 50 -185.06012 50 -197.02701 80 -203.0706 90 - -NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 559.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H28O13 -Ontology: Quinic acids and derivatives -INCHIKEY: BEDSGEULUAVXQH-YGCGHWCOSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC=2C=C(OC)C(O)=C(OC)C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 270.1974751 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.04449 1000 -174.04791 60 -223.0607 200 - -NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 559.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H28O13 -Ontology: Quinic acids and derivatives -INCHIKEY: BEDSGEULUAVXQH-YGCGHWCOSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC=2C=C(OC)C(O)=C(OC)C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 270.1974751 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.03326 200 -111.04391 60 -137.02322 70 -149.02328 60 -155.03391 50 -164.04688 200 -173.04449 1000 -174.04797 60 -223.0607 130 - -NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 559.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H28O13 -Ontology: Quinic acids and derivatives -INCHIKEY: BEDSGEULUAVXQH-YGCGHWCOSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC=2C=C(OC)C(O)=C(OC)C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 270.1974751 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -67.01754 180 -71.01247 80 -93.03322 1000 -94.03659 60 -111.04389 110 -121.02824 100 -133.02829 60 -137.02321 70 -149.02328 700 -150.02667 50 -164.04688 170 -173.04448 390 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Quinic acids and derivatives -INCHIKEY: BMRSEYFENKXDIS-QHAYPTCMSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 175.7130304 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04894 420 -163.03893 1000 -164.04236 90 -191.05533 260 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Quinic acids and derivatives -INCHIKEY: BMRSEYFENKXDIS-QHAYPTCMSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 175.7130304 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04894 1000 -120.0523 80 -163.03894 620 -164.04236 60 -191.05533 320 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Quinic acids and derivatives -INCHIKEY: BMRSEYFENKXDIS-QHAYPTCMSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 175.7130304 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -85.02811 120 -93.03324 150 -111.0439 60 -119.04896 1000 -120.05234 80 -163.03897 80 -191.05534 190 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.0489 310 -145.02835 60 -151.00256 690 -169.01318 280 -271.06116 1000 -272.06445 140 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -107.01254 110 -119.04892 890 -120.05228 60 -123.00748 100 -145.02824 90 -151.00244 1000 -152.00578 60 -169.01323 370 -271.06091 280 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -95.01251 60 -107.01257 210 -119.04891 1000 -120.05227 70 -123.00748 290 -151.00247 250 -169.01324 60 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 461.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: CDTIMEVVBBGLIF-OVUASUNJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 220.2096474 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.0332 120 -137.02315 1000 -138.02649 70 -179.03395 140 -239.05574 180 -281.06647 90 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 461.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: CDTIMEVVBBGLIF-OVUASUNJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 220.2096474 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 70 -71.01243 100 -93.0332 380 -101.02309 60 -137.02316 1000 -138.02654 70 -179.03394 210 -239.05577 90 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 461.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: CDTIMEVVBBGLIF-OVUASUNJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 220.2096474 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 180 -71.01244 190 -85.02814 50 -93.03325 1000 -94.03659 60 -101.02308 50 -136.01537 110 -137.02321 360 -179.03401 80 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3272399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: Triterpenoids -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -423.32678 400 -424.33051 110 -485.32724 1000 -486.33063 310 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3272399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: Triterpenoids -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -60.99171 130 -423.3269 1000 -424.33044 290 -485.32739 460 -486.33051 140 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3272399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: Triterpenoids -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -60.99174 1000 -220.16408 80 -220.17955 70 -220.19547 110 -423.32693 290 - -NAME: GIBBERELLIC ACID -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-SNTJWBGVSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.04884 260 -73.02811 60 -83.04885 170 -143.08546 1000 -144.08878 110 -161.09613 90 -221.133 400 -222.13646 70 -227.1073 190 -239.14372 200 -257.15448 80 -271.09756 80 -301.14447 70 -345.13434 130 - -NAME: GIBBERELLIC ACID -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-SNTJWBGVSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.04884 210 -73.0281 60 -83.04887 130 -143.08539 1000 -144.08867 110 -161.0961 60 -221.13301 390 -222.13644 60 -227.10721 240 -239.1438 50 - -NAME: GIBBERELLIC ACID -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-SNTJWBGVSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.04884 120 -83.04886 80 -143.08546 1000 -144.08879 110 -221.13306 140 -227.10732 90 - -NAME: (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 493.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O10 -Ontology: Linear diarylheptanoids -INCHIKEY: LSEDQFLRUJOXDX-SBOHWPTNSA-N -SMILES: OC1=CC=C(C=C1O)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 237.3764066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -313.14447 250 -331.15506 590 -332.15823 110 -493.20801 1000 -494.21124 250 - -NAME: (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 493.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O10 -Ontology: Linear diarylheptanoids -INCHIKEY: LSEDQFLRUJOXDX-SBOHWPTNSA-N -SMILES: OC1=CC=C(C=C1O)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 237.3764066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 110 -71.01243 60 -108.02037 70 -122.03606 50 -313.14444 360 -314.14764 70 -331.15472 1000 -332.15829 190 -493.20761 130 - -NAME: (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 493.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O10 -Ontology: Linear diarylheptanoids -INCHIKEY: LSEDQFLRUJOXDX-SBOHWPTNSA-N -SMILES: OC1=CC=C(C=C1O)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 237.3764066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01244 610 -71.01246 280 -85.02808 100 -108.02037 1000 -109.02396 50 -109.02822 230 -109.06458 110 -119.04903 200 -121.02827 140 -122.03606 960 -123.04396 70 -135.04398 450 -137.02327 80 -137.05959 400 -148.05188 70 -191.10699 180 -193.08624 370 -303.16019 90 -313.14432 140 -331.15512 490 -332.15829 80 - -NAME: 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: NPAQHLFPEOMKAL-UXXRCYHCSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 182.8098591 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 260 -71.01244 140 -89.02305 90 -101.02309 80 -147.04395 1000 -148.0473 90 - -NAME: 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: NPAQHLFPEOMKAL-UXXRCYHCSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 182.8098591 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 360 -71.01243 170 -89.02306 60 -101.02311 50 -147.04395 1000 -148.04729 90 - -NAME: 1-(4-hydroxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-1-one -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: NPAQHLFPEOMKAL-UXXRCYHCSA-N -SMILES: O=C(C1=CC=C(O)C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 182.8098591 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 620 -71.01244 240 -85.02811 70 -147.04396 1000 -148.04732 90 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol -PRECURSORMZ: 415.16094970703114 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: UWKRNCNWJVCHGZ-DERWZFJFSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)(CO)C3O)C(O)C1O -RETENTIONTIME: -CCS: 201.5225422 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01243 580 -71.01245 420 -73.02812 140 -85.02812 70 -89.02306 460 -95.0125 50 -99.00743 1000 -101.02311 190 -113.02311 350 -119.03374 80 -131.0338 70 -149.04443 50 -161.04456 60 -191.05524 150 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: UWKRNCNWJVCHGZ-DERWZFJFSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)(CO)C3O)C(O)C1O -RETENTIONTIME: -CCS: 201.5225422 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01243 1000 -71.01244 620 -73.02811 340 -85.02812 160 -89.02306 390 -95.0125 80 -99.00744 990 -101.02311 210 -113.02314 340 -131.03375 60 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: UWKRNCNWJVCHGZ-DERWZFJFSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)(CO)C3O)C(O)C1O -RETENTIONTIME: -CCS: 201.5225422 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 1000 -71.01245 490 -73.02813 260 -85.02813 190 -89.02306 70 -95.0125 60 -99.00744 250 -101.0231 50 -113.02316 70 - -NAME: (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Ambrosanolides and secoambrosanolides -INCHIKEY: DCKYPAZZUYXYTC-SCGWIAOYSA-N -SMILES: O=C1OC2CC(C)C3CCC(=O)C3(C)CC2C1=C -RETENTIONTIME: -CCS: 163.6549118 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98694 480 -176.99292 60 -184.00079 790 -184.50346 180 -199.90114 130 -200.49973 70 -248.07961 1000 -248.58125 260 -249.07802 70 - -NAME: (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Ambrosanolides and secoambrosanolides -INCHIKEY: DCKYPAZZUYXYTC-SCGWIAOYSA-N -SMILES: O=C1OC2CC(C)C3CCC(=O)C3(C)CC2C1=C -RETENTIONTIME: -CCS: 163.6549118 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98694 360 -79.95593 70 -176.99304 90 -184.00093 1000 -184.50266 170 -248.0798 120 - -NAME: (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Ambrosanolides and secoambrosanolides -INCHIKEY: DCKYPAZZUYXYTC-SCGWIAOYSA-N -SMILES: O=C1OC2CC(C)C3CCC(=O)C3(C)CC2C1=C -RETENTIONTIME: -CCS: 163.6549118 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98694 670 -79.95596 610 -171.98254 100 -176.99304 120 -184.00093 1000 -184.50247 150 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 947.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O20 -Ontology: Diterpene glycosides -INCHIKEY: YGAXNRUXTMXSJA-LDGQGHTNSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2C)OC3CC(C)C(C)(CCC(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)(C=C)C)C6CCC=C(C)C36C)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 292.5131941 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -71.01245 490 -73.02809 370 -83.01248 130 -85.02815 370 -87.00742 100 -89.02306 260 -95.01251 50 -97.02819 80 -99.00744 80 -99.04384 60 -101.0231 580 -109.02823 50 -113.02315 260 -119.03368 110 -125.02313 130 -127.03882 130 -143.0338 100 -145.04945 410 -161.04451 70 -451.30658 200 -493.31723 90 -597.36481 1000 -598.36816 280 -613.35925 50 -743.422 120 -759.41748 160 -760.4209 60 -905.47565 90 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 947.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O20 -Ontology: Diterpene glycosides -INCHIKEY: YGAXNRUXTMXSJA-LDGQGHTNSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2C)OC3CC(C)C(C)(CCC(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)(C=C)C)C6CCC=C(C)C36C)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 292.5131941 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -69.03317 150 -71.01245 1000 -72.99168 80 -73.02809 770 -81.03317 70 -83.01246 230 -85.02815 850 -87.00739 150 -89.02305 260 -95.01251 100 -97.02814 160 -99.00742 130 -99.04379 120 -101.02307 710 -109.02818 70 -113.02309 300 -115.0388 70 -125.02317 120 -127.0388 110 -143.03391 60 -145.04947 270 -597.36517 70 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-6-[[(1S,3R,4S,4aR,8aR)-4-[(3S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 947.4857177734375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O20 -Ontology: Diterpene glycosides -INCHIKEY: YGAXNRUXTMXSJA-LDGQGHTNSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2C)OC3CC(C)C(C)(CCC(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)(C=C)C)C6CCC=C(C)C36C)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: 292.5131941 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -69.03316 290 -71.01246 1000 -72.99172 110 -73.02809 430 -81.0332 70 -83.0125 200 -85.02816 860 -87.00739 160 -95.01255 80 -97.02814 160 -99.00742 60 -101.02308 180 -113.02317 90 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: Phenolic glycosides -INCHIKEY: OJDSCNUKKOKOQJ-RKQHYHRCSA-N -SMILES: OCCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 175.1508523 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 70 -71.01244 120 -101.02312 60 -113.02317 60 -137.02325 60 -137.0596 1000 -138.06291 80 -282.99506 90 -297.15262 430 -298.15591 160 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: Phenolic glycosides -INCHIKEY: OJDSCNUKKOKOQJ-RKQHYHRCSA-N -SMILES: OCCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 175.1508523 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 90 -71.01245 120 -85.02813 60 -137.0596 1000 -138.06299 80 -183.01122 100 -282.99506 70 -297.15292 330 -298.15628 120 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: Phenolic glycosides -INCHIKEY: OJDSCNUKKOKOQJ-RKQHYHRCSA-N -SMILES: OCCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 175.1508523 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 160 -71.01245 120 -85.02813 50 -93.03323 90 -106.04113 180 -107.04889 60 -119.049 240 -137.0596 1000 -138.06299 80 -149.00844 60 -150.9877 60 -183.0112 550 -184.01396 70 -197.02696 320 - -NAME: 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: ZUXLIBRTWRBKLQ-NUASCYGXSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1)C -RETENTIONTIME: -CCS: 218.2551738 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -150.03108 510 -165.05466 1000 -166.05795 90 - -NAME: 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: ZUXLIBRTWRBKLQ-NUASCYGXSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1)C -RETENTIONTIME: -CCS: 218.2551738 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -150.03104 1000 -151.03433 80 -165.05467 480 - -NAME: 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 473.1664428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: ZUXLIBRTWRBKLQ-NUASCYGXSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1)C -RETENTIONTIME: -CCS: 218.2551738 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.03606 130 -150.03107 1000 -151.03436 70 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: PFIQXUYXVYYERO-ALCCZGGFSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 242.6318874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -367.26395 120 -369.24335 60 -411.2536 1000 -412.25748 300 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: PFIQXUYXVYYERO-ALCCZGGFSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 242.6318874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -81.03319 160 -122.03606 220 -123.04388 600 -135.04393 390 -136.05196 110 -213.97484 60 -275.20157 170 -299.20178 70 -325.25345 190 -341.24841 400 -342.25217 100 -351.23291 170 -367.26385 450 -368.2677 130 -369.24316 390 -370.24701 100 -411.25409 1000 -412.2579 310 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: PFIQXUYXVYYERO-ALCCZGGFSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 242.6318874 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -81.03322 1000 -91.05399 50 -122.03603 500 -123.04388 610 -135.04391 690 -149.05972 90 -341.24847 70 - -NAME: carviolin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Hydroxyanthraquinones -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -256.03751 660 -257.0408 100 -284.03238 90 -299.05569 1000 -300.05933 170 - -NAME: carviolin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Hydroxyanthraquinones -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.03745 1000 -257.04086 150 -299.05597 190 - -NAME: carviolin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Hydroxyanthraquinones -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -226.0265 60 -227.03452 90 -239.03462 60 -255.02957 110 -256.03748 1000 -257.04077 150 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 339.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O7 -Ontology: Phenolic glycosides -INCHIKEY: TZABDPRGZVHMRW-NQNKBUKLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 185.8353228 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.02827 90 -176.08328 1000 -177.091 90 -339.19983 50 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 339.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O7 -Ontology: Phenolic glycosides -INCHIKEY: TZABDPRGZVHMRW-NQNKBUKLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 185.8353228 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02825 500 -176.0833 1000 -177.08684 80 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 339.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O7 -Ontology: Phenolic glycosides -INCHIKEY: TZABDPRGZVHMRW-NQNKBUKLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: 185.8353228 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.02827 1000 -122.03161 70 -161.05975 100 -176.08331 180 - -NAME: 8,8-dimethyl-2-phenylpyrano[2,3-f]chromen-4-one -PRECURSORMZ: 303.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O3 -Ontology: Pyranoflavonoids -INCHIKEY: RBKWJAHRWPDNPM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=CC=C3OC(C=CC32)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 185.4795771 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01244 160 -61.98696 110 -79.95598 50 -94.97954 90 -96.95878 470 -99.92451 160 -115.91949 70 -131.89671 70 -132.90453 1000 -133.90462 100 -141.01578 80 -146.9202 60 -223.89072 60 -284.97458 130 -301.21747 150 -302.22089 60 -303.10303 110 -303.23322 180 -305.11862 60 - -NAME: 8,8-dimethyl-2-phenylpyrano[2,3-f]chromen-4-one -PRECURSORMZ: 303.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O3 -Ontology: Pyranoflavonoids -INCHIKEY: RBKWJAHRWPDNPM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=CC=C3OC(C=CC32)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 185.4795771 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 210 -61.98696 130 -78.9577 60 -79.95598 110 -94.97955 100 -96.95879 550 -99.9245 260 -110.95678 50 -115.91948 110 -131.89671 130 -132.90451 1000 -133.90459 100 -284.97443 90 -301.21729 80 -303.10275 70 -303.23303 110 - -NAME: 8,8-dimethyl-2-phenylpyrano[2,3-f]chromen-4-one -PRECURSORMZ: 303.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O3 -Ontology: Pyranoflavonoids -INCHIKEY: RBKWJAHRWPDNPM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=CC=C3OC(C=CC32)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 185.4795771 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 320 -61.98696 220 -63.96104 120 -78.95772 90 -78.98457 60 -79.956 370 -80.96386 90 -94.97955 160 -96.95878 840 -98.9546 60 -99.9245 920 -100.92464 80 -103.91895 70 -110.9568 70 -115.9195 170 -116.92726 60 -122.95679 80 -131.89671 280 -132.90454 1000 -133.90463 100 -157.06482 50 -268.94315 100 - -NAME: 8-methoxy-7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Coumarins and derivatives -INCHIKEY: QUKDLMFYXITHBM-XYOKQWHBSA-N -SMILES: O=C1OC=2C(OC)=C(OCC=C(C)CC3OC(=O)C(=C3)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 206.206041 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -176.01065 1000 -177.0137 80 -191.03421 710 -192.03757 70 -353.21808 70 - -NAME: 8-methoxy-7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Coumarins and derivatives -INCHIKEY: QUKDLMFYXITHBM-XYOKQWHBSA-N -SMILES: O=C1OC=2C(OC)=C(OCC=C(C)CC3OC(=O)C(=C3)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 206.206041 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.01054 1000 -177.01372 90 -191.0343 150 - -NAME: 8-methoxy-7-[(E)-3-methyl-4-(4-methyl-5-oxo-2H-furan-2-yl)but-2-enoxy]chromen-2-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Coumarins and derivatives -INCHIKEY: QUKDLMFYXITHBM-XYOKQWHBSA-N -SMILES: O=C1OC=2C(OC)=C(OCC=C(C)CC3OC(=O)C(=C3)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 206.206041 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98696 50 -92.02544 50 -96.95886 70 -108.02042 160 -120.02045 170 -148.01553 180 -176.01068 1000 -177.01366 90 -183.0114 50 -197.02718 80 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: PBPYEEMQIFDGSQ-MIYBPCGNSA-N -SMILES: OCC1OC(OCC=C(C)C(O)CC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.02825 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01244 460 -71.01247 280 -78.96681 60 -78.98455 60 -79.95599 240 -80.96392 170 -89.02307 160 -94.97955 220 -96.95879 1000 -101.02315 120 -110.95676 110 -112.93591 50 -113.0232 90 -143.90036 110 -175.87265 60 -210.93477 120 -214.92961 60 -232.87405 970 -234.86916 90 -250.88487 200 -251.12877 50 -268.09561 80 -330.84161 150 -332.17383 230 -332.67554 90 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: PBPYEEMQIFDGSQ-MIYBPCGNSA-N -SMILES: OCC1OC(OCC=C(C)C(O)CC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.02825 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 390 -71.01248 210 -78.96681 60 -78.98455 70 -79.95599 310 -80.96393 150 -85.02816 50 -89.02309 70 -94.97954 230 -96.95879 1000 -101.02314 60 -110.95676 80 -143.90034 60 -152.91646 180 -210.93477 90 -232.8741 850 -234.86916 70 -250.88493 170 -268.09567 150 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: PBPYEEMQIFDGSQ-MIYBPCGNSA-N -SMILES: OCC1OC(OCC=C(C)C(O)CC=C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.02825 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 290 -71.01248 130 -78.9668 60 -78.98457 50 -79.95599 480 -80.96396 130 -94.97955 230 -95.91546 60 -96.9588 1000 -110.95677 60 -118.94085 70 -152.91647 790 -204.01677 80 -232.87404 220 - -NAME: neoandrographolide -PRECURSORMZ: 479.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O8 -Ontology: Diterpene glycosides -INCHIKEY: YGCYRQKJYWQXHG-RDNQFMDVSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C -RETENTIONTIME: -CCS: 228.2585505 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01753 110 -57.03317 80 -59.01244 610 -61.98695 100 -63.96104 60 -71.01246 990 -73.02812 520 -78.98454 190 -83.01248 230 -85.02812 610 -95.0125 100 -99.00744 160 -101.02312 1000 -113.02317 470 -159.02878 50 -161.04449 80 -317.21198 410 -318.21539 80 - -NAME: neoandrographolide -PRECURSORMZ: 479.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O8 -Ontology: Diterpene glycosides -INCHIKEY: YGCYRQKJYWQXHG-RDNQFMDVSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C -RETENTIONTIME: -CCS: 228.2585505 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01754 210 -57.03318 140 -59.01244 810 -61.98695 140 -63.96104 120 -69.03322 90 -71.01246 1000 -73.02813 450 -78.98455 200 -83.01249 300 -85.02813 740 -85.99959 70 -87.00741 50 -95.0125 120 -99.00745 130 -101.02312 670 -113.02316 260 -317.21198 290 -318.21552 60 - -NAME: neoandrographolide -PRECURSORMZ: 479.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O8 -Ontology: Diterpene glycosides -INCHIKEY: YGCYRQKJYWQXHG-RDNQFMDVSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C -RETENTIONTIME: -CCS: 228.2585505 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01754 380 -57.03317 190 -59.01244 1000 -61.98695 200 -63.96104 330 -69.03322 320 -71.01246 830 -73.02814 250 -78.98456 170 -83.0125 190 -85.02813 480 -85.9996 70 -95.01251 70 -99.00745 60 -101.02313 180 - -NAME: Gibberellin A4&A7 -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: SEEGHKWOBVVBTQ-UKJRIFTCSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5C(=C)CC14C5 -RETENTIONTIME: -CCS: 181.818773 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -211.11226 120 -223.14868 1000 -224.15215 180 -241.1595 60 -329.13937 80 - -NAME: Gibberellin A4&A7 -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: SEEGHKWOBVVBTQ-UKJRIFTCSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5C(=C)CC14C5 -RETENTIONTIME: -CCS: 181.818773 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -155.08546 90 -211.11224 180 -223.14868 1000 -224.15216 170 - -NAME: Gibberellin A4&A7 -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: SEEGHKWOBVVBTQ-UKJRIFTCSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5C(=C)CC14C5 -RETENTIONTIME: -CCS: 181.818773 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.04887 90 -73.02812 90 -155.08557 320 -179.08585 50 -193.10167 150 -211.11227 490 -212.11568 70 -221.13316 80 -223.14873 1000 -224.15207 180 - -NAME: rhein -PRECURSORMZ: 283.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H8O6 -Ontology: Anthracenecarboxylic acids -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 -RETENTIONTIME: -CCS: 162.3889454 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -183.04408 150 -215.03418 90 -227.03424 110 -229.05006 130 -239.03436 780 -240.03925 140 -243.02946 210 -255.02946 220 -257.0452 1000 -258.04855 150 -283.02451 120 -283.26376 70 -284.03217 160 - -NAME: rhein -PRECURSORMZ: 283.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H8O6 -Ontology: Anthracenecarboxylic acids -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 -RETENTIONTIME: -CCS: 162.3889454 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -183.04405 1000 -184.04744 120 -211.03917 340 -215.0341 70 -227.03435 90 -229.05006 380 -239.03438 930 -240.03914 160 -243.02948 170 -255.0295 180 -257.0452 810 -258.04852 120 - -NAME: rhein -PRECURSORMZ: 283.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H8O6 -Ontology: Anthracenecarboxylic acids -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 -RETENTIONTIME: -CCS: 162.3889454 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.04405 1000 -184.04744 120 -211.0392 290 -239.03441 90 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: INRCFVYVWPWZJS-IWQZZHSRSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 232.3738874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -367.26413 120 -369.24359 60 -411.25391 1000 -412.25769 290 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: INRCFVYVWPWZJS-IWQZZHSRSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 232.3738874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -81.03323 120 -122.03607 200 -123.04391 420 -135.04393 300 -136.05199 80 -275.20154 120 -299.20139 70 -325.25339 190 -341.24841 380 -342.25241 90 -351.23294 170 -367.26404 460 -368.26764 130 -369.24313 360 -370.24683 90 -411.25415 1000 -412.25793 280 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 411.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: INRCFVYVWPWZJS-IWQZZHSRSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: 232.3738874 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -81.03323 1000 -83.04882 80 -91.05398 60 -122.03612 730 -123.04391 580 -135.04399 860 -136.0519 60 -149.05969 160 -341.24826 120 - -NAME: 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: Phenolic glycosides -INCHIKEY: LIVNOUBJFOXZOR-YMILTQATSA-N -SMILES: O=C(O)CCC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 189.7498631 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.07527 610 -152.07867 50 -177.05481 130 -195.06548 1000 -196.06892 100 - -NAME: 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: Phenolic glycosides -INCHIKEY: LIVNOUBJFOXZOR-YMILTQATSA-N -SMILES: O=C(O)CCC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 189.7498631 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -136.05173 260 -151.07527 1000 -152.07866 90 -177.05482 180 -195.06549 350 - -NAME: 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: Phenolic glycosides -INCHIKEY: LIVNOUBJFOXZOR-YMILTQATSA-N -SMILES: O=C(O)CCC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 189.7498631 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -121.02824 190 -136.05176 1000 -137.05513 70 -151.07532 640 -152.0787 50 -177.05481 60 - -NAME: Isopongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: DPAGRPSAFDXQDN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C3C=CC(OC3=CC(OC)=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 196.4764643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98696 50 -74.02337 1000 -89.02306 170 -268.09558 80 -332.17358 210 -332.20786 410 -332.67557 90 -333.1134 120 -333.21085 80 - -NAME: Isopongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: DPAGRPSAFDXQDN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C3C=CC(OC3=CC(OC)=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 196.4764643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98695 50 -74.02336 1000 -89.02306 130 -96.95878 60 -268.09567 160 -268.59744 50 - -NAME: Isopongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: DPAGRPSAFDXQDN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C3C=CC(OC3=CC(OC)=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 196.4764643 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98695 90 -74.02337 1000 -79.95599 190 -89.02306 110 -96.9588 120 -204.01668 120 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 757.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O19 -Ontology: Terpene glycosides -INCHIKEY: MWLKXILGJPSPKZ-LWSBBEHMSA-N -SMILES: O=CC(=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC)C3C(=COC(OC4OC(CO)C(O)C(O)C4O)C3C=C)C(=O)OC -RETENTIONTIME: -CCS: 275.8158238 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01243 1000 -68.99682 70 -69.0332 80 -71.01244 540 -85.02813 60 -89.02306 400 -101.02309 490 -113.02308 180 -119.03371 120 -181.04974 80 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 757.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O19 -Ontology: Terpene glycosides -INCHIKEY: MWLKXILGJPSPKZ-LWSBBEHMSA-N -SMILES: O=CC(=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC)C3C(=COC(OC4OC(CO)C(O)C(O)C4O)C3C=C)C(=O)OC -RETENTIONTIME: -CCS: 275.8158238 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 1000 -68.99681 130 -69.0332 60 -71.01245 450 -85.02812 90 -89.02305 190 -101.0231 290 -113.02309 90 -233.04507 50 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 757.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O19 -Ontology: Terpene glycosides -INCHIKEY: MWLKXILGJPSPKZ-LWSBBEHMSA-N -SMILES: O=CC(=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC)C3C(=COC(OC4OC(CO)C(O)C(O)C4O)C3C=C)C(=O)OC -RETENTIONTIME: -CCS: 275.8158238 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 1000 -68.99681 340 -71.01245 350 -85.02813 90 -101.02309 100 - -NAME: Phenylethyl 2-Glucoside -PRECURSORMZ: 283.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O6 -Ontology: O-glycosyl compounds -INCHIKEY: MLRIJUWUQTVDQE-RKQHYHRCSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 164.42495 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26401 1000 -284.26743 190 - -NAME: Phenylethyl 2-Glucoside -PRECURSORMZ: 283.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O6 -Ontology: O-glycosyl compounds -INCHIKEY: MLRIJUWUQTVDQE-RKQHYHRCSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 164.42495 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.13699 50 -283.26395 1000 -284.26736 190 - -NAME: Phenylethyl 2-Glucoside -PRECURSORMZ: 283.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O6 -Ontology: O-glycosyl compounds -INCHIKEY: MLRIJUWUQTVDQE-RKQHYHRCSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 164.42495 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 660 -71.01244 70 -183.01131 390 -197.0271 1000 -198.0347 60 -219.98047 110 -219.98322 100 -283.2641 90 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: JOIDTHZGWZZGMU-FAOXUISGSA-N -SMILES: OC1=CC=C(C=CCOC2OC(CO)C(O)C(O)C2O)C=C1OC -RETENTIONTIME: -CCS: 189.3578987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01241 540 -61.98694 50 -71.01244 310 -73.0281 100 -83.01245 50 -85.0281 120 -89.02302 210 -101.02308 300 -113.02314 140 -119.03369 60 -135.04395 220 -163.11172 1000 -164.11508 170 -166.06244 80 -179.03392 850 -179.07036 240 -180.03728 80 -181.08597 360 -339.19958 700 -339.2326 350 -340.20303 260 -340.23608 160 -343.13965 80 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: JOIDTHZGWZZGMU-FAOXUISGSA-N -SMILES: OC1=CC=C(C=CCOC2OC(CO)C(O)C(O)C2O)C=C1OC -RETENTIONTIME: -CCS: 189.3578987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03315 60 -59.01241 380 -71.01243 200 -85.0281 80 -89.02302 70 -101.02309 100 -113.02312 50 -135.04393 420 -163.11171 1000 -164.11505 180 -166.06242 130 -179.03394 330 -179.07042 80 -181.08598 110 -183.01111 140 -339.19962 360 -340.20309 140 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: JOIDTHZGWZZGMU-FAOXUISGSA-N -SMILES: OC1=CC=C(C=CCOC2OC(CO)C(O)C(O)C2O)C=C1OC -RETENTIONTIME: -CCS: 189.3578987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03315 100 -59.01241 460 -71.01244 170 -85.02808 60 -121.0282 110 -135.04393 770 -136.04727 60 -163.11177 1000 -164.11513 190 -166.06248 200 -183.01114 570 -184.01389 70 -197.02689 130 - -NAME: [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: YXZYFHXWEOAXLF-UGAZNADUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 253.7423904 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -123.00754 70 -125.02315 130 -166.9976 70 -168.00565 60 -169.01323 1000 -170.01654 60 -295.04572 100 -313.0564 130 -465.06711 140 - -NAME: [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: YXZYFHXWEOAXLF-UGAZNADUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 253.7423904 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.00752 120 -124.0153 60 -125.02314 450 -168.00552 60 -169.01323 1000 -170.01654 60 -313.0563 100 - -NAME: [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.0999145507812 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: YXZYFHXWEOAXLF-UGAZNADUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 253.7423904 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -95.01247 70 -107.0125 160 -123.00751 110 -124.01532 120 -125.02314 1000 -126.02651 50 -169.01323 270 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Stilbenes -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -196.0522 60 -240.04225 110 -257.04523 1000 -258.05243 480 -259.05673 70 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Stilbenes -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -188.04704 60 -196.05217 80 -211.03934 70 -239.03445 90 -240.04228 80 -257.04526 1000 -258.04947 190 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Stilbenes -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -157.06476 70 -159.04411 100 -167.04909 50 -172.05223 70 -173.05994 140 -183.04417 170 -185.05998 260 -187.03928 60 -188.04733 50 -196.05232 90 -199.03931 70 -201.05493 300 -211.03944 1000 -212.0426 140 -213.05511 230 -215.03441 100 -228.04243 90 -229.05017 220 -239.03458 510 -240.03864 80 -241.05035 60 -257.04523 590 -258.04892 90 - -NAME: N-[5-[[4-[4-[acetyl(hydroxy)amino]butylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide -PRECURSORMZ: 545.3304443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H46N6O8 -Ontology: N-acyl amines -INCHIKEY: GUZJCKBQAGGXGH-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0124 490 -98.02339 1000 -136.0755 60 -153.10211 60 -155.11784 90 -163.08656 130 -181.0972 640 -182.10081 50 -199.10799 170 -241.11896 70 - -NAME: N-[5-[[4-[4-[acetyl(hydroxy)amino]butylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide -PRECURSORMZ: 545.3304443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H46N6O8 -Ontology: N-acyl amines -INCHIKEY: GUZJCKBQAGGXGH-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 380 -98.02339 1000 -163.08659 70 -181.09721 180 - -NAME: N-[5-[[4-[4-[acetyl(hydroxy)amino]butylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide -PRECURSORMZ: 545.3304443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H46N6O8 -Ontology: N-acyl amines -INCHIKEY: GUZJCKBQAGGXGH-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.0124 330 -98.0234 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: SXGSYHDLSPXCMU-CTQTXEDXSA-N -SMILES: OC1=CC=C(C=C1OC)C2OCC(O)(CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 237.6258866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -122.03603 240 -146.03606 130 -161.05963 130 -164.04675 140 -179.07036 1000 -180.04182 60 -180.07361 90 -191.07043 370 -195.06534 370 -207.06563 70 -327.12363 60 -360.1214 90 -375.14468 140 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: SXGSYHDLSPXCMU-CTQTXEDXSA-N -SMILES: OC1=CC=C(C=C1OC)C2OCC(O)(CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 237.6258866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -121.02819 50 -122.036 1000 -123.03933 60 -136.01532 60 -146.0361 810 -147.03905 60 -161.05963 380 -164.04681 670 -165.05464 60 -175.039 70 -176.047 260 -179.07037 850 -180.04182 320 -180.0737 80 -190.06267 60 -191.07056 480 -195.06548 270 -207.06558 190 -360.12103 90 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[[(3S,4R,5S)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: SXGSYHDLSPXCMU-CTQTXEDXSA-N -SMILES: OC1=CC=C(C=C1OC)C2OCC(O)(CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 237.6258866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -121.02816 200 -122.03601 280 -135.04398 70 -145.02826 80 -146.03607 1000 -147.04453 130 -150.03104 50 -161.05966 70 -163.039 70 -164.04677 500 -175.03897 250 -176.04703 300 -180.04187 170 -192.04192 90 - -NAME: pongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: QCLBGWSAIHOGCA-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=C3C=CC(OC3=CC=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 194.3754643 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95594 130 -94.97945 100 -96.95872 1000 -110.95667 100 -143.90027 170 -175.87248 90 -214.92947 80 -216.90878 120 - -NAME: pongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: QCLBGWSAIHOGCA-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=C3C=CC(OC3=CC=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 194.3754643 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95595 190 -94.97944 110 -95.9154 60 -96.95872 1000 -110.95667 80 -143.90024 90 - -NAME: pongaflavone -PRECURSORMZ: 333.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O4 -Ontology: Pyranoflavonoids -INCHIKEY: QCLBGWSAIHOGCA-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=C3C=CC(OC3=CC=C12)(C)C)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 194.3754643 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95596 310 -94.97945 120 -95.91542 110 -96.95873 1000 -110.95667 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Tannins -INCHIKEY: REBRERQNUHGTMS-PCGJYRBUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 218.0904258 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01243 60 -71.01242 60 -123.00742 310 -124.01526 70 -125.02309 250 -141.01807 100 -147.04391 270 -151.00253 470 -161.05969 290 -168.00542 80 -169.01317 1000 -170.01654 70 -189.05473 70 -211.02403 210 -313.05643 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Tannins -INCHIKEY: REBRERQNUHGTMS-PCGJYRBUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 218.0904258 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01241 160 -71.01243 140 -79.01752 50 -95.01244 80 -107.0125 100 -123.00747 1000 -124.01537 200 -125.02313 910 -139.00243 90 -141.01811 230 -147.04393 530 -151.00243 380 -161.05963 680 -162.06302 60 -168.00537 100 -169.01317 890 -170.01662 60 -211.02414 100 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Tannins -INCHIKEY: REBRERQNUHGTMS-PCGJYRBUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 218.0904258 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01241 240 -67.01751 120 -71.01244 170 -79.01752 170 -95.01247 210 -107.01253 600 -115.05402 100 -123.00748 870 -124.01529 300 -125.02313 1000 -126.02658 50 -131.04893 260 -133.0647 110 -139.00249 60 -140.01038 60 -141.01823 70 -147.04396 210 -161.05966 480 -169.01324 120 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 629.1148071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H26O16 -Ontology: Tannins -INCHIKEY: QDSDUIWGMCGLHI-VTULTLKESA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 248.747439 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -123.00746 50 -125.02311 160 -145.02832 170 -151.00253 60 -163.03902 110 -168.00548 80 -169.0132 1000 -170.01653 70 -187.03908 80 -211.02403 230 -271.04581 280 -295.04556 160 -313.05637 780 -314.05963 100 -459.09277 80 -465.06671 170 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 629.1148071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H26O16 -Ontology: Tannins -INCHIKEY: QDSDUIWGMCGLHI-VTULTLKESA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 248.747439 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -119.04892 70 -123.00745 100 -124.0153 80 -125.02312 470 -145.02829 220 -151.00252 90 -163.03893 80 -168.00545 100 -169.01317 1000 -170.01659 70 -211.02417 270 -271.04559 70 -313.05612 220 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 629.1148071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C29H26O16 -Ontology: Tannins -INCHIKEY: QDSDUIWGMCGLHI-VTULTLKESA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 248.747439 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -95.0125 50 -107.01254 200 -117.03332 170 -119.04893 110 -123.00751 160 -124.0153 200 -125.02314 1000 -126.0264 50 -145.02826 200 -168.00536 70 -169.01321 310 -211.02414 70 - -NAME: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 431.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: Iridoid O-glycosides -INCHIKEY: DGDWCRWJRNMRKX-DILZHRMZSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C -RETENTIONTIME: -CCS: 212.7763901 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 1000 -71.01244 450 -89.02302 270 -101.02303 210 -113.02308 140 -119.03361 90 -119.04888 70 -121.02814 190 -137.05956 80 -147.04396 120 -165.05464 200 -251.05583 60 - -NAME: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 431.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: Iridoid O-glycosides -INCHIKEY: DGDWCRWJRNMRKX-DILZHRMZSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C -RETENTIONTIME: -CCS: 212.7763901 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01241 1000 -71.01243 410 -85.02811 70 -89.02299 130 -101.02303 100 -113.02311 80 -119.04891 60 -121.02822 200 -137.05956 50 -147.04393 90 -165.05458 60 - -NAME: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 431.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: Iridoid O-glycosides -INCHIKEY: DGDWCRWJRNMRKX-DILZHRMZSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C -RETENTIONTIME: -CCS: 212.7763901 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 1000 -71.01244 340 -85.02811 80 -93.03318 70 -121.02821 140 - -NAME: (E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid -PRECURSORMZ: 317.2122192382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: SLMFLTPPPXRYHP-JLHYYAGUSA-N -SMILES: O=C(O)C=C(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 179.6962472 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -205.15907 100 -273.22217 1000 -274.22571 200 -317.21194 300 -318.21533 70 -319.22766 50 - -NAME: (E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid -PRECURSORMZ: 317.2122192382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: SLMFLTPPPXRYHP-JLHYYAGUSA-N -SMILES: O=C(O)C=C(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 179.6962472 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -189.12761 60 -205.15907 170 -231.17488 60 -257.1907 80 -273.22208 1000 -274.22559 200 -317.21185 50 - -NAME: (E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid -PRECURSORMZ: 317.2122192382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: SLMFLTPPPXRYHP-JLHYYAGUSA-N -SMILES: O=C(O)C=C(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: 179.6962472 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -95.04886 240 -107.04891 240 -109.06461 60 -120.05679 50 -121.0646 450 -123.08029 110 -133.06474 110 -161.09605 200 -163.11171 210 -173.09616 280 -187.11206 70 -189.12758 1000 -190.13101 80 -203.14336 320 -205.15913 180 -231.17493 160 -257.19077 220 -273.22229 580 -274.22586 110 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: CNNXMGXBAZQZDE-HHMSBIESSA-N -SMILES: OC1=CC=C(C=C1)C=CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 184.741116 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01242 330 -71.01244 340 -73.02808 180 -83.01245 100 -85.0281 210 -89.02303 60 -91.02067 250 -99.0074 60 -101.02303 430 -113.02309 170 -151.07524 1000 -311.16837 890 -311.29523 50 -312.17188 160 -313.12909 150 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: CNNXMGXBAZQZDE-HHMSBIESSA-N -SMILES: OC1=CC=C(C=C1)C=CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 184.741116 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.0175 70 -59.01242 470 -71.01243 360 -73.02808 160 -74.98936 60 -83.01245 120 -85.0281 230 -91.02068 250 -101.02303 290 -113.02309 100 -151.07524 1000 -183.01112 170 -197.02692 70 -311.1684 780 -312.17188 140 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: CNNXMGXBAZQZDE-HHMSBIESSA-N -SMILES: OC1=CC=C(C=C1)C=CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 184.741116 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.0175 140 -57.03315 70 -59.01242 640 -71.01243 380 -73.02808 100 -74.98937 230 -79.95592 80 -83.01246 90 -85.0281 170 -91.02068 170 -92.99998 130 -101.02303 80 -106.04106 160 -151.07524 880 -183.01112 1000 -197.02693 570 -198.03513 80 -311.1684 100 - -NAME: 5-{8(Z),11(Z)-pentadecadienyl}resorcinol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: UFMJCOLGRWKUKO-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCCC -RETENTIONTIME: -CCS: 219.1326644 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.23233 1000 -316.23587 220 - -NAME: 5-{8(Z),11(Z)-pentadecadienyl}resorcinol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: UFMJCOLGRWKUKO-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCCC -RETENTIONTIME: -CCS: 219.1326644 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -81.03317 100 -91.02069 60 -122.03599 110 -135.04382 80 -273.22217 190 -315.23257 1000 -316.23599 230 - -NAME: 5-{8(Z),11(Z)-pentadecadienyl}resorcinol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: UFMJCOLGRWKUKO-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCCC -RETENTIONTIME: -CCS: 219.1326644 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -74.9894 210 -81.03316 640 -91.02066 130 -92.99998 70 -108.0204 60 -122.03605 780 -135.04388 1000 -136.04721 60 -149.05957 350 -273.22241 60 - -NAME: imperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: OLOOJGVNMBJLLR-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C -RETENTIONTIME: -CCS: 164.9719804 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -98.95444 70 -116.9271 100 -201.0183 100 -225.02968 110 -253.05017 50 -254.05795 170 -267.14157 60 -267.23264 120 -269.02026 90 -269.04529 200 -269.08167 290 -269.12067 210 -269.21262 150 -269.24805 1000 -270.25156 180 -271.22745 50 - -NAME: imperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: OLOOJGVNMBJLLR-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C -RETENTIONTIME: -CCS: 164.9719804 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01237 140 -61.98689 150 -62.96267 130 -78.98446 90 -79.95588 110 -80.96373 60 -94.97944 90 -96.95867 110 -98.95451 440 -98.96277 80 -116.92713 310 -184.00058 70 -197.0266 80 -199.03923 90 -200.01057 130 -201.00595 60 -201.01834 290 -214.02623 120 -225.02969 200 -225.05487 100 -225.22162 100 -229.00093 100 -239.03432 100 -253.05003 330 -254.05775 340 -255.06143 50 -267.14197 60 -267.23248 100 -268.94275 90 -269.02075 120 -269.04507 380 -269.08173 230 -269.12109 430 -269.21277 120 -269.24808 1000 -270.04901 60 -270.12457 70 -270.25159 180 -271.2276 50 - -NAME: imperatorin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: OLOOJGVNMBJLLR-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C -RETENTIONTIME: -CCS: 164.9719804 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 72 -57.03311 70 -59.01238 250 -61.98689 320 -62.96267 250 -63.96098 130 -65.00179 50 -78.98449 110 -79.95592 480 -80.96376 130 -81.95171 60 -91.01749 90 -94.97938 170 -95.0124 60 -96.95866 260 -98.95444 1000 -98.96275 210 -99.92435 170 -115.91934 100 -116.92711 540 -117.03315 90 -125.02306 50 -129.04453 80 -140.8987 50 -145.02823 100 -153.04457 50 -156.8936 90 -159.05524 60 -166.90942 50 -169.03964 60 -171.04405 50 -172.01543 70 -173.01091 60 -173.02341 160 -181.06485 80 -181.89658 70 -183.01105 340 -183.04414 70 -184.00078 100 -184.01987 50 -184.87544 60 -195.04413 50 -197.02672 720 -197.05972 130 -198.03172 70 -199.03905 260 -200.0105 120 -201.00621 90 -201.01822 140 -209.05989 60 -210.03145 50 -211.03937 110 -212.04723 100 -213.01843 120 -214.01413 70 -214.02621 90 -223.03937 80 -224.04718 80 -225.05486 500 -226.05891 70 -227.03418 110 -230.02464 60 -237.86957 50 -238.02643 190 -239.03438 280 -240.04129 80 -241.05017 170 -252.04202 60 -253.05019 450 -254.05437 80 -268.94278 110 -269.04529 220 -269.12131 90 - -NAME: 8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: RVWWDDKOKZXKCJ-ZOLYHUHESA-N -SMILES: O=C1OC=2C(O)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 199.5049307 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -190.99768 70 -192.00546 270 -206.02122 230 -207.02913 1000 -208.03247 100 - -NAME: 8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: RVWWDDKOKZXKCJ-ZOLYHUHESA-N -SMILES: O=C1OC=2C(O)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 199.5049307 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -190.99767 440 -192.00546 1000 -193.00856 80 -206.02119 320 -207.02916 690 -208.03256 70 - -NAME: 8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: RVWWDDKOKZXKCJ-ZOLYHUHESA-N -SMILES: O=C1OC=2C(O)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 199.5049307 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.01252 60 -135.00749 160 -163.00258 340 -190.9977 600 -192.00568 1000 -193.00856 80 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate -PRECURSORMZ: 345.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O8 -Ontology: Terpene glycosides -INCHIKEY: QZIOPOIUZGGXKI-KOYXEPTDSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(=CCO)C)C -RETENTIONTIME: -CCS: 201.1522516 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -165.09094 70 -183.10167 1000 -184.10506 100 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate -PRECURSORMZ: 345.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O8 -Ontology: Terpene glycosides -INCHIKEY: QZIOPOIUZGGXKI-KOYXEPTDSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(=CCO)C)C -RETENTIONTIME: -CCS: 201.1522516 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -153.0909 70 -165.09097 160 -183.10173 1000 -184.10507 100 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate -PRECURSORMZ: 345.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O8 -Ontology: Terpene glycosides -INCHIKEY: QZIOPOIUZGGXKI-KOYXEPTDSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(=CCO)C)C -RETENTIONTIME: -CCS: 201.1522516 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01242 320 -61.98693 280 -63.96102 70 -64.95108 70 -71.01241 160 -73.02807 110 -76.95105 70 -78.98451 60 -79.95594 1000 -80.96378 700 -83.04881 200 -85.02805 60 -94.9795 290 -96.95875 220 -98.03605 210 -110.9567 60 -112.93596 160 -118.94078 80 -134.91798 90 -153.09105 250 -165.09105 580 -183.10172 1000 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Coumarin glycosides -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0401 1000 -286.04343 150 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Coumarin glycosides -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -175.03905 110 -199.03931 80 -217.04993 60 -241.05014 70 -243.02942 50 -285.04013 1000 -286.04355 150 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Coumarin glycosides -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -107.01252 50 -133.02824 230 -143.049 70 -147.04393 60 -149.02322 130 -151.00249 60 -171.04424 130 -173.02338 50 -175.03911 1000 -176.04239 100 -185.05978 90 -187.03912 50 -189.05486 70 -197.06 90 -198.03149 130 -199.03932 700 -200.04262 80 -201.01855 360 -211.0394 80 -213.0551 130 -214.02657 60 -215.0343 230 -217.05 400 -223.03955 140 -229.05006 80 -239.03452 80 -241.05017 140 -243.02943 140 -257.04523 120 -267.02963 110 -285.04016 300 - -NAME: 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: SLWJVQQNDGLXTK-UHFFFAOYSA-N -SMILES: O=CC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 221.3758796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.33148 1000 -470.33542 300 -471.34512 70 - -NAME: 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: SLWJVQQNDGLXTK-UHFFFAOYSA-N -SMILES: O=CC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 221.3758796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.33151 1000 -470.33551 300 -471.34573 80 - -NAME: 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: SLWJVQQNDGLXTK-UHFFFAOYSA-N -SMILES: O=CC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 221.3758796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 298 -50.16229 70 -50.58421 90 -50.60588 100 -50.63611 130 -50.71936 110 -51.66493 70 -51.84483 90 -52.24915 130 -52.61485 90 -53.40646 60 -53.93417 110 -54.16606 100 -54.77715 110 -54.84351 90 -55.15811 70 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-263.88861 100 -265.90717 80 -268.56653 70 -270.59326 110 -275.10406 120 -275.17221 70 -275.96579 90 -279.80969 110 -287.59525 120 -287.77429 80 -288.78784 80 -289.88574 110 -291.47495 90 -295.37503 110 -296.1611 90 -299.97937 110 -300.5462 120 -304.84723 90 -306.05884 110 -311.14014 90 -311.35046 130 -314.67676 120 -316.23779 100 -318.25241 120 -320.53992 110 -322.75238 110 -323.03278 70 -324.41797 110 -336.67929 100 -341.23264 120 -344.18942 110 -354.56168 100 -357.51614 70 -362.13339 100 -365.09494 90 -367.85071 90 -371.45959 70 -372.69275 100 -373.50781 130 -384.7836 140 -392.33383 90 -397.21161 90 -401.76917 100 -403.25937 110 -406.18964 120 -407.35281 80 -416.33514 130 -417.17218 110 -425.65182 100 -426.7269 130 -442.3107 100 -443.60104 110 -444.18503 110 -445.24225 130 -445.82068 110 -460.23004 130 -464.32523 80 -469.17435 140 -471.34 70 -475.67633 90 -476.01483 120 -476.44205 110 -477.65225 120 -477.74738 70 -482.88535 90 -483.0166 100 -483.34003 160 -496.9137 130 -499.0614 140 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-9-(acetyloxy)-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-10-yl 2-methylprop-2-enoate -PRECURSORMZ: 421.150390625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BRBRVKOYZAMSBL-PXFMFDQNSA-N -SMILES: O=C(OC1C(OC(=O)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 203.5185216 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 190 -80.96378 70 -85.02809 1000 -94.97942 60 -96.95872 160 -177.05473 110 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-9-(acetyloxy)-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-10-yl 2-methylprop-2-enoate -PRECURSORMZ: 421.150390625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BRBRVKOYZAMSBL-PXFMFDQNSA-N -SMILES: O=C(OC1C(OC(=O)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 203.5185216 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 250 -79.95596 50 -80.96378 90 -85.02809 1000 -94.97942 80 -96.95872 220 -161.02328 80 -177.05469 50 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-9-(acetyloxy)-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-10-yl 2-methylprop-2-enoate -PRECURSORMZ: 421.150390625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BRBRVKOYZAMSBL-PXFMFDQNSA-N -SMILES: O=C(OC1C(OC(=O)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 203.5185216 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 550 -79.95596 250 -80.96378 190 -85.0281 1000 -94.97944 160 -96.95872 540 -110.97443 70 -161.02328 170 - -NAME: 5-(8,11,14-pentadecatrienyl)resorcinol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Resorcinols -INCHIKEY: OOXBEOHCOCMKAC-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 219.6490755 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -122.03604 60 -135.04385 50 -311.20135 50 -313.21713 1000 -314.2204 230 - -NAME: 5-(8,11,14-pentadecatrienyl)resorcinol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Resorcinols -INCHIKEY: OOXBEOHCOCMKAC-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 219.6490755 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -81.03316 210 -122.03598 610 -123.0438 170 -135.04382 690 -149.05956 190 -177.09109 70 -191.10687 60 -271.20633 150 -311.20123 120 -313.21716 1000 -314.22043 230 - -NAME: 5-(8,11,14-pentadecatrienyl)resorcinol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Resorcinols -INCHIKEY: OOXBEOHCOCMKAC-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 219.6490755 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -81.03316 200 -122.03599 590 -135.04381 1000 -136.04716 70 -149.05954 340 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: XFPSRAYOBUHKRV-IBEHDNSVSA-N -SMILES: OC=1C=C(C(OC2OC(CO)C(O)C(O)C2O)=CC1C(C)C)C -RETENTIONTIME: -CCS: 190.2588338 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -164.08313 1000 -165.09108 90 -325.18387 60 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: XFPSRAYOBUHKRV-IBEHDNSVSA-N -SMILES: OC=1C=C(C(OC2OC(CO)C(O)C(O)C2O)=CC1C(C)C)C -RETENTIONTIME: -CCS: 190.2588338 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -149.05951 80 -164.08305 1000 -165.08611 60 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxy-2-methyl-5-propan-2-ylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: XFPSRAYOBUHKRV-IBEHDNSVSA-N -SMILES: OC=1C=C(C(OC2OC(CO)C(O)C(O)C2O)=CC1C(C)C)C -RETENTIONTIME: -CCS: 190.2588338 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.03609 90 -149.05962 1000 -150.06276 80 -164.08315 880 -165.08621 60 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 461.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O12 -Ontology: O-glycosyl compounds -INCHIKEY: DORPKYRPJIIARM-GYAWPQPFSA-N -SMILES: OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 200.5179734 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF006991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0124 210 -71.01243 320 -85.02809 210 -89.02298 110 -95.01244 170 -101.02303 60 -113.02309 1000 -135.0439 550 -297.09769 50 -315.10846 130 -461.16647 80 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 461.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O12 -Ontology: O-glycosyl compounds -INCHIKEY: DORPKYRPJIIARM-GYAWPQPFSA-N -SMILES: OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 200.5179734 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF006992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0124 370 -71.01243 500 -85.02808 500 -89.023 110 -95.01244 270 -101.02303 80 -113.02309 1000 -135.04391 560 -153.0545 50 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 461.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O12 -Ontology: O-glycosyl compounds -INCHIKEY: DORPKYRPJIIARM-GYAWPQPFSA-N -SMILES: OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 200.5179734 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF006993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01748 50 -57.03314 180 -59.01241 600 -71.01241 610 -85.02808 1000 -95.01249 290 -113.02306 330 -123.04384 130 -135.04384 520 - -NAME: osthol -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: MBRLOUHOWLUMFF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC=C(C)C -RETENTIONTIME: -CCS: 158.2950187 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01238 120 -61.98689 400 -78.98446 120 -79.95589 80 -80.96372 190 -99.92436 80 -121.99038 640 -126.95157 90 -149.00131 290 -152.99454 50 -162.83786 170 -162.94926 50 -164.83493 50 -170.90933 60 -175.03885 310 -178.94431 210 -179.01201 60 -181.15863 500 -182.16196 60 -184.00067 190 -184.50253 90 -197.9054 100 -224.16481 110 -225.00688 70 -225.02457 190 -225.14883 780 -226.02409 130 -226.15234 110 -241.07169 120 -241.21681 490 -241.57333 120 -242.17558 1000 -242.22017 150 -242.90672 90 -243.06592 80 -243.15961 200 -243.17874 150 -243.19585 60 -245.08127 170 - -NAME: osthol -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: MBRLOUHOWLUMFF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC=C(C)C -RETENTIONTIME: -CCS: 158.2950187 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -59.01238 170 -61.98688 600 -63.96097 70 -78.95757 70 -78.98446 160 -79.95589 220 -80.96372 320 -96.95866 50 -99.92435 120 -106.97939 130 -115.91931 70 -121.99038 1000 -126.95159 90 -134.8933 50 -138.9516 50 -149.0013 160 -152.99454 50 -162.83784 190 -162.94925 110 -164.83495 50 -170.90938 70 -174.03107 110 -175.03886 430 -178.94431 200 -181.15863 750 -182.16202 90 -184.00069 430 -184.50221 210 -184.99792 100 -197.90535 50 -210.95462 50 -215.07045 50 -224.16481 160 -225.00685 60 -225.02432 220 -225.14888 730 -226.02414 140 -226.15234 110 -227.07065 70 -241.21681 210 -242.1756 290 -242.22018 70 -243.1597 180 -245.08142 70 - -NAME: osthol -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Coumarins and derivatives -INCHIKEY: MBRLOUHOWLUMFF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC=C(C)C -RETENTIONTIME: -CCS: 158.2950187 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01238 170 -61.98688 730 -63.96097 200 -64.96879 70 -74.98933 90 -78.9576 160 -78.98447 120 -79.9559 1000 -80.96372 380 -92.9999 110 -94.9794 60 -94.99675 50 -96.95869 70 -99.92434 190 -102.9457 100 -106.97941 240 -115.91929 100 -118.94066 70 -121.99036 900 -134.8933 70 -140.89873 50 -145.02817 50 -147.04387 120 -152.96683 50 -162.83788 80 -162.9493 70 -174.03111 70 -175.03885 250 -181.15862 90 -184.00072 170 -184.50226 100 -208.9754 80 -225.02406 70 -225.14886 50 - -NAME: 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: 7,7'-epoxylignans -INCHIKEY: GMXMKSFJQLFOSO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC(C3=CC=C(O)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: 203.2815479 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -136.01529 310 -137.02327 70 -151.03882 1000 -152.04221 80 -295.09729 50 -310.12097 90 -328.13126 60 -343.15469 60 - -NAME: 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: 7,7'-epoxylignans -INCHIKEY: GMXMKSFJQLFOSO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC(C3=CC=C(O)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: 203.2815479 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02813 60 -136.01534 1000 -137.01848 50 -137.0233 90 -149.05969 50 -151.03885 880 -152.04219 60 -165.0546 70 -175.07545 160 -176.0838 80 -295.09698 100 - -NAME: 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: 7,7'-epoxylignans -INCHIKEY: GMXMKSFJQLFOSO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC(C3=CC=C(O)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: 203.2815479 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -108.02033 90 -109.02814 80 -136.01532 1000 -137.01845 50 -137.02335 60 -151.03886 80 -160.0518 60 -175.07541 110 - -NAME: (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear diarylheptanoids -INCHIKEY: IWGKJEFGMDTVIL-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 204.5135426 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.04884 1000 -93.03316 110 -121.02814 620 -189.09111 280 -205.08617 600 -206.08955 70 -311.12851 90 - -NAME: (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear diarylheptanoids -INCHIKEY: IWGKJEFGMDTVIL-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 204.5135426 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.04881 1000 -93.03323 90 -121.02814 530 -189.09111 80 -205.08617 90 - -NAME: (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one -PRECURSORMZ: 311.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O4 -Ontology: Linear diarylheptanoids -INCHIKEY: IWGKJEFGMDTVIL-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 204.5135426 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.04881 1000 -93.03321 170 -121.0282 460 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03315 150 -109.02818 70 -121.0282 370 -149.05959 260 -163.07535 120 -165.05457 1000 -166.05788 90 -179.07037 450 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03315 460 -83.04883 110 -93.03323 70 -109.02819 130 -121.0282 1000 -122.03155 70 -147.04396 70 -149.05959 280 -163.07533 110 -165.05457 880 -166.05788 80 -179.07037 210 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03315 500 -83.04881 120 -93.03323 190 -109.02818 120 -121.02821 1000 -122.03159 70 -147.04395 70 -165.05457 80 - -NAME: 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid -PRECURSORMZ: 365.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGTNXGSCHXKQJX-OQAPJDJNSA-N -SMILES: O=C(O)C=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C1O -RETENTIONTIME: -CCS: 186.0909869 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.03622 60 -202.02625 1000 -203.02917 100 - -NAME: 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid -PRECURSORMZ: 365.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGTNXGSCHXKQJX-OQAPJDJNSA-N -SMILES: O=C(O)C=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C1O -RETENTIONTIME: -CCS: 186.0909869 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -158.03621 170 -159.04449 70 -202.02625 1000 -203.0295 100 - -NAME: 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid -PRECURSORMZ: 365.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGTNXGSCHXKQJX-OQAPJDJNSA-N -SMILES: O=C(O)C=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C1O -RETENTIONTIME: -CCS: 186.0909869 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -158.03612 1000 -159.04497 200 -202.02638 960 -203.02995 100 - -NAME: 6-Hydroxysumatrol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: RMAYNNFCPNGTQW-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 217.9238861 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -123.08022 230 -147.08031 100 -191.07047 1000 -192.07387 100 - -NAME: 6-Hydroxysumatrol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: RMAYNNFCPNGTQW-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 217.9238861 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -83.01245 170 -105.06963 60 -107.0489 130 -123.08022 820 -124.08357 60 -147.08031 360 -149.05957 150 -163.07538 70 -191.0705 1000 -192.07391 100 -351.08725 70 -365.06622 70 - -NAME: 6-Hydroxysumatrol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: RMAYNNFCPNGTQW-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: 217.9238861 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -65.00185 150 -79.05394 240 -81.03316 130 -81.06955 170 -83.01248 280 -95.04884 90 -105.06963 320 -107.04887 710 -108.02033 90 -121.06461 80 -123.08026 1000 -124.08361 60 -131.04903 50 -145.0647 50 -147.08037 260 -149.02336 50 -149.05971 230 -163.00256 120 -163.07536 130 -191.07039 170 -201.01845 60 -204.00565 60 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01241 430 -71.01244 200 -89.02302 120 -101.02305 120 -113.02312 60 -293.04544 1000 -294.04892 160 -311.05597 100 -323.05585 70 -341.0665 60 -413.08765 160 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 560 -71.01243 210 -89.02306 70 -101.02306 70 -269.0455 50 -282.05292 70 -293.04529 1000 -294.04865 160 -311.05585 80 -323.05588 60 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 1000 -71.01244 330 -85.02808 70 -117.03329 290 -131.0126 130 -173.02339 140 -175.00264 390 -269.04541 60 -281.04535 110 -283.06085 100 -293.0455 550 -294.04895 80 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.02818 210 -121.02816 70 -207.10185 1000 -208.10538 130 -219.10202 60 -329.13919 420 -330.14267 100 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.02818 180 -121.02818 100 -122.036 90 -207.10184 1000 -208.10539 130 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.0332 70 -108.02032 170 -109.02818 290 -121.02818 230 -122.03604 1000 -123.03933 60 -135.04395 60 -137.05962 80 -207.10187 550 -208.10538 70 - -NAME: 2,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: ZCBRYYRPNSHPER-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 277.9280295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 510 -71.01241 200 -85.0281 60 -89.02304 150 -101.02306 120 -113.02303 100 -587.39484 1000 -588.39838 330 - -NAME: 2,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: ZCBRYYRPNSHPER-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 277.9280295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 1000 -71.01242 390 -85.02808 130 -89.02299 120 -101.02303 120 -113.02312 110 -587.39532 450 -588.39856 150 - -NAME: 2,2,6b,9,9,12a-hexamethyl-4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-6a-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: ZCBRYYRPNSHPER-UHFFFAOYSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 277.9280295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01241 1000 -71.01243 330 -85.02808 120 - -NAME: (E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one -PRECURSORMZ: 395.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O5 -Ontology: 3-prenylated chalcones -INCHIKEY: GGNVSANPVOEGII-GXDHUFHOSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=C(OC)C=C(OC)C(=C2OC)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01242 70 -61.98693 130 -78.98452 120 -79.95594 250 -80.96378 440 -94.97949 190 -96.95872 520 -110.95669 80 -110.9744 190 -112.93588 130 -126.95158 1000 -128.94745 50 -134.91801 50 -156.90823 70 -160.84097 190 -162.83803 90 -184.91859 90 -218.88318 90 -230.90672 100 -252.88892 80 -260.86212 200 -260.87292 80 -311.16852 410 -312.17181 130 -337.108 60 -363.12375 60 -365.10275 200 -366.10785 60 -367.11823 200 -395.24442 520 -395.38885 120 -396.24689 100 -397.22528 140 - -NAME: (E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one -PRECURSORMZ: 395.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O5 -Ontology: 3-prenylated chalcones -INCHIKEY: GGNVSANPVOEGII-GXDHUFHOSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=C(OC)C=C(OC)C(=C2OC)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01242 70 -61.98694 120 -63.96101 60 -78.9845 110 -79.95596 400 -80.96379 540 -94.97945 180 -96.95875 960 -110.95669 70 -110.9744 170 -112.93597 110 -118.94077 100 -126.95166 1000 -128.94745 50 -134.91797 150 -156.90816 60 -160.8409 150 -162.83798 70 -260.86154 70 -260.87408 90 -311.16843 320 -312.17191 110 -337.108 70 -339.12344 90 -365.10294 80 -367.1185 70 -395.24487 200 -397.22543 60 - -NAME: (E)-3-(4-methoxyphenyl)-1-[2,4,6-trimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one -PRECURSORMZ: 395.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O5 -Ontology: 3-prenylated chalcones -INCHIKEY: GGNVSANPVOEGII-GXDHUFHOSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=C(OC)C=C(OC)C(=C2OC)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 60 -61.98694 120 -63.96103 120 -76.9511 60 -78.9845 80 -79.95596 810 -80.96378 720 -94.97945 170 -96.95876 1000 -102.94582 80 -110.9567 60 -110.97443 90 -112.93597 70 -118.94075 260 -119.04893 100 -126.95164 590 -134.91792 230 -160.8409 70 -183.01118 300 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: CVPYYBCSHSCXJQ-DXKBKAGUSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 222.5319571 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -224.04732 60 -241.05014 420 -242.05786 370 -256.0737 70 -257.0816 1000 -258.08505 150 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: CVPYYBCSHSCXJQ-DXKBKAGUSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 222.5319571 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -197.06009 70 -224.04736 90 -241.0502 1000 -242.05722 280 -257.0817 230 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 419.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: CVPYYBCSHSCXJQ-DXKBKAGUSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: 222.5319571 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -185.05991 70 -197.06012 160 -199.03934 130 -213.05518 160 -240.0424 80 -241.0502 1000 -242.05374 140 - -NAME: 3-[(Z)-heptadec-10-enyl]benzene-1,2-diol -PRECURSORMZ: 345.2798767089844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38O2 -Ontology: Catechols -INCHIKEY: FNLMCNKPGGHKQL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 228.5194339 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -345.27948 1000 -346.28281 240 - -NAME: 3-[(Z)-heptadec-10-enyl]benzene-1,2-diol -PRECURSORMZ: 345.2798767089844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38O2 -Ontology: Catechols -INCHIKEY: FNLMCNKPGGHKQL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 228.5194339 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.03601 180 -135.04387 80 -345.27969 1000 -346.28317 230 - -NAME: 3-[(Z)-heptadec-10-enyl]benzene-1,2-diol -PRECURSORMZ: 345.2798767089844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38O2 -Ontology: Catechols -INCHIKEY: FNLMCNKPGGHKQL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 228.5194339 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -122.03607 1000 -123.0394 60 -135.04393 410 -136.01534 80 -149.05963 80 -205.12274 60 -345.2796 80 - -NAME: ANISOCOUMARIN H -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Terpene lactones -INCHIKEY: VNADFOGBKXRWGC-RIYZIHGNSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC(O)C=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 194.9837519 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -74.98937 80 -79.95596 210 -80.96378 200 -91.02068 700 -110.95668 50 -143.90025 60 -156.90814 50 -183.01109 60 -201.11243 60 -229.08656 50 -311.16833 1000 -311.29529 160 -312.17163 620 -312.29868 70 -313.16498 110 -315.16309 70 - -NAME: ANISOCOUMARIN H -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Terpene lactones -INCHIKEY: VNADFOGBKXRWGC-RIYZIHGNSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC(O)C=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 194.9837519 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -74.98935 230 -78.9845 60 -79.95593 440 -80.96378 280 -91.02069 880 -92.99996 120 -96.95872 60 -110.9567 80 -112.93595 60 -143.9003 60 -174.03116 60 -183.01111 570 -184.01477 70 -185.00703 50 -283.11032 50 -311.16855 1000 -311.29541 70 -312.17197 670 -313.16379 120 -315.16342 70 - -NAME: ANISOCOUMARIN H -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Terpene lactones -INCHIKEY: VNADFOGBKXRWGC-RIYZIHGNSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC(O)C=C(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 194.9837519 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -74.98936 310 -79.95594 400 -80.96379 150 -91.02069 230 -92.99999 190 -183.01117 1000 -184.01411 210 -185.00717 110 -197.02708 80 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 201.11322021484378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O4 -Ontology: Oxolanes -INCHIKEY: IVOODSRSVJPWLY-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)C -RETENTIONTIME: -CCS: 150.1417294 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03315 1000 -69.03317 100 -87.04374 60 -95.08525 210 -97.06453 270 -111.0802 510 -121.10098 80 -157.12224 520 -162.83803 80 -164.8351 90 -199.80417 60 -201.11246 310 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 201.11322021484378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O4 -Ontology: Oxolanes -INCHIKEY: IVOODSRSVJPWLY-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)C -RETENTIONTIME: -CCS: 150.1417294 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03315 1000 -69.03316 60 -97.06454 210 -111.08024 270 -157.12228 70 -162.83795 70 -164.83504 80 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 201.11322021484378 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O4 -Ontology: Oxolanes -INCHIKEY: IVOODSRSVJPWLY-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)C -RETENTIONTIME: -CCS: 150.1417294 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03315 1000 -97.06454 110 -111.08023 60 -162.83798 50 -164.83505 70 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: YTXIGTCAQNODGD-UJPOAAIJSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C1)C -RETENTIONTIME: -CCS: 176.37608 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01246 120 -85.02816 50 -113.02316 50 -123.04391 1000 -124.04708 70 -283.26416 230 -284.26755 80 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: YTXIGTCAQNODGD-UJPOAAIJSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C1)C -RETENTIONTIME: -CCS: 176.37608 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01245 90 -85.02818 60 -123.04387 1000 -124.0471 70 -283.26401 70 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: YTXIGTCAQNODGD-UJPOAAIJSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C1)C -RETENTIONTIME: -CCS: 176.37608 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01247 80 -79.05394 240 -81.03321 220 -123.04393 1000 -124.0471 70 - -NAME: bonactin -PRECURSORMZ: 399.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03317 330 -69.03317 130 -71.04882 290 -83.04886 60 -95.08528 180 -97.06454 90 -111.08025 180 -157.12225 70 -171.138 710 -172.14131 70 -183.10165 250 -201.11247 130 -215.12817 1000 -216.13155 100 - -NAME: bonactin -PRECURSORMZ: 399.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03317 1000 -69.03316 250 -71.04881 990 -83.04887 130 -95.08529 190 -97.06454 290 -111.08024 550 -135.11671 70 -171.13797 450 -183.10184 110 -214.1946 100 -215.12827 340 - -NAME: bonactin -PRECURSORMZ: 399.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03317 1000 -69.03315 110 -71.04881 900 -83.04882 70 -97.06452 210 -111.08023 160 - -NAME: (E)-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid -PRECURSORMZ: 335.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O7 -Ontology: Phthalides -INCHIKEY: OGJCZLOIKMTMKF-XBXARRHUSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)C(O)CC(=O)O -RETENTIONTIME: -CCS: 192.3440873 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01244 100 -96.95879 270 -173.05988 60 -191.03416 60 -193.04991 80 -197.09648 150 -199.07574 430 -200.07899 50 -203.03429 230 -214.09938 140 -216.9088 80 -229.12288 180 -232.07372 70 -233.08147 130 -240.07874 100 -241.08661 270 -243.06581 60 -247.09721 440 -248.10057 60 -258.08945 240 -259.09564 60 -260.0687 90 -261.07663 230 -273.11304 1000 -274.11646 170 -275.09244 220 -291.12357 50 -317.10269 120 - -NAME: (E)-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid -PRECURSORMZ: 335.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O7 -Ontology: Phthalides -INCHIKEY: OGJCZLOIKMTMKF-XBXARRHUSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)C(O)CC(=O)O -RETENTIONTIME: -CCS: 192.3440873 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01243 130 -96.95878 450 -173.05981 250 -178.02631 80 -187.07555 110 -191.03419 170 -193.04996 70 -197.09641 110 -199.07574 1000 -200.07884 120 -203.03421 800 -204.03745 80 -213.09142 100 -214.09953 160 -229.12299 80 -232.07373 100 -233.08157 130 -240.07886 100 -241.08672 170 -243.06598 110 -247.09732 230 -258.08969 170 -260.06891 100 -261.07657 160 -273.11325 260 -275.09241 80 - -NAME: (E)-3-hydroxy-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid -PRECURSORMZ: 335.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O7 -Ontology: Phthalides -INCHIKEY: OGJCZLOIKMTMKF-XBXARRHUSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)C(O)CC(=O)O -RETENTIONTIME: -CCS: 192.3440873 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 80 -96.95877 450 -173.05983 420 -177.0547 60 -178.02625 80 -187.07562 170 -191.03415 230 -199.07561 1000 -200.07898 140 -203.03426 940 -204.03751 110 -213.09146 60 - -NAME: 4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: 7,9'-epoxylignans -INCHIKEY: MWQRAOGWLXTMIC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 212.0473358 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -109.02818 90 -136.01534 110 -151.03888 390 -160.05203 50 -172.05206 80 -175.03912 60 -176.04704 160 -189.05489 120 -190.06276 360 -191.07068 380 -267.06622 80 -279.06613 280 -282.08954 340 -283.09308 60 -294.08951 380 -295.09302 70 -297.0773 70 -297.11285 570 -298.11624 100 -309.11313 90 -312.1001 860 -313.10385 160 -327.12344 1000 -328.12704 200 - -NAME: 4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: 7,9'-epoxylignans -INCHIKEY: MWQRAOGWLXTMIC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 212.0473358 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -109.02819 830 -121.02827 60 -122.03611 70 -136.01537 620 -145.02832 80 -146.03621 210 -151.03888 660 -159.04416 50 -160.05197 130 -161.05977 190 -172.05209 300 -175.03911 430 -176.04723 410 -188.04712 50 -189.05495 590 -190.06296 500 -191.07108 240 -214.48888 100 -251.07086 170 -261.05536 90 -263.07089 60 -266.05823 70 -267.06601 940 -268.06964 140 -278.0582 60 -279.06589 1000 -280.06937 180 -282.08948 700 -283.09366 140 -293.08191 150 -294.08948 360 -295.09299 60 -297.0766 390 -297.11282 270 -298.08038 60 -311.09232 60 -312.1001 970 -313.10352 160 -327.12344 170 - -NAME: 4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: 7,9'-epoxylignans -INCHIKEY: MWQRAOGWLXTMIC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 212.0473358 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -108.02032 100 -109.02817 1000 -110.03159 50 -121.02821 190 -122.03599 120 -136.01535 790 -145.02837 110 -146.03621 180 -147.0442 190 -151.03899 100 -159.04417 110 -160.05203 50 -161.05983 190 -171.04417 80 -172.05222 120 -174.03125 60 -175.03911 320 -176.04752 80 -189.05481 280 -223.07599 110 -233.06035 60 -239.07101 140 -249.05527 60 -250.06328 120 -251.07112 240 -261.05557 110 -262.06281 80 -266.05853 130 -267.06616 380 -268.07104 80 -278.05814 90 -279.06598 150 - -NAME: [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate -PRECURSORMZ: 333.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O5 -Ontology: Sesquiterpene lactones -INCHIKEY: WKUOPGZYLRFCHJ-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(C)C -RETENTIONTIME: -CCS: 183.4459811 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -87.04378 450 -89.02302 140 -94.97945 90 -96.95876 210 -139.1116 50 -171.10164 80 -172.10497 80 -173.10657 60 -193.12248 120 -211.13339 70 -212.13672 110 -213.13901 150 -230.14732 70 -231.14937 110 -275.89789 130 -277.89478 110 -295.86108 80 -313.2388 100 -331.24982 1000 -332.1741 100 -332.25305 380 -333.20767 700 -333.25464 60 -334.2103 150 -335.18814 60 -335.22351 130 - -NAME: [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate -PRECURSORMZ: 333.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O5 -Ontology: Sesquiterpene lactones -INCHIKEY: WKUOPGZYLRFCHJ-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(C)C -RETENTIONTIME: -CCS: 183.4459811 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -59.01245 100 -61.98696 90 -78.98447 60 -79.95596 120 -80.96376 60 -83.04882 80 -85.02812 80 -87.04379 1000 -89.02304 310 -94.97946 270 -96.95877 660 -97.06454 90 -99.08018 80 -123.08025 250 -125.09593 60 -127.11163 260 -128.11497 70 -139.1116 140 -140.11504 80 -155.10663 90 -157.1223 190 -171.10164 230 -172.10492 150 -173.10655 120 -184.00073 50 -193.08597 60 -193.12251 210 -201.11252 70 -211.13341 110 -212.13676 190 -213.1391 240 -230.14746 60 -231.14963 100 -242.86391 140 -244.86046 100 -257.88733 110 -259.88409 90 -268.09558 200 -268.59744 70 -271.2066 150 -275.89777 240 -277.89471 220 -295.22775 70 -313.23831 310 -314.24173 100 -316.88269 90 -329.23337 200 -330.23672 80 -331.24896 910 -332.25253 380 -333.20712 840 -334.21042 180 -335.22327 190 - -NAME: [(1S,3aR,5R,5aR,8aR,9S,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] 2-methylpropanoate -PRECURSORMZ: 333.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O5 -Ontology: Sesquiterpene lactones -INCHIKEY: WKUOPGZYLRFCHJ-APDQSUQKSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C(C)C -RETENTIONTIME: -CCS: 183.4459811 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01246 110 -61.98697 130 -63.96107 90 -79.95599 440 -80.96382 90 -83.04884 110 -87.04379 850 -89.02303 240 -94.97946 430 -96.95876 1000 -97.06458 100 -99.08019 60 -121.06469 110 -123.08025 390 -125.09602 70 -127.11161 290 -155.10664 60 -157.12245 80 -171.1017 100 -184.00092 80 -204.01669 120 -242.86382 440 -243.86382 60 -244.84341 110 -244.86087 380 -246.84042 80 -271.20667 50 - -NAME: 1,7-bis(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Linear diarylheptanoids -INCHIKEY: QUHYUSAHBDACNG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 185.100385 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.0332 70 -191.1069 1000 -192.11026 120 -297.1503 60 - -NAME: 1,7-bis(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Linear diarylheptanoids -INCHIKEY: QUHYUSAHBDACNG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 185.100385 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -106.04111 70 -191.10681 1000 -192.11029 130 - -NAME: 1,7-bis(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 297.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O3 -Ontology: Linear diarylheptanoids -INCHIKEY: QUHYUSAHBDACNG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 185.100385 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03317 50 -83.04884 100 -93.03326 110 -106.04108 790 -107.04449 50 -183.01126 80 -191.10693 1000 -192.11029 130 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3253173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: Macrolactams -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -98.02339 1000 -136.07555 70 -149.07085 100 -153.10214 80 -155.11784 110 -163.08658 150 -167.08147 190 -179.0817 60 -181.09721 710 -182.1008 60 -185.09227 160 -199.10797 230 -217.1187 140 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3253173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: Macrolactams -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -72.04408 50 -82.02843 50 -98.02339 1000 -136.07555 60 -149.07085 60 -153.10214 60 -163.08661 90 -167.08153 60 -181.09724 250 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3253173828125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: Macrolactams -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -72.04408 80 -82.02843 50 -98.02339 1000 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Phenolic glycosides -INCHIKEY: OONDLKCAZJZRCW-CTPWMPFQSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 198.398471 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.02817 50 -135.0439 60 -161.02325 1000 -162.02657 80 -179.03403 110 -323.07697 60 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Phenolic glycosides -INCHIKEY: OONDLKCAZJZRCW-CTPWMPFQSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 198.398471 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.02818 110 -133.02824 130 -135.04395 100 -161.02328 1000 -162.02661 80 -179.03397 70 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Phenolic glycosides -INCHIKEY: OONDLKCAZJZRCW-CTPWMPFQSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 198.398471 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -108.02035 130 -109.02817 260 -132.02045 60 -133.02823 1000 -134.03159 70 -135.04395 190 -161.0233 670 -162.02666 60 - -NAME: (3aR,4aS,5S,5aR,6aR)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Xanthanolides -INCHIKEY: MTIXBBDFRVGBOQ-WQFFSLPPSA-N -SMILES: O=C1OC2CC3(C)C(CCC(O)C)C3CC2C1=C -RETENTIONTIME: -CCS: 165.9261048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03316 70 -78.98453 50 -79.95598 120 -80.9638 550 -110.95665 140 -121.06455 60 -126.95164 60 -128.9474 50 -149.09604 80 -163.11176 100 -177.12747 70 -186.95532 120 -187.11191 60 -203.14326 1000 -204.14671 400 -247.1335 480 -248.13704 260 -249.14951 510 -250.1532 80 - -NAME: (3aR,4aS,5S,5aR,6aR)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Xanthanolides -INCHIKEY: MTIXBBDFRVGBOQ-WQFFSLPPSA-N -SMILES: O=C1OC2CC3(C)C(CCC(O)C)C3CC2C1=C -RETENTIONTIME: -CCS: 165.9261048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03316 80 -78.98453 90 -79.95598 210 -80.9638 610 -110.95666 120 -121.06456 90 -124.97237 50 -126.95164 50 -128.9474 50 -149.09602 140 -163.11174 160 -184.00081 60 -187.11189 130 -203.14328 1000 -204.14673 400 -247.13344 120 -248.13705 70 -249.14941 170 - -NAME: (3aR,4aS,5S,5aR,6aR)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Xanthanolides -INCHIKEY: MTIXBBDFRVGBOQ-WQFFSLPPSA-N -SMILES: O=C1OC2CC3(C)C(CCC(O)C)C3CC2C1=C -RETENTIONTIME: -CCS: 165.9261048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03316 140 -63.96104 130 -64.95111 70 -78.98454 230 -79.95596 780 -80.96378 1000 -81.03316 100 -89.95897 80 -96.95874 100 -110.95664 140 -112.93598 60 -121.06464 200 -124.97236 60 -133.06468 180 -135.08034 120 -137.09598 70 -149.09598 180 -163.11166 310 -164.11494 90 -184.00075 60 -187.112 280 -188.11519 90 -201.12767 60 -203.1434 460 -204.14688 190 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one -PRECURSORMZ: 765.4066772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O14 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: ZBLWKSUMHLVXAM-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)C)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 269.3015736 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01242 1000 -71.01241 760 -73.02808 150 -85.0281 110 -87.00741 60 -89.02306 720 -95.01249 50 -101.02309 630 -113.02309 360 -119.03371 280 -131.03372 130 -143.03372 70 -161.04436 180 -179.05507 70 -221.06616 220 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one -PRECURSORMZ: 765.4066772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O14 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: ZBLWKSUMHLVXAM-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)C)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 269.3015736 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 1000 -71.01243 750 -73.02809 170 -85.0281 160 -87.00739 60 -89.02305 350 -95.01249 60 -101.02304 400 -113.02307 230 -119.03369 90 -131.03372 60 -161.0444 80 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one -PRECURSORMZ: 765.4066772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O14 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: ZBLWKSUMHLVXAM-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)C)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 269.3015736 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01751 50 -59.01243 1000 -71.01245 590 -73.02808 130 -85.02814 210 -87.00739 60 -89.02306 50 -101.02306 130 -113.02312 70 - -NAME: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: DDHXERAMOVJOAJ-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 -RETENTIONTIME: -CCS: 181.7506565 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 1000 -201.12769 50 -219.13843 440 -220.14175 60 -261.14935 60 -305.13931 70 - -NAME: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: DDHXERAMOVJOAJ-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 -RETENTIONTIME: -CCS: 181.7506565 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01243 1000 -219.13841 220 - -NAME: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: DDHXERAMOVJOAJ-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 -RETENTIONTIME: -CCS: 181.7506565 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01243 1000 - -NAME: 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Menthane monoterpenoids -INCHIKEY: ZIOCYJNRYIRTQD-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)C1(C(=O)C(C)C)CC(=O)C(C)CC1 -RETENTIONTIME: -CCS: 170.9942959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -85.02809 410 -138.06738 340 -181.12245 1000 -182.1257 110 - -NAME: 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Menthane monoterpenoids -INCHIKEY: ZIOCYJNRYIRTQD-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)C1(C(=O)C(C)C)CC(=O)C(C)CC1 -RETENTIONTIME: -CCS: 170.9942959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -85.02809 520 -109.06458 190 -138.06738 1000 -139.07011 60 -163.11166 160 -181.12239 940 -182.12573 110 - -NAME: 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Menthane monoterpenoids -INCHIKEY: ZIOCYJNRYIRTQD-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)C1(C(=O)C(C)C)CC(=O)C(C)CC1 -RETENTIONTIME: -CCS: 170.9942959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -85.02809 490 -85.0645 80 -107.04894 50 -109.06458 530 -111.08021 150 -138.06738 1000 -139.07037 60 -139.07596 90 -151.11174 70 -163.11177 220 -181.12253 210 - -NAME: [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular pyranocoumarins -INCHIKEY: GVBNSPFBYXGREE-CDDDFZJFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(C)CC)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.822689 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 1000 -61.98693 440 -63.96103 80 -78.98453 140 -92.92666 70 -94.97948 90 -96.95872 100 -119.94569 90 -141.01569 800 -325.18472 110 -326.18805 110 - -NAME: [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular pyranocoumarins -INCHIKEY: GVBNSPFBYXGREE-CDDDFZJFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(C)CC)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.822689 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 1000 -61.98693 390 -63.96102 90 -78.98452 100 -92.92665 50 -94.97947 80 -96.95872 80 -141.01566 240 -325.18481 70 -326.1882 70 - -NAME: [(9R,10R)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 2-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular pyranocoumarins -INCHIKEY: GVBNSPFBYXGREE-CDDDFZJFSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(C)CC)C(OC(=O)C)C32 -RETENTIONTIME: -CCS: 196.822689 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 1000 -61.98693 430 -63.96102 120 -78.98454 60 -79.95597 70 -94.97947 100 -96.95873 100 -197.02699 80 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol -PRECURSORMZ: 447.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O10 -Ontology: Terpene glycosides -INCHIKEY: AWDKYYYAAQQLEF-XRSPUIAPSA-N -SMILES: OCC1OC(OCC2OC(OCC=C(C)CCC=C(C)C)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 214.2784987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0124 1000 -71.01241 590 -73.02808 50 -85.02808 90 -89.02303 480 -101.02308 340 -113.02307 190 -119.03368 110 -131.03369 330 -191.05516 90 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol -PRECURSORMZ: 447.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O10 -Ontology: Terpene glycosides -INCHIKEY: AWDKYYYAAQQLEF-XRSPUIAPSA-N -SMILES: OCC1OC(OCC2OC(OCC=C(C)CCC=C(C)C)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 214.2784987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 1000 -71.01242 510 -85.02808 110 -89.02302 240 -101.02306 200 -113.02303 110 -131.03369 190 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol -PRECURSORMZ: 447.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O10 -Ontology: Terpene glycosides -INCHIKEY: AWDKYYYAAQQLEF-XRSPUIAPSA-N -SMILES: OCC1OC(OCC2OC(OCC=C(C)CCC=C(C)C)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 214.2784987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01241 1000 -71.01243 380 -85.02809 110 -101.02305 70 - -NAME: Urushiol II -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: Catechols -INCHIKEY: GWOCLAPCXDOJRL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 214.5582479 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -317.24805 1000 -318.25146 210 - -NAME: Urushiol II -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: Catechols -INCHIKEY: GWOCLAPCXDOJRL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 214.5582479 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.03599 210 -135.04382 90 -317.24811 1000 -318.25159 220 - -NAME: Urushiol II -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: Catechols -INCHIKEY: GWOCLAPCXDOJRL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: 214.5582479 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -122.03601 1000 -123.0393 60 -135.04385 420 -136.01532 90 -149.05954 90 -177.09102 80 -317.24829 90 - -NAME: (3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate -PRECURSORMZ: 287.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O4 -Ontology: Guaianolides and derivatives -INCHIKEY: GKMFOEIZCLMZDE-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CC(OC(=O)C)C(=C)C23 -RETENTIONTIME: -CCS: 174.8781023 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03313 90 -59.01239 460 -61.98691 150 -111.04378 60 -185.09615 110 -207.01132 120 -217.12273 60 -232.92421 100 -268.94293 60 -270.92239 120 -285.27042 1000 -285.97412 120 -286.0437 70 -286.27304 140 -286.96942 130 -287.22244 60 -306.9433 80 - -NAME: (3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate -PRECURSORMZ: 287.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O4 -Ontology: Guaianolides and derivatives -INCHIKEY: GKMFOEIZCLMZDE-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CC(OC(=O)C)C(=C)C23 -RETENTIONTIME: -CCS: 174.8781023 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03314 200 -59.01239 1000 -61.98691 360 -79.95591 80 -83.04879 90 -93.03317 50 -94.97944 70 -111.04378 80 -160.84085 60 -185.09621 110 -207.01132 350 -214.91336 60 -232.92404 170 -268.94284 190 -269.94263 150 -270.92215 380 -270.93967 110 -285.27023 670 -285.97409 110 -286.04349 70 -286.27316 90 -286.96967 110 -287.03766 80 -306.94287 50 - -NAME: (3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl) acetate -PRECURSORMZ: 287.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O4 -Ontology: Guaianolides and derivatives -INCHIKEY: GKMFOEIZCLMZDE-UHFFFAOYSA-N -SMILES: O=C1OC2C(C1=C)CCC(=C)C3CC(OC(=O)C)C(=C)C23 -RETENTIONTIME: -CCS: 174.8781023 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03315 180 -59.0124 1000 -61.98691 440 -79.95592 290 -83.04881 80 -93.0332 60 -94.97945 80 -143.049 230 -207.01134 180 -210.9549 60 -214.91345 220 -268.94308 180 -269.94284 180 -270.9223 360 -270.94 110 -287.88861 70 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: XKIBNYJGNBTYMP-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(OC)=CC(O)=C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 189.9187607 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -105.03323 140 -123.04384 590 -139.03879 100 -149.02315 1000 -150.02647 80 -165.01819 140 -165.05452 70 -181.04956 470 -240.0423 70 -255.06602 80 -284.03244 200 -299.05573 530 -300.05933 90 -313.0715 90 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: XKIBNYJGNBTYMP-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(OC)=CC(O)=C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 189.9187607 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -105.0332 650 -123.04382 980 -124.01529 50 -124.04706 60 -139.03885 120 -149.02321 1000 -150.02644 80 -165.01813 120 -165.05453 130 -166.02612 260 -181.04958 740 -182.05295 60 -212.04701 60 -240.04225 200 -255.06601 90 -256.03751 60 -284.03232 400 -285.03589 60 -298.04779 110 -299.05548 200 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: XKIBNYJGNBTYMP-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(OC)=CC(O)=C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 189.9187607 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -65.00185 110 -79.05388 160 -81.03317 150 -105.0332 1000 -106.03658 70 -122.03596 220 -123.00743 110 -123.04379 710 -124.01522 160 -138.03091 200 -149.02313 190 -165.05469 60 -166.026 510 -176.01041 60 -181.04956 180 -212.04715 150 -228.04204 70 -240.04234 130 -256.03723 60 -267.02945 90 -284.03226 50 - -NAME: methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Fatty acid esters -INCHIKEY: FWHAYHIGJSFGKO-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC4OC4(C)C -RETENTIONTIME: -CCS: 230.433603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -132.02036 260 -145.02823 90 -189.01839 260 -190.02669 60 -204.04202 360 -308.06873 460 -309.07214 80 -321.07651 110 -349.14401 140 -379.11832 770 -379.97598 60 -380.12537 1000 -381.12909 200 -412.11581 60 - -NAME: methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Fatty acid esters -INCHIKEY: FWHAYHIGJSFGKO-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC4OC4(C)C -RETENTIONTIME: -CCS: 230.433603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -93.03318 90 -117.03323 120 -132.02037 740 -145.0282 790 -177.05481 80 -189.01836 690 -190.02626 90 -203.0341 220 -204.04216 270 -213.97501 120 -221.06015 60 -235.07585 120 -236.08363 520 -237.08766 80 -249.0916 80 -263.07101 160 -264.07858 110 -289.12299 90 -307.06076 50 -307.13321 140 -308.06848 1000 -309.07196 180 -321.07623 270 -322.08099 60 -349.14417 140 -363.1235 160 -379.11801 400 -380.12534 380 -381.12918 70 - -NAME: methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Fatty acid esters -INCHIKEY: FWHAYHIGJSFGKO-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC4OC4(C)C -RETENTIONTIME: -CCS: 230.433603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -93.03321 130 -116.02544 90 -117.03326 650 -119.04886 70 -131.04897 100 -132.02039 430 -133.02838 80 -145.02827 1000 -146.03163 80 -189.01842 90 -203.03419 60 -207.08084 170 -221.06012 210 -235.07602 420 -236.08327 150 -249.0916 100 -263.07095 110 -289.12296 50 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.3460693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: Macrolactams -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -98.02335 1000 -163.08647 50 -181.09723 290 -183.11284 140 -195.11299 50 -237.12393 80 -265.11902 300 -365.21887 100 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.3460693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: Macrolactams -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -98.02334 1000 -181.09723 120 -183.11279 90 -265.11914 130 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.3460693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: Macrolactams -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -98.02332 1000 - -NAME: apiosylskimmin -PRECURSORMZ: 455.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O12 -Ontology: Coumarin glycosides -INCHIKEY: SXPBJYHKMRWZNA-ZITSYKRSSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 224.6310366 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.0231 1000 -162.02646 90 - -NAME: apiosylskimmin -PRECURSORMZ: 455.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O12 -Ontology: Coumarin glycosides -INCHIKEY: SXPBJYHKMRWZNA-ZITSYKRSSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 224.6310366 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.02319 1000 -162.02657 90 - -NAME: apiosylskimmin -PRECURSORMZ: 455.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O12 -Ontology: Coumarin glycosides -INCHIKEY: SXPBJYHKMRWZNA-ZITSYKRSSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C=CC2C=C1 -RETENTIONTIME: -CCS: 224.6310366 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02817 190 -161.02321 1000 -162.0265 90 - -NAME: Prulaurasin -PRECURSORMZ: 294.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: ZKSZEJFBGODIJW-MXNNCRBYSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2921589 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0124 180 -71.0124 1000 -73.02803 350 -83.01241 100 -85.02808 390 -92.92662 70 -94.92369 50 -95.01245 90 -96.95872 160 -99.00737 110 -101.02303 500 -113.02306 530 -119.94565 110 -131.03641 70 -159.02866 70 -161.04439 230 -221.15408 50 -293.17877 330 -294.18228 50 - -NAME: Prulaurasin -PRECURSORMZ: 294.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: ZKSZEJFBGODIJW-MXNNCRBYSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2921589 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01748 90 -57.03313 70 -59.01238 240 -61.98691 80 -71.0124 1000 -73.02806 370 -83.01241 130 -85.02805 550 -92.92661 80 -94.92365 60 -95.01241 110 -96.95866 500 -99.00736 90 -101.02302 370 -113.023 330 -119.94559 80 -131.03639 50 -221.15405 60 -293.17908 140 - -NAME: Prulaurasin -PRECURSORMZ: 294.0982971191406 -PRECURSORTYPE: [M-H]- -FORMULA: C14H17NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: ZKSZEJFBGODIJW-MXNNCRBYSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.2921589 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01749 200 -57.03315 140 -59.01239 320 -61.98693 210 -71.0124 850 -73.02805 250 -79.95591 130 -83.01241 110 -85.02805 470 -92.92664 80 -94.9237 60 -95.01243 70 -96.95869 1000 -101.02304 130 -113.02308 60 -221.15416 60 - -NAME: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid -PRECURSORMZ: 237.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O3 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: LQZXAHKUYJVAAR-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C)CCCC(C)(C)C2CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.95663 50 -193.15887 70 -237.14899 1000 -238.15236 150 - -NAME: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid -PRECURSORMZ: 237.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O3 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: LQZXAHKUYJVAAR-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C)CCCC(C)(C)C2CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -110.95662 100 -191.14308 250 -193.15884 260 -237.14909 1000 -238.15247 150 - -NAME: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid -PRECURSORMZ: 237.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O3 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: LQZXAHKUYJVAAR-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C)CCCC(C)(C)C2CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -69.03314 260 -79.95589 70 -80.02529 50 -80.96372 110 -95.04877 70 -95.93309 50 -109.06452 50 -110.95661 360 -163.11163 310 -177.12727 70 -191.14308 1000 -192.14658 130 -193.15884 400 -194.16211 50 -237.14909 270 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 475.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O9 -Ontology: Curcuminoids -INCHIKEY: PVPDIJGSCANSAG-SRJJTFDTSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 217.9007394 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01237 460 -71.01238 270 -83.04876 450 -89.02298 220 -101.02303 110 -113.02301 90 -119.03364 70 -189.09105 1000 -190.09445 120 -295.13358 50 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 475.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O9 -Ontology: Curcuminoids -INCHIKEY: PVPDIJGSCANSAG-SRJJTFDTSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 217.9007394 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01237 530 -71.01238 260 -83.04877 1000 -89.02297 110 -101.02304 60 -113.02299 50 -189.09103 320 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 475.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O9 -Ontology: Curcuminoids -INCHIKEY: PVPDIJGSCANSAG-SRJJTFDTSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 217.9007394 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01238 550 -71.01239 210 -83.04877 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 445.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O11 -Ontology: O-glycosyl compounds -INCHIKEY: LQUPEGJECBPTCO-KDRUZJHHSA-N -SMILES: OC1COC(OCC2OC(OCCC3=CC=C(OC)C=C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 203.8733793 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01237 1000 -71.01238 690 -73.02805 120 -85.02804 70 -87.0073 50 -89.02297 670 -101.02297 300 -113.02299 140 -131.03366 340 -149.04427 70 -191.05507 260 - -NAME: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 445.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O11 -Ontology: O-glycosyl compounds -INCHIKEY: LQUPEGJECBPTCO-KDRUZJHHSA-N -SMILES: OC1COC(OCC2OC(OCCC3=CC=C(OC)C=C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 203.8733793 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01237 1000 -71.01238 580 -73.02805 120 -85.02805 90 -87.00732 90 -89.02298 340 -101.02298 210 -113.02297 70 -131.03362 290 -191.05513 80 - -NAME: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 445.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O11 -Ontology: O-glycosyl compounds -INCHIKEY: LQUPEGJECBPTCO-KDRUZJHHSA-N -SMILES: OC1COC(OCC2OC(OCCC3=CC=C(OC)C=C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 203.8733793 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01237 1000 -71.01238 430 -73.02805 100 -85.02805 90 -87.00732 110 -89.02299 50 -101.02298 90 -131.03366 60 - -NAME: herniarin -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: Coumarins and derivatives -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01237 80 -61.98688 1000 -79.95588 150 -80.9637 220 -82.95952 70 -89.02296 100 -94.97941 460 -95.97466 50 -111.08012 280 -112.08347 50 -115.91928 60 -117.01792 60 -131.08122 90 -131.92554 130 -132.02026 170 -143.89761 140 -144.89641 160 -145.89777 80 -146.89719 120 -147.04379 240 -155.9456 130 -156.94293 90 -173.08072 100 -173.11716 50 -173.90843 90 -173.9362 220 -174.85973 120 -174.90714 90 -174.93372 90 -175.0388 130 -175.90845 50 -176.85764 60 -176.90787 80 - -NAME: herniarin -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: Coumarins and derivatives -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01237 80 -61.98689 1000 -79.95588 170 -80.9637 190 -82.95952 60 -89.02296 90 -94.97941 450 -95.97466 60 -111.08009 200 -115.9193 90 -131.08121 70 -131.92551 190 -132.02023 240 -143.89761 160 -144.89638 170 -145.89775 90 -146.89717 140 -147.04378 120 -155.94557 120 -156.94305 80 -158.8848 50 -173.93628 110 -174.85976 100 -175.03882 100 -176.85764 50 - -NAME: herniarin -PRECURSORMZ: 175.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: Coumarins and derivatives -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01236 90 -61.98687 1000 -63.96096 50 -79.9559 310 -80.96372 140 -81.95168 60 -89.02296 70 -94.97934 430 -95.97461 50 -114.92271 50 -115.91925 110 -131.92549 240 -132.02031 190 -143.89758 170 -144.89639 170 -145.89774 100 -146.89716 140 -155.94562 110 -156.94305 80 -158.88483 60 -159.88376 50 -174.85983 60 - -NAME: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: CSATWRZOLKGPRW-KXIDKYMXSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5598291 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -123.04398 140 -135.04404 110 -136.05203 60 -151.03911 410 -162.03139 60 -163.03918 360 -167.03407 50 -181.04987 200 -189.01862 70 -190.0265 810 -191.03452 800 -192.03738 80 -203.03447 60 -208.03741 50 -209.04509 840 -210.04845 80 -220.03734 500 -221.04523 520 -222.04886 50 -239.05586 340 -243.10242 150 -269.08212 100 -271.09802 90 -283.09775 90 -297.07675 680 -298.08017 120 -299.0929 120 -309.07706 70 -315.08755 1000 -316.09079 180 -327.08734 310 -328.09088 50 -345.0979 420 -346.10141 80 - -NAME: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: CSATWRZOLKGPRW-KXIDKYMXSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5598291 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -93.03336 160 -109.02834 90 -121.02839 50 -122.03615 80 -123.04398 460 -134.03638 60 -135.04405 380 -136.05209 150 -137.0598 110 -148.01562 210 -149.02357 100 -150.03139 80 -151.03908 430 -161.0235 170 -162.03136 440 -163.0392 930 -165.05487 70 -167.03409 90 -175.0394 80 -177.05501 50 -179.03438 80 -181.04993 140 -189.0186 150 -190.02647 1000 -191.03458 960 -192.03813 70 -193.05 90 -203.03448 120 -209.04509 520 -213.74654 60 -220.03732 600 -221.0453 540 -239.05612 180 -241.08694 60 -243.10257 70 -269.08191 140 -271.09769 80 -297.07684 370 -298.08029 60 -299.0929 110 -309.07684 60 -315.08746 90 -327.08771 70 - -NAME: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 435.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: CSATWRZOLKGPRW-KXIDKYMXSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5598291 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -91.05404 50 -93.03333 280 -95.0126 70 -107.049 100 -109.02829 110 -119.0491 100 -121.02831 150 -122.03616 110 -123.04398 570 -134.03624 150 -135.04405 910 -136.04723 50 -136.05209 80 -137.02338 60 -137.05974 180 -147.04422 80 -148.01559 410 -149.02373 130 -150.0314 140 -151.03912 190 -161.0235 410 -162.03136 1000 -163.03947 680 -165.05484 50 -174.03143 50 -175.03944 90 -179.03421 70 -189.01862 60 -190.02654 160 -191.03456 180 -220.03734 80 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Benzophenones -INCHIKEY: GIJDACMRFIMBET-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 187.4102435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -105.03318 110 -123.04378 80 -149.02313 1000 -150.02647 80 -167.03374 760 -168.03711 60 -193.01328 210 -241.05009 150 -285.04013 450 -286.04346 70 -299.05576 110 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Benzophenones -INCHIKEY: GIJDACMRFIMBET-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 187.4102435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -105.03317 460 -123.04378 160 -149.0231 890 -150.02647 70 -167.03387 1000 -168.03726 80 -177.98975 90 -193.01326 180 -197.05988 150 -241.05 230 -285.04007 150 -299.05557 110 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Benzophenones -INCHIKEY: GIJDACMRFIMBET-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 187.4102435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -81.0331 50 -91.01753 80 -93.03312 70 -105.03317 1000 -106.03652 70 -108.02027 220 -123.0438 210 -125.02302 90 -133.99954 70 -149.02312 260 -167.03384 570 -177.01834 50 -177.98976 80 -197.05995 90 -241.04988 60 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -59.01237 690 -61.98689 420 -63.96098 320 -71.01241 50 -72.99167 50 -75.00732 120 -78.98448 590 -79.95592 690 -80.96374 1000 -83.04877 110 -87.00729 60 -94.97939 470 -96.95864 680 -99.04372 190 -110.9566 120 -110.97437 190 -112.93583 130 -125.09584 100 -126.95154 730 -128.9473 60 -134.91789 60 -140.96722 60 -141.01559 90 -160.84079 130 -162.83786 60 -170.98341 80 -171.1015 160 -178.94426 100 -185.11713 70 -186.95525 120 -195.10149 50 -201.01834 250 -201.11227 60 -202.02162 160 -209.11731 80 -242.90669 570 -244.87788 440 -258.88382 90 -264.95673 210 -265.14755 190 -266.15088 50 -283.26389 250 -291.19641 60 -293.21188 110 -311.22256 90 -315.25351 90 -318.86176 150 -325.18372 130 -326.18735 60 -337.3472 80 -349.8797 160 -383.35303 110 -384.88333 60 -385.25864 70 -386.25583 60 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01237 560 -61.98689 330 -63.96099 350 -75.00734 80 -78.98449 390 -79.95592 840 -80.96374 1000 -83.04877 90 -94.97942 390 -96.95864 740 -98.95444 50 -99.04375 120 -110.95652 110 -110.97435 120 -112.93584 110 -121.99033 70 -125.09579 100 -126.95152 460 -134.91786 90 -160.84084 100 -161.02327 50 -170.98347 110 -171.10149 110 -174.03104 50 -178.94427 220 -189.01839 50 -201.01833 170 -202.02162 120 -242.90677 210 -244.87788 310 -265.14737 90 -283.26373 170 -318.86166 150 -325.18393 90 -337.34729 80 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01237 300 -61.98691 230 -63.96099 380 -78.98448 170 -79.95592 1000 -80.96374 710 -94.97941 280 -96.95864 600 -106.97946 150 -110.95662 50 -110.97435 70 -112.93584 50 -121.99033 130 -126.95159 130 -134.91786 100 -138.9225 60 -154.91747 60 -162.94925 50 -178.94424 80 -197.02693 50 -201.0184 60 -244.8779 90 -318.86182 90 - -NAME: 2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: MMLPRYWSGSVRRN-QRJNDHJOSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C)CCCC2(C)CC1O -RETENTIONTIME: -CCS: 167.9201048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.04881 390 -151.11159 130 -187.14827 70 -203.1432 90 -205.15889 350 -206.16225 50 -231.13834 110 -249.14903 1000 -250.15248 160 - -NAME: 2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: MMLPRYWSGSVRRN-QRJNDHJOSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C)CCCC2(C)CC1O -RETENTIONTIME: -CCS: 167.9201048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.0488 1000 -151.11156 300 -184.00081 100 -187.14827 70 -203.14325 110 -205.15892 300 -231.1384 90 -249.14903 400 -250.15253 60 - -NAME: 2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: MMLPRYWSGSVRRN-QRJNDHJOSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C)CCCC2(C)CC1O -RETENTIONTIME: -CCS: 167.9201048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -67.01752 50 -83.04881 1000 -151.11154 190 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Cinnamylphenols -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -241.05008 180 -269.04526 1000 -270.04852 160 -284.06854 250 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Cinnamylphenols -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -136.98663 50 -181.0648 170 -183.04402 60 -241.05008 1000 -242.05338 150 -269.04526 980 -270.04852 160 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: Cinnamylphenols -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -65.00183 470 -136.98663 780 -169.06473 100 -171.04391 140 -181.06487 110 -183.04402 60 -199.03917 90 -213.05492 90 -241.05008 1000 -242.05338 150 -269.04526 60 - -NAME: 6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: UTPBMRNHPNUBLT-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C5OCOC5=C4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01239 90 -61.98692 140 -83.04879 70 -84.02022 200 -91.01751 410 -94.97943 70 -108.02026 230 -109.02808 160 -121.02809 160 -136.01521 540 -137.02321 250 -148.05179 60 -150.03101 90 -161.05954 80 -163.03894 110 -163.07526 200 -165.01813 840 -166.0215 60 -173.0596 70 -175.039 60 -176.04686 190 -189.05473 110 -191.03398 190 -191.0704 320 -201.05484 50 -204.0419 370 -217.04987 60 -219.06551 790 -220.0688 100 -312.17151 50 -317.21161 80 -339.19922 50 -341.10245 120 -369.09741 150 -370.10461 150 -371.11212 90 -399.1076 1000 -400.11099 220 - -NAME: 6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: UTPBMRNHPNUBLT-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C5OCOC5=C4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -59.0124 100 -61.9869 170 -68.9968 60 -81.03315 60 -83.04877 90 -84.02024 200 -91.0175 1000 -93.03312 60 -94.97942 60 -96.95863 80 -108.02026 540 -109.02806 270 -121.02811 240 -122.03592 90 -123.00745 90 -123.0438 60 -133.02815 60 -135.04384 110 -136.01527 720 -137.02319 370 -147.0439 80 -148.05177 140 -149.02316 80 -150.03104 170 -159.0439 100 -161.02325 120 -161.05966 140 -163.03883 190 -163.07529 290 -165.01807 830 -166.0215 50 -173.05971 90 -175.03897 170 -176.04694 270 -189.05476 120 -191.03386 180 -191.07048 180 -204.04202 390 -213.90685 60 -219.06541 250 -312.17172 50 -317.2117 70 -339.19965 50 -399.10785 70 - -NAME: 6-[3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 399.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O7 -Ontology: Furanoid lignans -INCHIKEY: UTPBMRNHPNUBLT-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C5OCOC5=C4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01239 70 -61.98691 190 -65.00182 90 -68.99672 110 -69.03315 60 -79.9559 60 -81.03314 80 -91.0175 1000 -93.03318 140 -94.97933 70 -96.95865 90 -108.02026 670 -109.02807 290 -119.04888 80 -121.02807 180 -122.03601 130 -131.04887 80 -133.02812 160 -135.04382 130 -136.01518 260 -137.02321 210 -145.02818 60 -147.04388 120 -149.02313 70 -150.03099 60 -159.04385 80 -161.02316 110 -163.03888 110 -165.01807 150 -175.03889 190 -183.01109 80 -203.03387 60 - -NAME: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: RMFDCHYDPYVNFA-AKVWERCLSA-N -SMILES: O=C(OC(C)CC(OC1OC(CO)C(O)C(O)C1O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 205.1969494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04887 370 -145.02817 760 -146.03156 70 -163.0388 1000 -164.04221 90 -411.16568 100 - -NAME: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: RMFDCHYDPYVNFA-AKVWERCLSA-N -SMILES: O=C(OC(C)CC(OC1OC(CO)C(O)C(O)C1O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 205.1969494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0124 90 -71.01241 60 -117.0332 100 -119.04881 990 -120.05215 80 -145.02821 1000 -146.03149 90 -163.03893 690 -164.04216 60 - -NAME: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: RMFDCHYDPYVNFA-AKVWERCLSA-N -SMILES: O=C(OC(C)CC(OC1OC(CO)C(O)C(O)C1O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 205.1969494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01239 150 -71.01241 70 -117.03321 930 -118.03654 70 -119.04886 1000 -120.05225 70 -145.02815 830 -146.03156 80 -163.03889 70 - -NAME: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: BARZJLALPXZLMN-RJGDCVCESA-N -SMILES: O=C(O)CC(C)CCC1=C(C(=O)CC2C1(C)CCCC2(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -275.23761 230 -319.22742 1000 -320.2308 220 - -NAME: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: BARZJLALPXZLMN-RJGDCVCESA-N -SMILES: O=C(O)CC(C)CCC1=C(C(=O)CC2C1(C)CCCC2(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -219.17465 70 -275.23761 990 -276.24097 190 -301.21695 90 -319.22748 1000 -320.23087 230 - -NAME: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: BARZJLALPXZLMN-RJGDCVCESA-N -SMILES: O=C(O)CC(C)CCC1=C(C(=O)CC2C1(C)CCCC2(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -95.04882 140 -163.11177 200 -189.12759 70 -203.14337 100 -205.1588 130 -219.17459 730 -220.17827 70 -233.19048 170 -259.20648 180 -275.23764 1000 -276.24109 140 -319.22745 110 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.20667 1000 -334.21033 220 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -85.06447 130 -271.20651 60 -333.20657 1000 -334.21011 230 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.06442 1000 -137.05951 60 -161.09595 410 -201.12762 100 -269.19073 220 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Linear diarylheptanoids -INCHIKEY: MAUAGULXOHJIER-SRJJTFDTSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 227.9444037 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01239 90 -71.0124 80 -101.02303 100 -299.16473 1000 -300.16809 190 -461.21771 60 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Linear diarylheptanoids -INCHIKEY: MAUAGULXOHJIER-SRJJTFDTSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 227.9444037 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01239 160 -71.01241 110 -85.02806 80 -101.023 80 -177.09093 60 -299.16479 1000 -300.1683 200 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Linear diarylheptanoids -INCHIKEY: MAUAGULXOHJIER-SRJJTFDTSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 227.9444037 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01751 260 -57.03314 80 -59.01239 1000 -71.01241 580 -73.02805 130 -83.01243 90 -85.02805 290 -93.03315 340 -101.02301 70 -106.04105 520 -119.0489 100 -121.06451 480 -123.04387 60 -149.05949 110 -175.1116 50 -177.09099 930 -191.10675 350 -299.16476 640 -300.16818 70 - -NAME: [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: VJVXQSFKTVUEFY-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(OC(=O)C(=CC)C)C(O)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.5554804 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 130 -61.98692 1000 -63.96101 120 -78.98451 230 -99.04377 100 -141.01564 100 -201.0184 130 -229.08649 120 -283.26395 90 -325.18396 330 -326.18729 160 -383.35321 60 - -NAME: [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: VJVXQSFKTVUEFY-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(OC(=O)C(=CC)C)C(O)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.5554804 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0124 180 -61.98692 1000 -63.96101 160 -78.98452 190 -99.04376 80 -161.02327 50 -174.0311 70 -201.01837 120 -229.08652 80 -283.26398 50 -325.18396 310 -326.18729 150 -337.34747 50 - -NAME: [3-hydroxy-3-methyl-1-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: Psoralens -INCHIKEY: VJVXQSFKTVUEFY-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(OC(=O)C(=CC)C)C(O)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.5554804 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01239 180 -61.98692 1000 -63.96102 240 -78.9845 110 -79.95593 110 -161.02328 60 -174.03114 80 -183.01108 170 -197.02684 180 -201.01843 70 -325.18405 60 - -NAME: (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-QEQKPWIDSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01239 60 -134.03603 110 -149.05951 1000 -150.06287 90 -193.04971 220 - -NAME: (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-QEQKPWIDSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01239 60 -134.03596 420 -149.05948 1000 -150.06282 90 - -NAME: (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-QEQKPWIDSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01241 80 -133.02824 80 -134.03596 1000 -135.03935 80 -149.05952 340 - -NAME: [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol -PRECURSORMZ: 323.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LOUPRKONTZGTKE-USWSZDBUSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 186.3232797 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -325.18372 1000 - -NAME: [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol -PRECURSORMZ: 323.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LOUPRKONTZGTKE-USWSZDBUSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 186.3232797 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01096 80 -197.02672 140 -198.03462 50 -325.18378 1000 - -NAME: [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol -PRECURSORMZ: 323.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LOUPRKONTZGTKE-USWSZDBUSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 186.3232797 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95586 50 -183.011 510 -184.01891 50 -197.02679 1000 -198.03461 110 -230.02473 50 -325.18393 130 - -NAME: [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 463.13580322265614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: MAWCJLLSYLMLHT-UTRMSSBJSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0124 1000 -151.07513 110 -195.06538 120 - -NAME: [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 463.13580322265614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: MAWCJLLSYLMLHT-UTRMSSBJSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01238 1000 -121.06451 100 -151.07521 70 - -NAME: [(2R,3R,4R,5R)-4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 463.13580322265614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: MAWCJLLSYLMLHT-UTRMSSBJSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01238 1000 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: DOVSRUBRIYLZCI-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -121.06448 800 -122.06784 60 -135.04378 90 -149.05948 140 -151.0752 1000 -152.07848 90 -195.06531 570 -196.06868 60 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: DOVSRUBRIYLZCI-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -119.04881 70 -121.06448 1000 -122.06789 70 -135.04388 90 -149.05956 110 -151.07512 320 -195.06535 80 -213.72517 60 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: DOVSRUBRIYLZCI-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -106.04092 60 -119.0488 100 -121.06452 1000 -135.04372 250 -219.71242 90 - -NAME: (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LQYPUZKOEZWGBX-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -68.99675 80 -110.02337 50 -111.00739 60 -111.01858 190 -121.06451 550 -135.04384 60 -149.05952 110 -151.0751 1000 -152.034 70 -152.07849 90 -182.04483 80 -195.06531 740 -196.06865 80 - -NAME: (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LQYPUZKOEZWGBX-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -68.99677 130 -82.02839 60 -111.00735 90 -111.01851 170 -121.0645 1000 -122.06783 60 -135.04382 90 -149.05957 130 -151.07515 540 -195.06519 170 -213.71696 70 -213.72404 100 - -NAME: (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.125244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LQYPUZKOEZWGBX-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -68.99673 250 -82.02836 250 -94.0284 60 -111.00736 290 -111.0186 100 -121.06453 1000 -135.04384 80 -219.71454 80 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 741.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O18 -Ontology: Lignan glycosides -INCHIKEY: FFDULTAFAQRACT-XKBSQSBASA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 253.1040152 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -166.02594 90 -181.04955 1000 -182.0529 80 -402.13153 180 -417.15524 450 -418.15869 90 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 741.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O18 -Ontology: Lignan glycosides -INCHIKEY: FFDULTAFAQRACT-XKBSQSBASA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 253.1040152 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -166.026 450 -181.04958 1000 -182.05298 80 -387.10812 230 -402.13147 110 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3S,3aR,6S,6aR)-6-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 741.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O18 -Ontology: Lignan glycosides -INCHIKEY: FFDULTAFAQRACT-XKBSQSBASA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 253.1040152 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.00742 60 -137.02307 230 -151.00238 540 -166.02599 1000 -167.02928 60 -177.01822 70 -181.04958 210 -387.10822 70 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-one -PRECURSORMZ: 645.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O17 -Ontology: Oligosaccharides -INCHIKEY: LLQBCHODNVGKSF-RVXDDWIJSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(C)C(O)C(O)C5O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 241.442977 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.01039 390 -191.03394 1000 -192.03726 100 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-one -PRECURSORMZ: 645.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O17 -Ontology: Oligosaccharides -INCHIKEY: LLQBCHODNVGKSF-RVXDDWIJSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(C)C(O)C(O)C5O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 241.442977 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -176.01028 1000 -177.0135 80 -191.03395 540 -192.03731 50 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-methoxychromen-2-one -PRECURSORMZ: 645.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O17 -Ontology: Oligosaccharides -INCHIKEY: LLQBCHODNVGKSF-RVXDDWIJSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC5OC(C)C(O)C(O)C5O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 241.442977 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -104.02533 190 -148.01527 290 -176.0103 1000 -177.01357 90 - -NAME: Lotaustralin -PRECURSORMZ: 260.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C11H19NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: WEWBWVMTOYUPHH-GXUZYPEDSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)(C)CC -RETENTIONTIME: -CCS: 158.9650253 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 480 -71.01243 1000 -73.02806 270 -83.01244 80 -85.02808 360 -89.02301 170 -95.01243 80 -99.00739 110 -101.02304 470 -113.02306 480 -159.02869 60 -161.04436 190 - -NAME: Lotaustralin -PRECURSORMZ: 260.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C11H19NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: WEWBWVMTOYUPHH-GXUZYPEDSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)(C)CC -RETENTIONTIME: -CCS: 158.9650253 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01749 50 -59.01239 620 -71.01243 1000 -73.02807 260 -83.01244 110 -85.02808 510 -89.023 100 -95.01243 100 -99.00737 80 -101.02304 320 -113.02306 300 - -NAME: Lotaustralin -PRECURSORMZ: 260.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C11H19NO6 -Ontology: Cyanogenic glycosides -INCHIKEY: WEWBWVMTOYUPHH-GXUZYPEDSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1O)(C)CC -RETENTIONTIME: -CCS: 158.9650253 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.0175 140 -57.03313 130 -59.01239 950 -61.98691 70 -71.01243 1000 -73.02807 200 -79.95595 60 -83.01244 120 -85.02808 540 -95.01243 80 -101.02303 140 -113.02299 70 - -NAME: [(1S,3R,5R,6S,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 583.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O12 -Ontology: Terpene glycosides -INCHIKEY: LATYEZNGPQKAIK-BRVOSZROSA-N -SMILES: O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 235.3376656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02814 1000 -122.0315 60 - -NAME: [(1S,3R,5R,6S,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 583.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O12 -Ontology: Terpene glycosides -INCHIKEY: LATYEZNGPQKAIK-BRVOSZROSA-N -SMILES: O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 235.3376656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02814 1000 -122.03152 60 - -NAME: [(1S,3R,5R,6S,8S)-3-{[(2S,3R,4S,5S,6R)-6-[(benzoyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-6-hydroxy-8-methyl-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 583.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O12 -Ontology: Terpene glycosides -INCHIKEY: LATYEZNGPQKAIK-BRVOSZROSA-N -SMILES: O=C(OCC1OC(OC23CC4C5(O)OC(OC2(C)C5)C43COC(=O)C=6C=CC=CC6)C(O)C(O)C1O)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 235.3376656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02815 1000 -122.03148 60 -135.04388 80 - -NAME: albiflorin -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: QQUHMASGPODSIW-ICECTASOSA-N -SMILES: O=C(OCC12C(=O)OC3(C)CC(O)C2CC31OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 201.7600338 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02813 1000 -122.03148 70 - -NAME: albiflorin -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: QQUHMASGPODSIW-ICECTASOSA-N -SMILES: O=C(OCC12C(=O)OC3(C)CC(O)C2CC31OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 201.7600338 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02814 1000 -122.03148 70 - -NAME: albiflorin -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: QQUHMASGPODSIW-ICECTASOSA-N -SMILES: O=C(OCC12C(=O)OC3(C)CC(O)C2CC31OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 201.7600338 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02814 1000 -122.03152 70 - -NAME: [(1S,2S,3R,5R,6S,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: YKRGDOXKVOZESV-RMNZJSDUSA-N -SMILES: O=C(OCC12C3OC4(O)CC(O3)(C)C2(OC5OC(CO)C(O)C(O)C5O)CC41)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 201.4332109 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.0284 1000 -122.03175 70 -165.05482 70 - -NAME: [(1S,2S,3R,5R,6S,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: YKRGDOXKVOZESV-RMNZJSDUSA-N -SMILES: O=C(OCC12C3OC4(O)CC(O3)(C)C2(OC5OC(CO)C(O)C(O)C5O)CC41)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 201.4332109 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.0284 1000 -122.03176 70 - -NAME: [(1S,2S,3R,5R,6S,8S)-6-hydroxy-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decan-2-yl]methyl benzoate -PRECURSORMZ: 479.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: Terpene glycosides -INCHIKEY: YKRGDOXKVOZESV-RMNZJSDUSA-N -SMILES: O=C(OCC12C3OC4(O)CC(O3)(C)C2(OC5OC(CO)C(O)C(O)C5O)CC41)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 201.4332109 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 80 -71.01254 60 -85.02823 70 -94.97959 50 -110.97457 70 -121.0284 1000 -122.03175 60 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KQJPBSFVSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -134.03604 550 -149.05956 120 -173.04437 60 -191.05516 170 -193.04971 1000 -194.05307 100 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KQJPBSFVSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.03321 70 -134.03601 1000 -135.03923 80 -149.05951 80 -191.05515 130 -193.0497 300 - -NAME: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KQJPBSFVSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 182.2624231 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03318 50 -117.0332 100 -134.03604 1000 -135.03923 70 -191.05519 50 - -NAME: 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: GPFVBJYXFRIOFB-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.7056583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -315.19626 1000 -316.19943 220 -317.21259 80 - -NAME: 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: GPFVBJYXFRIOFB-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.7056583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -315.1962 1000 -316.1994 220 -317.21265 90 - -NAME: 9-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: GPFVBJYXFRIOFB-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.7056583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -73.02808 100 -74.98935 740 -91.02062 200 -92.99996 90 -185.00679 160 -219.57877 90 -219.58658 120 -315.19632 1000 -316.19919 80 - -NAME: 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 313.180908203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O3 -Ontology: Diterpenoids -INCHIKEY: MSWJSDLNPCSSNW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.5567638 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -269.1908 90 -313.18069 1000 -314.18408 220 -315.19702 90 - -NAME: 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 313.180908203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O3 -Ontology: Diterpenoids -INCHIKEY: MSWJSDLNPCSSNW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.5567638 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -91.02067 130 -149.0959 60 -172.08833 180 -173.09639 150 -183.01099 80 -214.96419 60 -235.14879 60 -251.18022 80 -267.17511 90 -269.19083 330 -270.19461 60 -311.16858 120 -312.17178 130 -313.18085 1000 -314.1842 220 -315.19678 180 - -NAME: 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 313.180908203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O3 -Ontology: Diterpenoids -INCHIKEY: MSWJSDLNPCSSNW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(C)C)C -RETENTIONTIME: -CCS: 187.5567638 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -74.98936 390 -91.02068 200 -149.09598 90 -172.08826 170 -173.0961 90 -183.01122 1000 -184.01431 270 -185.007 70 -198.1042 80 -219.56827 50 -219.57123 50 -251.14395 110 -267.1748 70 - -NAME: Carpachromene -PRECURSORMZ: 335.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O5 -Ontology: Pyranoflavonoids -INCHIKEY: YXOATFKTEDZPFL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(C=CC3=C(O)C12)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.4365329 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.05006 90 -242.05794 70 -255.23264 70 -335.09232 1000 -336.0957 210 - -NAME: Carpachromene -PRECURSORMZ: 335.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O5 -Ontology: Pyranoflavonoids -INCHIKEY: YXOATFKTEDZPFL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(C=CC3=C(O)C12)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.4365329 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -173.05974 50 -213.05507 80 -227.03447 180 -229.04994 180 -241.05011 230 -242.058 200 -255.2327 120 -280.03757 70 -291.10245 70 -292.0376 60 -317.0816 190 -319.06088 60 -320.06866 60 -335.09235 1000 -336.0957 220 - -NAME: Carpachromene -PRECURSORMZ: 335.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O5 -Ontology: Pyranoflavonoids -INCHIKEY: YXOATFKTEDZPFL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(C=CC3=C(O)C12)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.4365329 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -59.01243 70 -79.05393 90 -93.03316 80 -96.95872 50 -107.04891 140 -117.03324 530 -119.04897 180 -123.04377 70 -129.0697 100 -131.04889 130 -132.02048 140 -133.02824 240 -135.00755 70 -143.04903 50 -155.04898 90 -157.06468 110 -158.03613 60 -159.04404 170 -169.06483 50 -171.0439 80 -173.05974 170 -183.04402 100 -187.03905 50 -197.05974 70 -199.0394 150 -201.0186 330 -201.05495 110 -213.05504 180 -217.04996 230 -224.04712 100 -225.05495 170 -227.03447 520 -229.05022 120 -241.05022 1000 -242.0537 150 -252.04216 50 -261.09186 60 -275.07111 70 -277.05029 90 -289.08655 70 -291.0296 60 -291.06598 80 -305.04526 160 -317.08157 160 -319.06097 270 - -NAME: 6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 499.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O13 -Ontology: Coumarin glycosides -INCHIKEY: FCIZPHNZRNLUJD-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 214.0736711 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.01048 540 -191.034 1000 -192.03735 100 - -NAME: 6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 499.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O13 -Ontology: Coumarin glycosides -INCHIKEY: FCIZPHNZRNLUJD-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 214.0736711 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.01042 1000 -177.01372 90 -191.034 420 - -NAME: 6-methoxy-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 499.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O13 -Ontology: Coumarin glycosides -INCHIKEY: FCIZPHNZRNLUJD-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: 214.0736711 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -104.02541 260 -148.01535 330 -176.01042 1000 -177.01375 90 - -NAME: 2-({5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-8'-oloxy}oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1029.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O21 -Ontology: Steroidal saponins -INCHIKEY: PMTDHEPUPHYRST-UHFFFAOYSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2C)OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC5CC6=CCC7C(CCC8(C)C7CC9OC%10(OCC(C)CC%10)C(C)C98O)C6(C)CC5)OC3C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF007996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -73.02808 370 -83.01244 70 -85.02808 1000 -87.00738 190 -87.04372 70 -89.02301 560 -95.01244 50 -97.02814 110 -99.00741 50 -99.04379 60 -101.02306 900 -103.03871 150 -113.02309 390 -115.03873 220 -119.03365 310 -125.0231 120 -127.03878 230 -131.03368 180 -143.03375 430 -145.04945 130 -161.0444 70 -163.06007 180 -205.07095 290 -231.08678 140 -247.08182 150 -291.10831 120 -351.12946 80 -737.41248 180 -738.4165 70 - -NAME: 2-({5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-8'-oloxy}oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1029.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O21 -Ontology: Steroidal saponins -INCHIKEY: PMTDHEPUPHYRST-UHFFFAOYSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2C)OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC5CC6=CCC7C(CCC8(C)C7CC9OC%10(OCC(C)CC%10)C(C)C98O)C6(C)CC5)OC3C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF007997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -73.02808 400 -83.01245 80 -85.02808 1000 -87.00738 230 -87.04374 110 -89.02303 270 -95.01248 70 -97.02814 120 -99.04379 60 -101.02306 510 -113.02309 300 -115.03875 200 -119.03365 70 -125.02308 100 -127.03873 110 -131.03369 140 -143.03368 170 - -NAME: 2-({5-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4-hydroxy-6-methyl-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-8'-oloxy}oxan-3-yl}oxy)-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1029.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O21 -Ontology: Steroidal saponins -INCHIKEY: PMTDHEPUPHYRST-UHFFFAOYSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2C)OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC5CC6=CCC7C(CCC8(C)C7CC9OC%10(OCC(C)CC%10)C(C)C98O)C6(C)CC5)OC3C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF007998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -73.02808 360 -83.01246 80 -85.02808 1000 -85.99957 70 -87.00737 350 -87.04379 80 -95.01253 60 -97.02816 110 -101.02305 130 -113.02309 110 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: CGZNTHDUAFIKOH-BMVMOQKNSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)C(O)C3O)C(O)C1O -RETENTIONTIME: -CCS: 195.8225422 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0124 1000 -71.01244 690 -73.02807 120 -85.0281 80 -89.02302 800 -101.02304 320 -113.02304 170 -119.03365 80 -131.03368 150 -149.04436 60 -191.05519 90 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: CGZNTHDUAFIKOH-BMVMOQKNSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)C(O)C3O)C(O)C1O -RETENTIONTIME: -CCS: 195.8225422 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 1000 -71.01244 640 -73.02807 130 -85.02809 120 -89.02302 390 -101.02304 180 -113.02309 100 -131.03369 80 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: CGZNTHDUAFIKOH-BMVMOQKNSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)C(O)C3O)C(O)C1O -RETENTIONTIME: -CCS: 195.8225422 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0124 1000 -71.01244 490 -73.02807 110 -85.0281 130 -89.02302 70 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-{[(2R)-3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl]-2-methylhept-2-enoate -PRECURSORMZ: 943.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O19 -Ontology: Cucurbitacin glycosides -INCHIKEY: NZBYUSXAWFZDAY-SDCBSSCYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(C)C2CC(O)C3(C)C4CCC5C(C)(C)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)CCC85CC48CC(O)C23C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.0124 210 -85.02808 80 -89.02302 200 -101.02304 300 -113.02306 110 -119.03359 80 -125.02307 90 -131.03365 280 -619.38501 1000 -620.38824 330 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-{[(2R)-3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl]-2-methylhept-2-enoate -PRECURSORMZ: 943.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O19 -Ontology: Cucurbitacin glycosides -INCHIKEY: NZBYUSXAWFZDAY-SDCBSSCYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(C)C2CC(O)C3(C)C4CCC5C(C)(C)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)CCC85CC48CC(O)C23C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -71.0124 880 -73.02807 190 -83.01244 150 -85.02808 450 -85.99951 110 -87.00738 60 -89.023 370 -97.02808 70 -101.02305 1000 -113.02307 260 -119.03362 60 -125.02311 200 -131.03363 560 -304.21042 60 -619.38489 570 -620.38849 190 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2E,6R)-6-[(1R,3R,6S,8R,12S,15R,16R)-13,17-dihydroxy-7,7,12,16-tetramethyl-6-{[(2R)-3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl]oxy}pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl]-2-methylhept-2-enoate -PRECURSORMZ: 943.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O19 -Ontology: Cucurbitacin glycosides -INCHIKEY: NZBYUSXAWFZDAY-SDCBSSCYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(C)C2CC(O)C3(C)C4CCC5C(C)(C)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)CCC85CC48CC(O)C23C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -69.03315 80 -71.01241 1000 -73.02808 130 -83.01246 100 -85.02807 410 -85.99954 120 -97.02808 90 -101.02304 260 -125.02305 70 - -NAME: Villol -PRECURSORMZ: 441.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O9 -Ontology: Rotenones -INCHIKEY: CDZUQIFWCXAIFB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 209.5997088 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -138.03102 50 -166.02611 80 -173.05981 110 -215.07062 60 -217.04996 450 -217.08632 360 -218.05319 60 -219.06564 60 -261.07669 200 -289.07178 110 -365.06625 1000 -366.07004 210 -367.08237 80 -380.0899 580 -381.09415 160 -382.10587 100 -395.07751 100 -395.11313 430 -396.11682 110 -397.12946 130 -410.10068 70 -425.12424 320 -443.13443 80 - -NAME: Villol -PRECURSORMZ: 441.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O9 -Ontology: Rotenones -INCHIKEY: CDZUQIFWCXAIFB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 209.5997088 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -65.00187 80 -137.02316 60 -149.05962 70 -173.0598 120 -217.05006 210 -217.08638 190 -261.07657 160 -321.07635 90 -337.07156 180 -339.08713 60 -365.06622 1000 -366.06979 220 -367.0824 130 -380.08936 90 -381.09683 70 -395.07678 120 - -NAME: Villol -PRECURSORMZ: 441.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O9 -Ontology: Rotenones -INCHIKEY: CDZUQIFWCXAIFB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 209.5997088 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -65.00188 960 -79.05392 280 -103.05402 280 -105.06964 110 -107.04889 380 -109.02814 60 -123.00743 240 -129.06972 70 -131.049 240 -133.06464 60 -135.00752 120 -137.02318 370 -148.01555 80 -149.02339 140 -149.05968 310 -161.02336 290 -163.00267 200 -165.01825 90 -173.05984 380 -177.01833 80 -189.01851 290 -206.02138 240 -213.01866 190 -214.99799 70 -217.01366 100 -217.04999 330 -229.01364 60 -251.07126 60 -261.0769 80 -265.08664 140 -269.08194 80 -270.01682 60 -275.07144 50 -277.05057 50 -291.06625 50 -293.08188 470 -295.09735 70 -297.07642 170 -309.07675 430 -311.09244 180 -319.06104 90 -321.0766 100 -337.07178 1000 -338.07526 200 -339.08719 200 -365.06644 330 - -NAME: Haploside C -PRECURSORMZ: 695.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H36O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JGGRFKDDIGORCC-LHYXFQTCSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2OC)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: 261.4497289 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -164.98183 90 -181.01326 50 -301.03522 50 -329.03012 1000 -330.03751 880 -331.04144 130 -344.05359 340 -345.06104 630 -346.06461 100 - -NAME: Haploside C -PRECURSORMZ: 695.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H36O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JGGRFKDDIGORCC-LHYXFQTCSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2OC)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: 261.4497289 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -136.98682 60 -164.98181 270 -165.98997 160 -181.01318 60 -286.0119 90 -301.03516 150 -302.04266 90 -314.00659 170 -315.01422 130 -329.03018 1000 -330.03735 930 -331.04132 140 -345.06116 80 - -NAME: Haploside C -PRECURSORMZ: 695.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H36O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JGGRFKDDIGORCC-LHYXFQTCSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2OC)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: 261.4497289 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -65.00187 1000 -92.99685 90 -96.99176 150 -109.9996 910 -136.98685 660 -137.99464 210 -139.0025 90 -148.01535 270 -149.02339 100 -149.99477 150 -153.05458 240 -163.03906 290 -164.98193 950 -165.9899 890 -170.03638 100 -177.9899 100 -186.03134 130 -187.03918 60 -202.02643 290 -214.0264 220 -230.02155 270 -242.02151 290 -243.02913 140 -258.01669 400 -259.02365 80 -270.01682 90 -271.02454 60 -286.01181 440 -287.01865 140 -301.0354 90 -314.00674 190 -315.01419 210 -329.03012 70 -330.03772 110 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: Isoindolones -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -428.24368 1000 -429.24704 270 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: Isoindolones -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -176.03439 220 -191.05806 70 -220.06105 60 -221.06885 430 -253.05888 80 -428.24368 1000 -429.24722 270 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: Isoindolones -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -148.03928 50 -176.03435 1000 -176.07066 80 -177.03757 80 -190.05019 390 -191.05855 140 -220.06085 70 -221.06877 170 - -NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LOUBNBRAJPSMEC-GYBIIRLBSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -111.01865 1000 -137.05952 100 - -NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LOUBNBRAJPSMEC-GYBIIRLBSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.01869 1000 -122.03604 70 -137.05952 80 - -NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LOUBNBRAJPSMEC-GYBIIRLBSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -111.01866 1000 -122.036 140 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: Catechols -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -216.07848 70 -289.07162 1000 -290.07498 150 -315.08728 70 -332.08987 230 -447.18088 80 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: Catechols -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -216.07852 90 -217.08635 340 -289.07162 1000 -290.07498 150 -375.19632 60 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: Catechols -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -161.02333 190 -174.03119 60 -202.06267 50 -216.07858 80 -217.08623 1000 -218.08974 130 -289.07169 50 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Hydroxyanthraquinones -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02463 70 -329.06635 1000 -330.06982 180 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Hydroxyanthraquinones -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02454 710 -284.03119 260 -285.04004 90 -329.06638 1000 -330.06998 180 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: Hydroxyanthraquinones -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02957 60 -283.02444 1000 -284.02817 170 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2653503417969 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: Valine and derivatives -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -438.26431 180 -439.2681 50 -456.2753 1000 -457.27841 280 -500.26508 410 -501.26874 120 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2653503417969 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: Valine and derivatives -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -176.03433 120 -190.05019 80 -213.14799 60 -219.08951 160 -220.09749 100 -231.0896 160 -232.09738 100 -233.10516 420 -265.09531 100 -359.22256 70 -413.26907 50 -438.26437 240 -439.26816 60 -456.27533 1000 -457.27841 290 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2653503417969 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: Valine and derivatives -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -123.04385 140 -135.04393 340 -136.05179 90 -148.03925 260 -162.01865 70 -174.01872 650 -176.0343 1000 -190.05011 450 -190.08664 60 -218.08157 140 -220.09715 70 -231.08977 270 -232.09726 170 -233.10522 210 - -NAME: [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate -PRECURSORMZ: 383.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O6 -Ontology: Fatty acid esters -INCHIKEY: PBKUOHTZGOWWBK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -115.07512 1000 -116.07844 60 - -NAME: [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate -PRECURSORMZ: 383.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O6 -Ontology: Fatty acid esters -INCHIKEY: PBKUOHTZGOWWBK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -115.07508 1000 -116.07841 60 - -NAME: [4,5-dihydroxy-3,4-bis(hydroxymethyl)-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] hexanoate -PRECURSORMZ: 383.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O6 -Ontology: Fatty acid esters -INCHIKEY: PBKUOHTZGOWWBK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -115.07509 1000 -116.07845 60 - -NAME: methyl (1S,4aS,7aS)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[(1S)-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 777.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O19 -Ontology: Iridoid O-glycosides -INCHIKEY: AFYIWKNGSIYXCQ-WLJLAZGQSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C=C5 -RETENTIONTIME: -CCS: 301.1232013 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 170 -71.01254 90 -89.02314 140 -101.02319 80 -119.04907 230 -163.03909 1000 -164.04251 80 -213.05536 50 - -NAME: methyl (1S,4aS,7aS)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[(1S)-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 777.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O19 -Ontology: Iridoid O-glycosides -INCHIKEY: AFYIWKNGSIYXCQ-WLJLAZGQSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C=C5 -RETENTIONTIME: -CCS: 301.1232013 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01251 330 -71.01252 170 -89.02313 90 -101.02321 90 -119.04906 1000 -120.05244 70 -163.03909 980 -164.04247 80 -185.06007 50 -213.05534 110 - -NAME: methyl (1S,4aS,7aS)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4'-[(1S)-1-[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxyethyl]spiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 777.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O19 -Ontology: Iridoid O-glycosides -INCHIKEY: AFYIWKNGSIYXCQ-WLJLAZGQSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(OC6OC(CO)C(O)C(O)C6O)C=C5 -RETENTIONTIME: -CCS: 301.1232013 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 240 -71.01253 90 -117.03339 90 -119.04908 1000 -120.05244 70 -163.03914 70 - -NAME: 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 681.239990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O16 -Ontology: Lignan glycosides -INCHIKEY: ZJSJQWDXAYNLNS-XJUVHSKASA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 282.4714369 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -136.01544 60 -151.039 1000 -152.04231 70 -342.11087 50 -357.13452 720 -358.13785 140 - -NAME: 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 681.239990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O16 -Ontology: Lignan glycosides -INCHIKEY: ZJSJQWDXAYNLNS-XJUVHSKASA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 282.4714369 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -136.01549 230 -151.03902 1000 -152.04239 70 -342.1109 60 -357.1344 50 - -NAME: 2-[4-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 681.239990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O16 -Ontology: Lignan glycosides -INCHIKEY: ZJSJQWDXAYNLNS-XJUVHSKASA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(CO)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 282.4714369 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.02831 70 -136.01546 1000 -137.01848 60 -151.03902 380 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 297.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O5 -Ontology: Menthane monoterpenoids -INCHIKEY: BUOADWXGPJXKRM-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -108.02043 80 -115.07525 1000 -116.07857 60 -134.89349 80 -138.03105 760 -141.09093 60 -151.07533 430 -153.09102 80 -163.07549 240 -169.08606 270 -179.07054 120 -181.0862 760 -182.08948 80 -195.10204 60 -199.09698 80 -297.04709 60 -297.15295 700 -298.15631 120 -299.02649 50 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 297.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O5 -Ontology: Menthane monoterpenoids -INCHIKEY: BUOADWXGPJXKRM-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -85.02818 100 -97.02818 50 -101.05949 60 -108.02043 130 -115.07525 1000 -116.07859 60 -125.09598 60 -134.89349 120 -138.03105 920 -139.0343 60 -141.0909 90 -149.00842 100 -151.07535 540 -153.09105 100 -163.07545 390 -164.83519 60 -169.08606 160 -179.07056 250 -181.08615 570 -182.08948 60 -183.01128 70 -197.02707 70 -264.9845 60 -297.15305 650 -298.15625 110 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 297.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O5 -Ontology: Menthane monoterpenoids -INCHIKEY: BUOADWXGPJXKRM-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -69.03323 60 -83.0489 90 -85.02818 190 -99.92451 50 -101.05949 80 -107.0853 50 -108.02044 310 -115.07524 650 -123.08037 70 -125.09596 70 -134.89354 180 -135.08037 130 -136.01543 110 -136.89062 60 -137.02327 110 -138.03108 1000 -139.03441 60 -141.09088 60 -148.05196 70 -149.00845 250 -150.06757 70 -151.07538 720 -152.07861 60 -153.09106 50 -163.07542 730 -164.07883 70 -179.07051 390 -181.08615 190 -183.01126 510 -197.02705 750 -198.0351 100 -264.98459 60 -297.15308 120 - -NAME: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: WEHZDNHJZBEGME-SPGNZJCFSA-N -SMILES: OCC1OC(OCC(=CCCC(O)(C=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.99195 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 1000 -71.01248 780 -73.02814 120 -83.01249 60 -85.02816 220 -89.02307 420 -95.01254 70 -101.02311 440 -113.02313 310 -119.03377 110 -332.17395 70 - -NAME: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: WEHZDNHJZBEGME-SPGNZJCFSA-N -SMILES: OCC1OC(OCC(=CCCC(O)(C=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.99195 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 1000 -71.01247 650 -73.02815 100 -83.01249 70 -85.02817 250 -89.02306 180 -95.01254 60 -101.02309 230 -113.02314 140 - -NAME: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: WEHZDNHJZBEGME-SPGNZJCFSA-N -SMILES: OCC1OC(OCC(=CCCC(O)(C=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 193.99195 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01754 90 -57.0332 60 -59.01245 1000 -71.01248 520 -72.99174 60 -73.02815 70 -83.0125 50 -85.02818 210 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 607.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H44O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JYQIWENZJDPRSV-WHJIMDRXSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 130 -71.01247 110 -73.02814 70 -83.0125 80 -101.02309 160 -299.16495 1000 -300.16837 170 -461.21832 370 -462.22137 90 -607.27588 50 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 607.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H44O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JYQIWENZJDPRSV-WHJIMDRXSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 210 -71.01247 140 -73.02814 90 -83.01249 80 -85.02818 90 -101.0231 140 -299.1651 1000 -300.16867 180 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 607.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H44O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JYQIWENZJDPRSV-WHJIMDRXSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01756 180 -57.03318 90 -59.01246 960 -71.01247 590 -73.02813 310 -83.0125 210 -85.02815 330 -93.03324 230 -101.02311 110 -106.0411 280 -121.06466 360 -149.05974 100 -177.09114 750 -191.10695 270 -299.16513 1000 -300.1687 190 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 325.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O6 -Ontology: Menthane monoterpenoids -INCHIKEY: IVEJMWCGEFICJC-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)C)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.05949 60 -325.1839 1000 -326.18729 190 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 325.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O6 -Ontology: Menthane monoterpenoids -INCHIKEY: IVEJMWCGEFICJC-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)C)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -101.0595 60 -183.01132 90 -197.02711 140 -198.03523 60 -325.18402 1000 -326.18741 190 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 325.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O6 -Ontology: Menthane monoterpenoids -INCHIKEY: IVEJMWCGEFICJC-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)C)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01123 540 -197.02704 1000 -198.03487 100 -325.18423 110 - -NAME: 2-amino-3-prop-2-enylsulfinylpropanoic acid -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: Alpha amino acids -INCHIKEY: XUHLIQGRKRUKPH-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -63.96105 100 -72.9978 140 -74.00563 90 -79.956 120 -80.96383 110 -94.97954 420 -95.91546 230 -96.95878 1000 -108.95885 80 -115.91948 50 -116.92728 80 -134.99838 200 -156.92601 110 -159.91191 70 -174.93672 750 -174.95337 370 -176.93253 70 -177.88741 70 - -NAME: 2-amino-3-prop-2-enylsulfinylpropanoic acid -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: Alpha amino acids -INCHIKEY: XUHLIQGRKRUKPH-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -63.96105 110 -70.99472 50 -72.9978 140 -74.00563 50 -79.95601 210 -80.96384 170 -81.95181 80 -94.9795 410 -95.91545 220 -96.95878 1000 -108.95885 160 -115.91946 70 -116.92732 90 -134.99838 60 -156.92606 150 -159.91194 70 -174.93678 450 -174.95332 230 - -NAME: 2-amino-3-prop-2-enylsulfinylpropanoic acid -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: Alpha amino acids -INCHIKEY: XUHLIQGRKRUKPH-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.96105 160 -72.9978 90 -79.95601 470 -80.96383 330 -81.9518 160 -93.97168 80 -94.97952 370 -95.91545 210 -95.96748 60 -96.95878 1000 -97.93002 60 -108.95885 240 -115.91948 100 -116.9273 120 -156.92601 70 -174.93678 100 - -NAME: 6-[6-[[10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1263.6015625 -PRECURSORTYPE: [M-H]- -FORMULA: C60H96O28 -Ontology: Triterpene saponins -INCHIKEY: FFEZXYJBMGDYNX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2C)OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(OC(=O)C)C(OC(=O)C(C)C)C7(CO)C(O)C(O)C65C)C3(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -89.02304 390 -95.01253 330 -97.02815 80 -99.00743 100 -101.02308 1000 -103.03874 230 -111.00747 50 -112.01531 90 -113.02311 960 -115.03882 440 -119.03374 270 -125.02316 60 -127.03889 50 -131.03372 480 -137.02318 60 -139.00241 140 -143.03378 700 -145.04944 100 -157.01311 120 -161.04445 110 -163.06013 480 -205.07112 920 -206.07455 60 -247.08191 60 -615.38995 190 -616.39331 60 -617.40564 130 -685.43237 80 -713.42749 90 -715.40509 50 -955.49097 60 -1083.5387 170 -1084.54175 80 -1263.60034 240 -1264.60498 140 - -NAME: 6-[6-[[10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1263.6015625 -PRECURSORTYPE: [M-H]- -FORMULA: C60H96O28 -Ontology: Triterpene saponins -INCHIKEY: FFEZXYJBMGDYNX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2C)OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(OC(=O)C)C(OC(=O)C(C)C)C7(CO)C(O)C(O)C65C)C3(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -89.02305 240 -95.01249 530 -97.02808 90 -99.00738 190 -101.02306 680 -103.03876 60 -112.01527 60 -113.02311 1000 -115.03882 470 -119.03365 50 -131.03377 480 -139.0025 110 -143.03381 400 -205.07104 160 -497.32666 70 -615.39038 230 -616.39264 70 - -NAME: 6-[6-[[10-acetyloxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1263.6015625 -PRECURSORTYPE: [M-H]- -FORMULA: C60H96O28 -Ontology: Triterpene saponins -INCHIKEY: FFEZXYJBMGDYNX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2C)OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)C(OC(=O)C)C(OC(=O)C(C)C)C7(CO)C(O)C(O)C65C)C3(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -95.0125 1000 -97.02818 120 -99.0075 210 -101.0231 120 -113.02309 400 -219.41658 140 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: Steroidal glycosides -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01246 930 -73.02809 160 -85.02814 170 -87.00742 80 -89.02309 1000 -95.01251 70 -101.02312 870 -113.02313 520 -119.03368 400 -125.02313 60 -131.03369 190 -143.03377 100 -161.04445 280 -179.05516 140 -221.06616 370 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: Steroidal glycosides -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01246 1000 -73.02809 190 -83.01251 70 -85.02814 260 -87.00742 100 -89.02309 460 -95.0125 90 -101.0231 590 -113.02312 370 -119.03375 120 -131.03374 100 -161.04448 130 -221.06601 70 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: Steroidal glycosides -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01247 1000 -72.99173 60 -73.0281 190 -83.0125 70 -85.02815 390 -87.00744 120 -89.02307 90 -95.01249 90 -101.0231 210 -113.02309 120 - -NAME: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide -PRECURSORMZ: 314.2125549316406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: VVRNYAJXAUQHEN-BNFZFUHLSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 197.6404097 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04902 90 -136.07558 300 -162.05502 90 -194.15424 340 -314.2124 1000 -315.21579 210 - -NAME: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide -PRECURSORMZ: 314.2125549316406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: VVRNYAJXAUQHEN-BNFZFUHLSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 197.6404097 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -58.02845 170 -84.04412 110 -94.0285 140 -106.04111 180 -119.04904 310 -134.05995 50 -136.07559 1000 -137.07898 70 -162.05492 60 -178.08644 70 -194.15421 710 -195.15758 80 -314.21252 380 -315.21591 70 - -NAME: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide -PRECURSORMZ: 314.2125549316406 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: VVRNYAJXAUQHEN-BNFZFUHLSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: 197.6404097 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -58.02842 110 -84.04409 50 -93.03324 210 -94.02852 390 -106.04111 620 -107.04887 50 -119.04901 690 -133.05212 100 -136.07562 1000 - -NAME: (2E)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-6-[(2S,3R,4S,5S,6R)-6-[[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid -PRECURSORMZ: 1001.459899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O22 -Ontology: Saccharolipids -INCHIKEY: HVNMJMDAMCBOTE-BMPWFYMVSA-N -SMILES: O=C(O)C(=CCCC(OC1OC(CO)C(OC(=O)C(=CCCC(OC2OC(COC(=O)C(=CCCC(OC3OC(CO)C(O)C(O)C3O)(C=C)C)C)C(O)C(O)C2O)(C=C)C)C)C(O)C1O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -71.01247 710 -73.0281 130 -85.02816 210 -89.02309 340 -95.01254 90 -99.00748 90 -101.02313 550 -113.02313 620 -119.03371 180 -121.10101 310 -137.05965 50 -139.11159 430 -143.03381 70 -155.07031 60 -159.02882 50 -161.04446 260 -165.09106 270 -167.10677 100 -183.10182 1000 -184.10521 90 -197.11763 120 -225.11284 130 -327.14481 540 -328.14822 80 -345.15543 880 -346.15884 120 -511.25446 180 -655.29657 120 -673.30792 110 - -NAME: (2E)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-6-[(2S,3R,4S,5S,6R)-6-[[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid -PRECURSORMZ: 1001.459899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O22 -Ontology: Saccharolipids -INCHIKEY: HVNMJMDAMCBOTE-BMPWFYMVSA-N -SMILES: O=C(O)C(=CCCC(OC1OC(CO)C(OC(=O)C(=CCCC(OC2OC(COC(=O)C(=CCCC(OC3OC(CO)C(O)C(O)C3O)(C=C)C)C)C(O)C(O)C2O)(C=C)C)C)C(O)C1O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01245 1000 -73.02808 200 -83.0125 80 -85.02814 480 -89.02309 320 -95.0125 160 -99.00743 120 -101.02311 580 -113.02313 610 -119.03364 90 -121.10096 190 -127.07523 90 -139.11166 340 -161.04449 50 -165.09106 170 -167.10683 70 -183.10184 450 -197.11763 90 -345.15536 70 - -NAME: (2E)-6-[(2S,3R,4R,5S,6R)-5-[(2E)-6-[(2S,3R,4S,5S,6R)-6-[[(2E)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6-dimethylocta-2,7-dienoic acid -PRECURSORMZ: 1001.459899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O22 -Ontology: Saccharolipids -INCHIKEY: HVNMJMDAMCBOTE-BMPWFYMVSA-N -SMILES: O=C(O)C(=CCCC(OC1OC(CO)C(OC(=O)C(=CCCC(OC2OC(COC(=O)C(=CCCC(OC3OC(CO)C(O)C(O)C3O)(C=C)C)C)C(O)C(O)C2O)(C=C)C)C)C(O)C1O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01247 1000 -73.02813 110 -79.95602 170 -80.96382 100 -83.01252 90 -85.02816 660 -95.01254 130 -101.02314 150 -113.02316 110 - -NAME: [(2R,3R,4R,5R,6S)-6-[(6E)-3,7-dimethyl-8-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,6-dien-3-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-(hydroxymethyl)oxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: Saccharolipids -INCHIKEY: OIMUSOLEDHKDCV-WJHJMGTLSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(OC2OC(CO)C(OC(=O)C(=CCCC(O)(C=C)C)C)C(OC(=O)C(=CCCC(O)(C=C)C)C)C2O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01246 330 -69.0332 100 -71.01247 570 -73.02813 110 -85.02816 190 -89.02309 260 -95.01251 70 -99.00745 70 -101.02311 370 -113.02314 490 -119.03369 100 -121.10099 200 -139.11169 460 -143.03384 50 -155.07031 50 -161.04451 140 -165.09108 200 -167.10681 90 -183.10184 1000 -184.10518 90 -197.11761 90 -225.11264 80 -327.14453 350 -328.14807 50 -345.15524 320 - -NAME: [(2R,3R,4R,5R,6S)-6-[(6E)-3,7-dimethyl-8-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,6-dien-3-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-(hydroxymethyl)oxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: Saccharolipids -INCHIKEY: OIMUSOLEDHKDCV-WJHJMGTLSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(OC2OC(CO)C(OC(=O)C(=CCCC(O)(C=C)C)C)C(OC(=O)C(=CCCC(O)(C=C)C)C)C2O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 700 -69.03322 240 -71.01247 1000 -73.02814 230 -83.0125 70 -85.02816 500 -89.02306 260 -95.0125 120 -99.00737 60 -101.02311 410 -113.02312 570 -121.10097 150 -127.07529 70 -139.11169 460 -165.09114 190 -183.10178 520 - -NAME: [(2R,3R,4R,5R,6S)-6-[(6E)-3,7-dimethyl-8-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,6-dien-3-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-(hydroxymethyl)oxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: Saccharolipids -INCHIKEY: OIMUSOLEDHKDCV-WJHJMGTLSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C(=CCCC(OC2OC(CO)C(OC(=O)C(=CCCC(O)(C=C)C)C)C(OC(=O)C(=CCCC(O)(C=C)C)C)C2O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 880 -69.03323 320 -71.01247 1000 -73.02811 120 -83.01245 60 -85.02818 600 -95.01244 90 -101.02307 80 -113.02314 70 - -NAME: [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate -PRECURSORMZ: 719.3648071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O13 -Ontology: Cucurbitacin glycosides -INCHIKEY: PQOVWWZVVIGRPP-DPXQNDTBSA-N -SMILES: O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C -RETENTIONTIME: -CCS: 263.1629855 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01245 1000 -71.01247 460 -72.99174 80 -73.02814 160 -83.0125 50 -85.02816 230 -87.00741 360 -89.02306 210 -99.00744 70 -101.02309 360 -111.08025 70 -113.02312 270 -119.03375 90 -125.096 90 -137.0596 90 -153.09108 90 -161.04456 70 -165.09114 240 -169.12244 60 -191.10695 120 -213.11264 140 -343.19107 60 -701.35449 150 -702.35822 60 - -NAME: [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate -PRECURSORMZ: 719.3648071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O13 -Ontology: Cucurbitacin glycosides -INCHIKEY: PQOVWWZVVIGRPP-DPXQNDTBSA-N -SMILES: O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C -RETENTIONTIME: -CCS: 263.1629855 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03318 80 -59.01245 1000 -71.01247 370 -72.99174 70 -73.02814 130 -85.02815 250 -87.0074 190 -89.02306 150 -101.02309 210 -109.06463 70 -111.08025 80 -113.02312 140 -125.09601 100 -135.08035 70 -137.05963 90 -153.09105 70 -165.09111 230 -191.1069 50 - -NAME: [(E,6R)-6-hydroxy-6-[(2S,8S,9R,10R,13R,14S,16R)-16-hydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-5-oxohept-3-en-2-yl] acetate -PRECURSORMZ: 719.3648071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O13 -Ontology: Cucurbitacin glycosides -INCHIKEY: PQOVWWZVVIGRPP-DPXQNDTBSA-N -SMILES: O=C(OC(C=CC(=O)C(O)(C)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C(=O)CC12C)C)(C)C)C -RETENTIONTIME: -CCS: 263.1629855 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03319 130 -59.01245 1000 -71.01247 280 -72.99172 70 -73.02814 70 -85.02815 190 -87.00741 100 -109.06459 70 -122.03607 50 -125.09598 60 -135.08037 80 -147.0804 50 -165.09108 90 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 313.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FOWZPEXPOVXJSN-MIYBPCGNSA-N -SMILES: OCC1OC(OCC(=CC(C=C)C(=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 300 -71.01247 280 -73.02813 70 -79.95601 90 -80.96384 180 -85.02817 120 -89.02308 70 -91.02074 130 -101.02312 150 -112.93599 60 -113.02315 100 -311.16873 1000 -311.29562 100 -312.17191 540 -313.16464 100 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 313.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FOWZPEXPOVXJSN-MIYBPCGNSA-N -SMILES: OCC1OC(OCC(=CC(C=C)C(=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 470 -71.01248 340 -73.02811 80 -74.98942 50 -78.98455 50 -79.95602 200 -80.96384 270 -83.01247 60 -85.02817 180 -91.02079 160 -101.02313 130 -112.936 70 -113.0231 60 -183.01125 270 -197.02698 170 -198.03532 70 -311.16879 1000 -312.17197 590 -313.16422 90 - -NAME: (2R,3R,4S,5S,6R)-2-[(2E)-4-ethenyl-2,5-dimethylhexa-2,5-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 313.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FOWZPEXPOVXJSN-MIYBPCGNSA-N -SMILES: OCC1OC(OCC(=CC(C=C)C(=C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01756 60 -59.01245 350 -71.01248 210 -74.98944 130 -76.95116 60 -78.98458 60 -79.95602 350 -80.96385 220 -85.02817 90 -91.02074 70 -93.00007 60 -183.0112 1000 -184.01405 170 -185.00728 100 -197.02696 790 -198.03056 150 -199.02264 70 -311.16864 90 -312.17175 50 - -NAME: 6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 603.2446899414062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O12 -Ontology: Limonoids -INCHIKEY: GSAWBDXYMSQMRT-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C6(C)C(O)(C7=COC=C7)CC8OC856)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.0125 60 -97.02818 90 -101.05949 960 -109.02821 190 -111.04387 1000 -112.04723 50 -137.05966 70 -189.05489 100 -213.05501 60 -215.07076 110 -231.06599 70 -233.08165 180 -243.06596 70 -261.07672 130 -299.12869 60 -363.14505 90 -447.2027 160 -464.20511 120 -465.21179 110 -493.20837 70 - -NAME: 6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 603.2446899414062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O12 -Ontology: Limonoids -INCHIKEY: GSAWBDXYMSQMRT-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C6(C)C(O)(C7=COC=C7)CC8OC856)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.0125 60 -83.04887 60 -97.02821 90 -101.05952 1000 -109.02826 250 -111.04388 790 -189.05499 80 -212.56277 80 -213.05511 60 -215.07079 80 -233.08163 70 - -NAME: 6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 603.2446899414062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O12 -Ontology: Limonoids -INCHIKEY: GSAWBDXYMSQMRT-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C6(C)C(O)(C7=COC=C7)CC8OC856)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -67.01755 150 -71.01247 50 -83.04887 130 -97.02812 90 -101.0595 1000 -109.02824 230 -111.0439 630 -135.04393 60 - -NAME: 6-(furan-3-yl)-12,16,21-trihydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 571.2548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O10 -Ontology: Limonoids -INCHIKEY: QATFYHWTNMSERU-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC6(C)C(C7=COC=C7)CC8OC865)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01247 60 -97.02817 140 -101.05948 1000 -111.04386 530 -553.24487 60 - -NAME: 6-(furan-3-yl)-12,16,21-trihydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 571.2548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O10 -Ontology: Limonoids -INCHIKEY: QATFYHWTNMSERU-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC6(C)C(C7=COC=C7)CC8OC865)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01248 70 -83.04891 60 -96.95879 70 -97.02817 150 -101.05948 1000 -111.04387 520 - -NAME: 6-(furan-3-yl)-12,16,21-trihydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 571.2548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O10 -Ontology: Limonoids -INCHIKEY: QATFYHWTNMSERU-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC6(C)C(C7=COC=C7)CC8OC865)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.0125 80 -83.04889 130 -96.95879 90 -97.02817 170 -101.05948 1000 -111.04387 520 - -NAME: 2,3,8,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Pterocarpans -INCHIKEY: VNXYHRRGEDIKJZ-UHFFFAOYSA-N -SMILES: O(C=1C=C2OCC3C4=CC(OC)=C(OC)C(OC)=C4OC3C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95882 50 -313.07211 150 -328.05917 160 -343.08252 1000 -344.08575 190 -358.1062 130 - -NAME: 2,3,8,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Pterocarpans -INCHIKEY: VNXYHRRGEDIKJZ-UHFFFAOYSA-N -SMILES: O(C=1C=C2OCC3C4=CC(OC)=C(OC)C(OC)=C4OC3C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -94.97961 100 -96.95885 120 -285.04065 180 -298.04855 70 -300.06418 270 -313.03595 550 -313.07135 290 -314.03912 80 -315.08762 150 -328.05899 760 -329.0625 140 -343.08252 1000 -344.08575 190 - -NAME: 2,3,8,9,10-pentamethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene -PRECURSORMZ: 373.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: Pterocarpans -INCHIKEY: VNXYHRRGEDIKJZ-UHFFFAOYSA-N -SMILES: O(C=1C=C2OCC3C4=CC(OC)=C(OC)C(OC)=C4OC3C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -94.97958 100 -96.95888 130 -198.03175 50 -214.02679 110 -226.02699 100 -241.05061 100 -242.02202 220 -255.02995 110 -257.04553 90 -270.01715 130 -283.0249 110 -285.04044 1000 -286.04401 150 -298.01202 250 -300.064 100 -313.03561 390 -314.03906 60 -328.0589 50 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: Ginkgolides and bilobalides -INCHIKEY: AMOGMTLMADGEOQ-PDZSGAKNSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -72.99173 340 -97.02814 60 -113.02311 340 -125.02319 1000 -126.02654 60 -141.01814 160 -231.13853 50 -259.13382 160 -277.14429 70 -303.12363 70 -321.13412 60 -365.12381 70 -383.13458 170 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: Ginkgolides and bilobalides -INCHIKEY: AMOGMTLMADGEOQ-PDZSGAKNSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -69.0332 110 -72.99171 330 -97.02812 140 -113.0231 380 -125.02319 1000 -126.02647 60 -141.01811 120 -177.09109 60 -231.13838 60 -259.13391 80 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: Ginkgolides and bilobalides -INCHIKEY: AMOGMTLMADGEOQ-PDZSGAKNSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01755 60 -57.0332 120 -69.03321 920 -71.01247 90 -72.99172 860 -85.02813 230 -97.02814 690 -113.0231 860 -125.02319 1000 -141.01813 100 -149.09608 70 -177.09114 180 - -NAME: (1S,4R,7S,8S,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0?,??.0?,?]tetradecane-2,6,13-trione -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: -INCHIKEY: MOLPUWBMSBJXER-YSXCXNLVSA-N -SMILES: O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 -RETENTIONTIME: -CCS: 175.9950406 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.06462 60 -163.11174 1000 -164.11508 110 -165.12741 80 -193.12257 90 -325.18399 320 -326.18735 60 - -NAME: (1S,4R,7S,8S,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0?,??.0?,?]tetradecane-2,6,13-trione -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: -INCHIKEY: MOLPUWBMSBJXER-YSXCXNLVSA-N -SMILES: O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 -RETENTIONTIME: -CCS: 175.9950406 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99173 50 -109.06461 60 -121.02821 70 -163.11176 1000 -164.11513 110 -165.12741 50 -325.18387 270 -326.18729 50 - -NAME: (1S,4R,7S,8S,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0?,??.0?,?]tetradecane-2,6,13-trione -PRECURSORMZ: 325.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O8 -Ontology: -INCHIKEY: MOLPUWBMSBJXER-YSXCXNLVSA-N -SMILES: O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 -RETENTIONTIME: -CCS: 175.9950406 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.99172 80 -106.04116 50 -121.02821 150 -163.11177 1000 -164.11511 120 -183.01137 260 -197.02707 360 - -NAME: 12-(acetyloxy)-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LZMUZSFHEIXIJR-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 160 -79.01759 120 -107.01257 1000 -108.01587 60 -109.02818 250 -347.2226 80 -415.24872 150 -425.23312 60 -443.24387 180 -467.24362 150 -485.25421 120 -527.26465 250 -528.26831 80 - -NAME: 12-(acetyloxy)-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LZMUZSFHEIXIJR-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 310 -79.01755 270 -107.01254 1000 -108.01597 50 -109.02822 250 -212.9368 60 -333.20715 70 -347.22241 80 -397.23822 60 -407.22281 120 -415.24854 70 -425.23322 70 -443.24396 110 -467.24377 100 - -NAME: 12-(acetyloxy)-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LZMUZSFHEIXIJR-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 530 -79.01757 1000 -81.03323 60 -97.06452 80 -107.01257 870 -109.02819 150 -379.22821 60 - -NAME: 14-(acetyloxy)-6-(furan-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: PVCLMZBWMWIHKX-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 610 -107.01256 70 -347.2226 50 -407.22235 120 -425.23309 240 -426.23645 60 -427.21204 140 -443.24377 240 -444.24689 60 -457.25916 80 -467.24365 590 -468.24701 170 -485.25412 290 -486.25775 90 -527.26459 1000 -528.26825 310 - -NAME: 14-(acetyloxy)-6-(furan-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: PVCLMZBWMWIHKX-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 1000 -107.01257 60 -379.22754 100 -397.23819 80 -407.2226 260 -408.22607 60 -425.23337 150 -427.2124 60 -439.24832 80 -443.24353 170 -457.25916 70 -467.24347 310 -468.24695 90 -485.25436 100 -527.26477 80 - -NAME: 14-(acetyloxy)-6-(furan-3-yl)-12-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: PVCLMZBWMWIHKX-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 1000 -97.06454 80 -379.22751 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 921.3034057617188 -PRECURSORTYPE: [M-H]- -FORMULA: C43H54O22 -Ontology: Lignan glycosides -INCHIKEY: URBPIXMUXQEKHZ-KCXSLEDMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OC45COC(C6=CC=C(O)C(OC)=C6)C5COC4C7=CC=C(O)C(OC)=C7)C(O)C(O)C3O -RETENTIONTIME: -CCS: 314.1515862 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -68.9968 240 -69.0332 120 -71.01246 600 -85.02813 70 -87.00743 80 -89.0231 860 -93.03327 110 -95.01254 50 -101.02313 1000 -111.00752 60 -113.02315 370 -119.03369 360 -121.02821 400 -139.00244 80 -143.03378 60 -151.03897 270 -153.01828 90 -163.03899 100 -179.05544 70 -179.07037 90 -181.04979 200 -195.02917 50 -203.07068 70 -213.03995 70 -223.06076 190 -264.0791 60 -265.07184 90 -280.07397 70 -295.09741 510 -296.10098 90 -307.09796 90 -325.10809 200 -343.11874 130 -355.1188 480 -356.12204 90 -373.12927 230 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 921.3034057617188 -PRECURSORTYPE: [M-H]- -FORMULA: C43H54O22 -Ontology: Lignan glycosides -INCHIKEY: URBPIXMUXQEKHZ-KCXSLEDMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OC45COC(C6=CC=C(O)C(OC)=C6)C5COC4C7=CC=C(O)C(OC)=C7)C(O)C(O)C3O -RETENTIONTIME: -CCS: 314.1515862 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -68.9968 580 -69.0332 200 -71.01246 750 -85.02814 140 -87.00745 80 -89.02307 410 -93.03329 300 -95.01249 70 -99.00742 70 -101.02312 1000 -111.00742 130 -113.0231 280 -119.03367 80 -121.02823 410 -136.01543 180 -139.00256 70 -147.04413 50 -149.02335 60 -151.03894 290 -153.01826 140 -163.03906 100 -179.07039 60 -181.04976 210 -188.04707 110 -195.02916 130 -213.03978 70 -264.07901 250 -265.08597 90 -280.07379 360 -295.0972 370 -325.10751 80 -343.11859 80 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 921.3034057617188 -PRECURSORTYPE: [M-H]- -FORMULA: C43H54O22 -Ontology: Lignan glycosides -INCHIKEY: URBPIXMUXQEKHZ-KCXSLEDMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OC45COC(C6=CC=C(O)C(OC)=C6)C5COC4C7=CC=C(O)C(OC)=C7)C(O)C(O)C3O -RETENTIONTIME: -CCS: 314.1515862 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -68.9968 1000 -69.03319 140 -71.01247 360 -85.02815 100 -93.03326 390 -101.02311 280 -109.02817 110 -111.00751 100 -121.02824 250 -136.0154 330 -237.05539 180 -249.05548 150 -265.05045 230 -280.07385 50 - -NAME: (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 952.5275268554688 -PRECURSORTYPE: [M-H]- -FORMULA: C49H79NO17 -Ontology: Triterpene saponins -INCHIKEY: MIPXDZVPQOJPHM-RGYKTBPFSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 331.7772793 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -68.99683 50 -71.01247 730 -73.02811 300 -83.01252 300 -85.02817 160 -87.00748 70 -89.02311 620 -97.02824 60 -99.00748 90 -100.03909 1000 -101.02314 600 -103.03879 90 -110.02348 400 -112.0391 150 -113.02316 80 -119.0337 80 -124.03915 100 -125.02316 230 -127.0388 250 -131.03375 260 -140.03415 130 -142.0498 190 -143.0338 90 -145.04951 300 -154.04993 50 -163.06015 90 -166.05005 110 -184.06076 100 -191.05536 250 -202.07143 560 -205.07108 140 -247.08205 240 -348.12973 510 -349.13345 60 -471.34793 110 -594.41718 140 -595.42047 50 -612.42694 320 -613.43134 110 -758.48578 390 -759.4895 170 -802.47491 50 -820.48676 420 -821.48993 190 -952.52838 230 -953.53192 110 - -NAME: (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 952.5275268554688 -PRECURSORTYPE: [M-H]- -FORMULA: C49H79NO17 -Ontology: Triterpene saponins -INCHIKEY: MIPXDZVPQOJPHM-RGYKTBPFSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 331.7772793 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.01247 620 -73.0281 220 -83.01255 230 -85.02815 200 -87.00747 80 -89.02308 220 -99.00745 80 -100.03909 1000 -101.02311 310 -110.02342 120 -112.03909 190 -124.03911 100 -125.02309 130 -127.0388 80 -131.03378 190 -140.03419 110 -142.04982 60 -145.04948 90 -202.07138 230 -407.33179 60 - -NAME: (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 952.5275268554688 -PRECURSORTYPE: [M-H]- -FORMULA: C49H79NO17 -Ontology: Triterpene saponins -INCHIKEY: MIPXDZVPQOJPHM-RGYKTBPFSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 331.7772793 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -68.99683 80 -71.01248 1000 -73.02812 270 -82.02852 130 -83.01253 230 -85.02817 380 -87.00742 170 -97.02826 60 -100.03911 880 -101.02316 90 -112.03915 240 -124.03915 60 -219.51726 60 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01248 100 -80.96384 60 -147.08044 60 -163.0027 50 -175.07561 80 -191.07059 430 -201.01872 110 -217.12286 60 -231.06612 90 -241.12328 90 -257.11835 60 -285.11331 430 -286.11667 70 -375.16037 60 -417.21063 70 -419.15039 1000 -420.15359 260 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -59.01248 340 -65.00195 50 -79.05399 60 -80.96384 200 -105.06976 70 -107.04899 260 -109.02831 110 -109.06472 70 -131.04912 90 -133.02837 250 -133.06476 400 -135.00761 130 -136.01562 50 -147.08046 410 -148.01558 60 -149.02339 200 -149.05974 140 -161.02354 80 -163.00273 110 -173.06 60 -175.03914 160 -175.07562 240 -191.07053 810 -192.07399 90 -197.13295 70 -201.01866 500 -213.87566 60 -216.04242 70 -217.12286 310 -223.02446 60 -227.07101 110 -231.06607 250 -239.10759 90 -241.08681 50 -241.12328 540 -242.05829 50 -242.12663 90 -243.10233 130 -257.11819 140 -267.10263 100 -285.11331 1000 -286.11661 180 -289.0542 120 -305.08185 70 -312.13287 60 -391.15497 70 -417.21075 130 -418.21411 80 -419.15027 440 -420.15329 120 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -59.01248 440 -61.98702 80 -65.00192 680 -65.03833 120 -67.0176 60 -68.99684 50 -79.05399 450 -80.96384 320 -89.03829 120 -91.01763 220 -103.05404 180 -105.06967 360 -107.04903 1000 -108.02047 160 -108.05235 60 -109.02829 170 -109.06464 250 -121.02837 100 -123.04403 80 -129.06982 170 -131.04915 270 -133.02838 990 -133.06474 680 -134.03171 70 -135.00758 230 -136.01556 120 -145.02853 80 -147.08052 310 -148.01558 130 -149.02339 240 -149.05966 200 -157.02855 130 -157.06493 60 -159.04428 180 -161.02354 90 -163.00272 100 -171.04424 80 -173.05995 150 -175.03918 90 -175.0757 120 -185.06015 140 -187.03935 230 -191.07065 120 -197.0602 140 -197.09657 90 -199.03954 80 -199.07591 120 -201.01884 270 -201.05515 80 -215.03447 150 -217.12296 130 -225.09192 80 -227.07088 100 -229.05037 60 -231.06612 80 -239.10759 50 -241.05048 80 -241.12321 80 -289.05411 450 -290.05734 160 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 705.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H58O15 -Ontology: Saccharolipids -INCHIKEY: YPZBTERWDWUANF-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)C(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -87.04385 1000 -94.97957 70 -126.95183 70 -171.13818 150 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 705.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H58O15 -Ontology: Saccharolipids -INCHIKEY: YPZBTERWDWUANF-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)C(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01248 50 -87.04386 1000 -94.97956 140 -126.95181 110 -171.13824 130 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(2-methylpropanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 705.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H58O15 -Ontology: Saccharolipids -INCHIKEY: YPZBTERWDWUANF-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)C(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 90 -61.987 60 -79.95606 100 -80.9639 90 -87.04387 1000 -94.97956 260 -126.95181 110 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 719.3859252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H60O15 -Ontology: Saccharolipids -INCHIKEY: LOTLMZWGLBOKFL-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)CC(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -87.04379 1000 -101.05946 570 -171.13802 270 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 719.3859252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H60O15 -Ontology: Saccharolipids -INCHIKEY: LOTLMZWGLBOKFL-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)CC(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -87.04379 1000 -101.05946 540 -171.13803 240 - -NAME: [2-[4-hydroxy-2,5-bis(hydroxymethyl)-3-(3-methylbutanoyloxy)oxolan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(2-methylpropanoyloxy)oxan-3-yl] decanoate -PRECURSORMZ: 719.3859252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H60O15 -Ontology: Saccharolipids -INCHIKEY: LOTLMZWGLBOKFL-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C)OC2(OC(CO)C(O)C2OC(=O)CC(C)C)CO)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -71.01247 50 -87.0438 1000 -101.05946 420 -171.13802 70 - -NAME: 6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Flavonoid C-glycosides -INCHIKEY: ZUUPZDSDPDQRJK-VXPJCVMDSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 830 -71.01247 130 -73.02814 80 -85.02818 90 -89.02306 80 -101.02312 70 -269.04556 80 -282.05316 90 -293.0455 1000 -294.04898 170 -311.05603 180 -323.05603 140 -335.05615 50 -341.0665 220 -353.0668 90 -397.09271 590 -398.09628 130 -457.11398 60 -561.16101 50 - -NAME: 6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Flavonoid C-glycosides -INCHIKEY: ZUUPZDSDPDQRJK-VXPJCVMDSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01246 800 -71.01247 110 -73.02811 60 -85.02816 100 -212.79126 60 -212.80139 50 -269.04559 110 -281.04535 90 -282.05298 180 -283.06021 80 -293.0455 1000 -294.04889 170 -311.05615 160 -323.056 140 -341.06641 120 -397.09259 60 - -NAME: 6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Flavonoid C-glycosides -INCHIKEY: ZUUPZDSDPDQRJK-VXPJCVMDSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 1000 -71.01245 130 -73.02814 50 -85.02815 130 -117.03328 260 -131.01263 90 -161.02335 50 -173.02344 70 -175.00269 340 -269.04538 140 -281.04532 210 -282.05237 120 -283.061 220 -293.04556 640 -294.04877 110 -295.06073 80 - -NAME: 1,2-dihydroxyheptadec-16-en-4-yl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: MFLWBVVCOWPUBA-UHFFFAOYSA-N -SMILES: O=C(OC(CCCCCCCCCCCC=C)CC(O)CO)C -RETENTIONTIME: -CCS: 216.7570572 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -325.18423 190 -326.1875 1000 -327.18088 180 - -NAME: 1,2-dihydroxyheptadec-16-en-4-yl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: MFLWBVVCOWPUBA-UHFFFAOYSA-N -SMILES: O=C(OC(CCCCCCCCCCCC=C)CC(O)CO)C -RETENTIONTIME: -CCS: 216.7570572 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -183.01128 80 -197.0271 120 -198.03116 70 -325.18408 170 -326.18741 1000 -327.18069 180 - -NAME: 1,2-dihydroxyheptadec-16-en-4-yl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: MFLWBVVCOWPUBA-UHFFFAOYSA-N -SMILES: O=C(OC(CCCCCCCCCCCC=C)CC(O)CO)C -RETENTIONTIME: -CCS: 216.7570572 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95585 70 -183.01118 630 -184.01439 350 -185.00726 180 -197.02701 1000 -198.03012 720 -199.02287 310 -199.03841 70 -326.18762 170 - -NAME: 10-[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpene saponins -INCHIKEY: FQIQTIUZOUXZTP-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC43C)C2CC(C)(C)C(O)C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -89.02303 270 -95.01247 90 -97.02814 80 -99.00739 90 -101.02303 510 -113.02309 760 -119.0337 200 -125.02314 190 -131.03369 170 -143.03375 270 -159.02864 50 -161.04445 440 -179.05516 320 -221.06609 650 -263.0769 70 -305.08762 110 -323.09811 80 -441.33722 560 -442.34033 140 -467.14026 70 -471.34772 80 -585.3797 160 -589.41174 50 -603.39056 1000 -604.3938 320 -633.40112 140 -729.42224 50 -747.43274 510 -748.43658 200 -751.46362 180 -752.46716 70 -765.44336 620 -766.44647 240 -777.4425 70 -795.45361 260 -796.45764 100 -913.51672 200 -914.52014 90 -927.49542 360 -928.49927 160 -957.50616 440 -958.50989 200 -1075.56836 130 -1076.57141 70 -1089.54761 290 -1090.55103 150 -1119.55811 640 -1120.56226 330 -1121.56519 90 -1251.60022 90 -1281.61169 290 -1282.61353 170 -1283.61707 60 - -NAME: 10-[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpene saponins -INCHIKEY: FQIQTIUZOUXZTP-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC43C)C2CC(C)(C)C(O)C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -89.02302 180 -95.0125 130 -97.02813 140 -99.00738 130 -101.02303 550 -113.02309 750 -119.03371 110 -125.02312 180 -131.03371 120 -143.03374 130 -161.04445 240 -221.06616 160 -441.33691 660 -442.34033 170 -585.37958 190 -586.3822 60 -603.38983 1000 -604.39325 310 -747.43341 120 -765.44324 70 - -NAME: 10-[4-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpene saponins -INCHIKEY: FQIQTIUZOUXZTP-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC43C)C2CC(C)(C)C(O)C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -95.0125 650 -97.02811 600 -99.00739 220 -101.02304 690 -113.02308 1000 -125.02309 220 -219.57991 110 -441.33716 280 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Menthane monoterpenoids -INCHIKEY: LBZXZXIGWNHGTB-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -76.95113 70 -78.98454 80 -79.95599 120 -80.96381 1000 -93.0002 270 -101.05946 210 -108.9233 60 -110.95668 60 -112.93597 410 -136.9724 170 -138.03099 160 -151.07529 80 -156.9082 50 -156.96231 250 -163.07539 50 -169.08598 50 -181.08611 160 -283.13721 110 -283.26404 670 -284.26743 130 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Menthane monoterpenoids -INCHIKEY: LBZXZXIGWNHGTB-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -64.95112 90 -76.95113 80 -78.96678 50 -78.98454 110 -79.95599 220 -80.96381 1000 -93.00021 470 -101.05946 190 -108.92329 60 -110.95666 50 -112.93597 420 -136.97243 130 -138.03104 160 -151.07529 90 -156.96233 110 -163.07541 70 -181.08606 100 -283.13718 80 -283.26413 220 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Menthane monoterpenoids -INCHIKEY: LBZXZXIGWNHGTB-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -63.96104 100 -64.95112 180 -76.95113 120 -78.96678 90 -78.98454 170 -79.95599 500 -80.96382 1000 -93.00021 730 -96.95878 70 -101.05946 120 -108.92331 60 -112.93597 380 -136.9724 60 -138.03101 110 -151.07532 80 -163.07542 80 -197.02705 70 - -NAME: 3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 953.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O19 -Ontology: Triterpene saponins -INCHIKEY: LSHAJDRFVTXNOB-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC6OC(C)C(O)C(O)C6O)C(O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(=O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -439.32138 160 -483.31119 1000 -484.3147 280 - -NAME: 3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 953.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O19 -Ontology: Triterpene saponins -INCHIKEY: LSHAJDRFVTXNOB-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC6OC(C)C(O)C(O)C6O)C(O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(=O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -101.02308 80 -421.31097 160 -437.30585 180 -439.32123 830 -440.32501 220 -483.31125 1000 -484.31451 280 - -NAME: 3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 953.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H74O19 -Ontology: Triterpene saponins -INCHIKEY: LSHAJDRFVTXNOB-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC6OC(C)C(O)C(O)C6O)C(O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(=O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -69.48125 50 -71.01247 1000 -73.02811 720 -73.35889 50 -76.69418 50 -80.02522 60 -80.59321 50 -83.01247 120 -85.02812 560 -87.0074 400 -94.7563 50 -101.02307 890 -103.7999 60 -110.70579 50 -110.77128 60 -113.16257 60 -116.26526 50 -117.02212 60 -119.47066 50 -119.49384 60 -119.57218 60 -125.07473 50 -128.10028 50 -141.85251 50 -154.99817 50 -160.80038 60 -178.38742 50 -181.00233 50 -201.13608 50 -219.49069 490 -260.19913 60 -271.50085 60 -334.61856 60 -348.4577 60 -382.13626 60 -421.31058 290 -428.74478 60 -482.87088 60 -508.52194 60 -542.91321 50 -591.06396 60 -596.46613 60 -650.67786 50 -693.02753 50 -748.7724 50 -761.48309 60 -797.97235 60 -979.02643 60 - -NAME: 9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid -PRECURSORMZ: 515.3013916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O7 -Ontology: Triterpenoids -INCHIKEY: FTGKHGAVFGGOMW-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C(=O)O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -453.30096 50 -469.29559 80 -471.31107 800 -472.31488 230 -515.30133 1000 -516.30457 310 - -NAME: 9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid -PRECURSORMZ: 515.3013916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O7 -Ontology: Triterpenoids -INCHIKEY: FTGKHGAVFGGOMW-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C(=O)O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -213.00378 240 -407.29535 50 -409.31058 80 -425.30618 120 -453.30109 140 -469.29547 280 -470.29907 50 -471.31113 1000 -472.31467 300 -515.30121 330 -516.30414 90 - -NAME: 9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid -PRECURSORMZ: 515.3013916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O7 -Ontology: Triterpenoids -INCHIKEY: FTGKHGAVFGGOMW-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C(=O)O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 95 -51.32039 60 -52.46133 60 -52.86414 60 -53.42677 70 -57.05727 70 -57.75934 70 -58.14575 80 -59.33952 80 -59.50779 60 -59.68435 60 -62.18171 70 -62.30312 100 -63.76682 50 -64.54092 70 -65.56542 50 -65.58339 60 -66.71767 60 -66.86127 60 -67.93481 60 -69.27367 70 -69.68565 60 -69.88265 50 -71.71496 70 -76.53047 70 -77.94081 50 -79.95596 70 -82.689 70 -83.54465 60 -83.72891 50 -88.58495 60 -98.19056 70 -101.19726 70 -102.4156 70 -104.06852 70 -107.87349 80 -113.62497 50 -115.10851 50 -117.02426 60 -120.27605 70 -120.28451 60 -120.54916 50 -122.22253 80 -123.68884 50 -124.37074 60 -126.06091 90 -126.907 50 -126.95157 100 -136.06123 50 -141.48917 70 -155.43425 50 -156.53137 50 -166.60524 60 -173.57465 60 -178.39156 50 -180.23969 50 -185.03644 70 -196.41959 60 -196.87302 50 -216.59007 50 -218.57114 50 -219.70299 1000 -227.94797 70 -229.9133 80 -238.77898 80 -246.32655 80 -250.14763 90 -251.00183 50 -257.82175 60 -268.4581 50 -279.17834 90 -282.92807 50 -284.42163 50 -285.55292 50 -312.58563 70 -334.86081 90 -341.24838 350 -346.91858 90 -349.7457 70 -351.8252 50 -356.84659 60 -376.40637 60 -378.17789 80 -404.85275 80 -407.83612 60 -419.69052 100 -427.52005 50 -435.29034 130 -435.84671 50 -438.70261 50 -440.72028 50 -484.42319 60 -492.3681 70 -512.44031 80 -517.62885 80 -531.76147 90 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 781.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H50O21 -Ontology: Saccharolipids -INCHIKEY: GBGKVNUYCBHABP-CPDKWHJTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 270 -71.01247 580 -79.956 80 -89.02306 300 -94.97949 1000 -96.95878 510 -96.97528 100 -97.02816 170 -101.02309 190 -113.02312 180 -115.03881 390 -119.03374 130 -163.06023 80 -259.08212 360 -277.09262 150 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 781.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H50O21 -Ontology: Saccharolipids -INCHIKEY: GBGKVNUYCBHABP-CPDKWHJTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 490 -71.01246 620 -79.95601 140 -85.02814 80 -89.02306 180 -94.97948 1000 -96.95878 570 -96.97527 90 -97.02814 170 -101.02308 180 -113.02314 160 -115.03882 280 -119.03368 60 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 781.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H50O21 -Ontology: Saccharolipids -INCHIKEY: GBGKVNUYCBHABP-CPDKWHJTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01246 590 -71.01247 470 -79.95599 350 -85.02817 110 -94.97952 1000 -96.9588 660 -96.9753 100 -97.02817 80 -115.03883 60 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 879.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O23 -Ontology: Saccharolipids -INCHIKEY: AEUAVVIPDJTEFS-YJCYQKNWSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(COC(=O)C(=C)CCO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98697 190 -71.01247 330 -79.95602 120 -89.02308 140 -94.9795 1000 -96.95879 620 -96.97528 90 -97.02817 80 -101.02309 110 -113.02312 90 -115.03883 240 -119.03378 70 -163.06021 60 -259.08224 250 -277.0928 100 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 879.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O23 -Ontology: Saccharolipids -INCHIKEY: AEUAVVIPDJTEFS-YJCYQKNWSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(COC(=O)C(=C)CCO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98698 200 -71.01247 310 -79.956 180 -89.02308 110 -94.97952 1000 -96.9588 610 -96.97532 80 -97.02819 80 -101.02312 90 -113.02312 80 -115.03879 140 - -NAME: [3,4-dihydroxy-5-[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-2-methylidenebutanoyl)oxymethyl]oxan-2-yl]oxybutanoyl]oxymethyl]oxan-2-yl]oxybutanoyl]oxyoxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 879.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C38H56O23 -Ontology: Saccharolipids -INCHIKEY: AEUAVVIPDJTEFS-YJCYQKNWSA-N -SMILES: O=C(OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(COC(=O)C(=C)CCO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C(=C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98697 210 -71.01247 240 -79.95601 490 -85.02815 50 -94.9795 1000 -96.95879 730 -96.97531 90 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.4273071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: Triterpene saponins -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01752 50 -59.01245 80 -83.01249 100 -99.00742 90 -100.03908 1000 -101.02306 120 -112.03911 210 -124.03922 60 -140.03419 80 -142.04979 110 -154.04994 90 -200.05577 70 -202.0714 830 -203.07487 60 -612.42694 100 -674.42719 320 -675.43109 130 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.4273071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: Triterpene saponins -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01751 60 -58.02841 70 -59.01244 110 -83.01249 90 -99.00735 80 -100.03909 1000 -101.02303 80 -112.03916 220 -140.03415 100 -142.0498 50 -202.07141 170 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.4273071289062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: Triterpene saponins -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01756 120 -58.02845 160 -59.01244 220 -82.02849 140 -84.0441 60 -100.03909 1000 -112.03908 220 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1084.5697021484377 -PRECURSORTYPE: [M-H]- -FORMULA: C54H87NO21 -Ontology: Triterpene saponins -INCHIKEY: NFMZRMNYRASNPY-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -83.01248 80 -89.02307 260 -100.03909 120 -101.02312 140 -113.02313 130 -131.03375 230 -149.04439 120 -191.05536 220 -202.07138 110 -233.0663 80 -334.11429 110 -455.35333 470 -456.35666 120 -566.38538 80 -596.43335 60 -614.44275 120 -640.42249 350 -641.4256 120 -658.43268 300 -659.43616 100 -746.48529 230 -747.48901 90 -772.46442 570 -773.46771 230 -790.47467 1000 -791.47797 400 -792.48138 60 -922.51758 210 -923.52045 100 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1084.5697021484377 -PRECURSORTYPE: [M-H]- -FORMULA: C54H87NO21 -Ontology: Triterpene saponins -INCHIKEY: NFMZRMNYRASNPY-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -83.01247 160 -85.02817 100 -87.00739 60 -89.02306 260 -100.03908 410 -101.0231 200 -111.00745 60 -112.03915 90 -113.02313 140 -131.03377 300 -140.0341 60 -191.05536 140 -202.07138 180 -455.35324 1000 -456.35657 260 -566.38544 150 -640.4223 320 -641.42535 110 -658.4328 140 -772.46399 220 -773.46796 90 -790.47406 70 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-acetamido-6-[[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1084.5697021484377 -PRECURSORTYPE: [M-H]- -FORMULA: C54H87NO21 -Ontology: Triterpene saponins -INCHIKEY: NFMZRMNYRASNPY-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -82.02847 110 -83.01248 420 -85.02814 380 -87.00744 360 -89.02306 60 -99.00746 60 -100.03909 1000 -101.02306 300 -112.03911 240 -124.03914 90 -131.03381 210 -140.03413 60 -407.33209 80 -455.35312 740 -456.35663 190 - -NAME: 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: 7,7'-epoxylignans -INCHIKEY: XCRBJSLPMIXFOO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(OC)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -148.05183 90 -160.08844 140 -161.09622 330 -175.07562 180 -176.07886 180 -312.10193 90 -312.13666 360 -313.14008 70 -325.18402 1000 -326.18738 670 -327.15964 60 -327.18124 110 - -NAME: 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: 7,7'-epoxylignans -INCHIKEY: XCRBJSLPMIXFOO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(OC)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -148.05196 100 -159.08049 110 -160.08867 130 -161.09627 410 -175.07562 240 -176.07889 250 -183.01122 140 -197.0271 300 -198.035 120 -214.74036 50 -312.10089 90 -312.13647 180 -325.1842 1000 -326.18744 710 -327.18057 130 - -NAME: 4-[5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]phenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: 7,7'-epoxylignans -INCHIKEY: XCRBJSLPMIXFOO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(OC)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.03329 60 -133.0647 150 -134.06808 80 -159.08054 200 -161.09624 100 -175.07564 90 -176.07898 90 -183.01138 400 -184.01448 80 -197.02715 1000 -198.0303 220 -199.02287 100 -325.18433 60 - -NAME: (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate -PRECURSORMZ: 477.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O8 -Ontology: Naphthopyrans -INCHIKEY: NLLJGJGLOHFJMI-FDPZVKDNSA-N -SMILES: O=C(OC1C(OC(=O)C(C)C)C2(OC3(COC(=O)C3)CCC2(C)C4CCCC5(OC5)C14C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 490 -61.98697 120 -87.04382 1000 -94.97952 140 -96.9588 90 -160.84102 90 -162.83809 380 -164.83516 90 - -NAME: (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate -PRECURSORMZ: 477.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O8 -Ontology: Naphthopyrans -INCHIKEY: NLLJGJGLOHFJMI-FDPZVKDNSA-N -SMILES: O=C(OC1C(OC(=O)C(C)C)C2(OC3(COC(=O)C3)CCC2(C)C4CCCC5(OC5)C14C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01246 570 -61.98697 150 -79.95603 90 -87.04382 1000 -94.97951 180 -96.95879 140 -160.84105 100 -162.8381 410 -164.83517 100 -298.04825 60 -300.02759 50 - -NAME: (2R,4'aR,5'S,6'R,6'aS,10'aR,10'bR)-6'-(acetyloxy)-4'a,6'a,10'b-trimethyl-5''-oxo-decahydro-1'H-dispiro[oxirane-2,7'-naphtho[2,1-b]pyran-3',3''-oxolane]-5'-yl 2-methylpropanoate -PRECURSORMZ: 477.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O8 -Ontology: Naphthopyrans -INCHIKEY: NLLJGJGLOHFJMI-FDPZVKDNSA-N -SMILES: O=C(OC1C(OC(=O)C(C)C)C2(OC3(COC(=O)C3)CCC2(C)C4CCCC5(OC5)C14C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01246 820 -61.98697 270 -79.95603 300 -80.96387 90 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440 -109.02821 80 -115.03877 90 -119.03372 160 -127.03885 180 -143.03377 60 -145.04947 320 -163.06021 90 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 865.4591064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C45H70O16 -Ontology: Steroidal saponins -INCHIKEY: QNYOCAYOHKMFCQ-OLPWHGRMSA-N -SMILES: OC1C(O)C(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C2)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01246 1000 -72.99171 60 -73.02809 520 -85.02814 730 -89.02309 340 -99.0438 50 -101.02311 330 -103.03879 120 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 865.4591064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C45H70O16 -Ontology: Steroidal saponins -INCHIKEY: QNYOCAYOHKMFCQ-OLPWHGRMSA-N -SMILES: OC1C(O)C(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C2)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -69.0332 90 -71.01245 1000 -72.99174 130 -73.02809 380 -81.03325 50 -85.02814 830 -87.00737 70 - -NAME: 2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1197.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C56H94O27 -Ontology: Steroidal saponins -INCHIKEY: YPRNBZFQTBKRDW-UHFFFAOYSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -83.01247 60 -85.02815 360 -87.00739 110 -89.02306 200 -95.01254 80 -97.02816 140 -99.00746 110 -101.0231 520 -111.00748 60 -113.02312 1000 -114.02647 60 -119.03375 110 -125.02319 210 -131.03377 100 -143.03384 180 -159.02879 60 -161.04449 170 -217.07115 120 -305.08771 100 -433.33243 100 -575.35919 60 -595.3858 220 -596.38873 60 -737.41266 220 -738.41559 180 -739.4256 140 -757.43811 620 -758.44165 210 -871.46979 90 -901.48016 50 -919.49054 110 - -NAME: 2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1197.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C56H94O27 -Ontology: Steroidal saponins -INCHIKEY: YPRNBZFQTBKRDW-UHFFFAOYSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -83.0125 150 -85.02816 780 -87.00739 170 -89.02309 170 -95.01254 170 -97.0282 270 -99.00748 180 -101.02313 720 -111.00751 120 -113.02314 1000 -119.03368 60 -125.02314 220 -131.03369 60 -143.03378 90 -159.02892 50 -161.04453 80 -433.33197 160 - -NAME: 2-[4-(16-{[4-({3-[(4,5-dihydroxy-6-methyl-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-6-yl)-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1197.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C56H94O27 -Ontology: Steroidal saponins -INCHIKEY: YPRNBZFQTBKRDW-UHFFFAOYSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9OC%10OC(CO)C(O)C(O)C%10O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.01246 180 -85.02816 1000 -87.00739 250 -95.01253 210 -97.02818 380 -99.00745 100 -101.02311 220 -111.00749 80 -113.02312 360 -125.02306 60 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,22S,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1349.6383056640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H102O30 -Ontology: Triterpene saponins -INCHIKEY: UFNCPOJSDHJVEL-ZVDBXEFZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)(CO)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -95.01247 110 -99.00739 210 -99.04379 230 -101.02304 170 -113.02309 200 -115.03871 220 -127.03876 120 -131.03375 270 -143.03375 380 -145.04944 320 -149.04442 190 -161.04445 70 -191.05518 260 -205.07094 620 -233.06625 60 -277.09247 120 -337.11392 1000 -338.11725 90 -569.3844 100 -1169.57397 70 -1349.63684 350 -1350.63953 200 -1351.64624 100 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,22S,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1349.6383056640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H102O30 -Ontology: Triterpene saponins -INCHIKEY: UFNCPOJSDHJVEL-ZVDBXEFZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)(CO)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -95.01246 280 -97.02812 80 -99.00739 850 -99.04378 760 -101.02304 380 -101.05945 90 -109.02816 130 -113.02307 520 -115.03873 1000 -125.02314 80 -127.03876 370 -131.03375 960 -143.03375 900 -145.04942 330 -149.04445 80 -161.04449 80 -191.05524 190 -205.07095 620 -331.22763 60 -337.11395 320 -523.37946 100 -569.3847 530 -570.38849 140 -571.39886 60 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,22S,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1349.6383056640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H102O30 -Ontology: Triterpene saponins -INCHIKEY: UFNCPOJSDHJVEL-ZVDBXEFZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)(CO)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -95.01246 370 -97.02811 60 -99.00743 780 -99.04376 1000 -101.02304 140 -101.05941 100 -109.0281 120 -113.02305 200 -115.03876 260 -131.03372 190 -137.09598 90 -219.64594 60 -273.1857 50 - -NAME: 2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Psoralens -INCHIKEY: AOUZZRQCLQLQIF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=C3C(OC(C3)C(O)(C)C)=C2CC=C(C)C -RETENTIONTIME: -CCS: 188.9487519 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -74.98941 70 -76.95113 90 -78.9668 60 -78.98454 200 -79.95599 330 -80.96382 1000 -91.02071 520 -93.00008 60 -96.95876 60 -110.9567 200 -112.93597 310 -138.95171 70 -143.90031 150 -156.90823 180 -189.88841 70 -216.89641 110 -287.09247 60 -295.13388 60 -311.16867 990 -311.29553 50 -312.17181 530 -313.14478 170 -313.16516 100 - -NAME: 2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Psoralens -INCHIKEY: AOUZZRQCLQLQIF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=C3C(OC(C3)C(O)(C)C)=C2CC=C(C)C -RETENTIONTIME: -CCS: 188.9487519 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -64.95111 80 -74.9894 160 -76.95112 140 -78.96678 80 -78.98454 240 -79.95597 550 -80.96381 1000 -91.02071 450 -92.9461 50 -93.00011 110 -96.95877 70 -110.95669 200 -112.93597 310 -136.93883 60 -138.95169 50 -143.90031 100 -156.90829 90 -183.0112 220 -197.02695 100 -216.89638 80 -295.13391 90 -311.16867 670 -312.17184 380 -313.16525 70 - -NAME: 2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Psoralens -INCHIKEY: AOUZZRQCLQLQIF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=C3C(OC(C3)C(O)(C)C)=C2CC=C(C)C -RETENTIONTIME: -CCS: 188.9487519 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -63.96103 120 -64.95113 100 -74.9894 350 -76.95113 230 -78.9668 130 -78.98454 260 -79.95599 1000 -80.96382 950 -91.02074 220 -93.00008 260 -94.97948 70 -96.95876 90 -110.9567 210 -112.93597 230 -136.93884 180 -183.01117 820 -184.01392 140 -185.0071 80 -197.02705 480 -198.0303 90 -311.1687 60 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Naphthofurans -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -305.21188 1000 -306.2153 200 -349.20163 350 -350.20514 80 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Naphthofurans -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -305.21182 1000 -306.21533 200 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Naphthofurans -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -69.0332 60 -83.04885 140 -97.06451 100 -106.04107 1000 -121.06463 750 -245.19083 380 -246.19414 60 -255.17535 90 -271.17029 200 -273.18588 250 -287.20142 70 -303.19632 110 -305.21219 770 -306.21561 150 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: Naphthofurans -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 740 -255.1756 60 -273.18628 170 -303.19672 1000 -304.20026 200 -363.21805 290 -364.22137 60 -407.20786 270 -408.21136 60 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: Naphthofurans -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 1000 -121.06482 90 -177.12775 60 -255.1756 90 -273.18637 150 -303.19684 640 -304.20038 110 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: Naphthofurans -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01249 1000 -106.04122 130 -121.06479 100 - -NAME: 3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: CUAPOUHDJKWLOB-UHFFFAOYSA-N -SMILES: O=C1C(O)C2CC(C)(CO)CC2C3(C)CC13CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -78.98463 130 -79.95606 220 -80.96389 960 -82.9597 210 -94.9796 130 -110.95683 120 -112.93606 80 -112.9526 80 -121.06473 80 -123.08043 120 -126.95177 200 -143.90054 60 -150.0677 250 -153.0912 100 -158.93369 70 -163.112 520 -164.11533 60 -165.09132 140 -172.88507 70 -172.93985 50 -177.12773 350 -179.14337 540 -180.14676 70 -181.12267 50 -188.9514 80 -189.12785 70 -191.10716 130 -195.13844 50 -205.12289 210 -207.13858 1000 -208.14207 130 -235.13393 140 -253.14473 170 -255.23309 590 - -NAME: 3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: CUAPOUHDJKWLOB-UHFFFAOYSA-N -SMILES: O=C1C(O)C2CC(C)(CO)CC2C3(C)CC13CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -63.9611 60 -78.98461 180 -79.95605 400 -80.96388 1000 -81.95187 60 -82.95969 210 -94.9796 150 -110.95685 110 -112.93611 90 -112.9526 70 -121.06475 200 -123.08042 120 -126.95182 170 -150.06764 380 -153.09116 120 -158.93367 70 -163.11194 780 -164.11526 80 -165.09125 70 -172.88516 70 -177.12769 320 -179.14342 300 -189.12785 50 -191.10712 230 -205.12305 220 -207.13858 320 -235.13385 80 -255.23315 240 - -NAME: 3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: CUAPOUHDJKWLOB-UHFFFAOYSA-N -SMILES: O=C1C(O)C2CC(C)(CO)CC2C3(C)CC13CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -63.9611 160 -78.96689 60 -78.98463 240 -79.95605 840 -80.96388 1000 -80.98045 50 -81.95186 130 -82.9597 190 -83.04893 80 -94.97959 170 -96.95888 70 -107.04907 60 -109.06467 50 -110.95688 90 -112.93608 70 -112.95263 60 -118.94094 60 -121.06474 400 -123.08042 70 -126.95184 80 -150.06769 350 -153.09119 60 -161.09628 80 -163.11195 630 -164.11528 70 -172.88509 80 -177.12775 100 -191.10712 190 -205.12299 70 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1041.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O21 -Ontology: Diterpene glycosides -INCHIKEY: ZTRKHQRICPULDJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(=C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OCC(O)C(O)C9O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -85.02822 50 -89.02312 60 -101.02314 130 -113.02319 80 -131.03389 50 -439.32217 830 -440.32529 220 -553.35382 270 -554.3573 90 -571.36438 630 -572.3681 210 -699.41211 130 -700.41553 50 -717.42273 1000 -718.42657 400 -719.4292 70 -733.41754 150 -734.4212 60 -879.47589 110 -880.48053 50 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1041.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O21 -Ontology: Diterpene glycosides -INCHIKEY: ZTRKHQRICPULDJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(=C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OCC(O)C(O)C9O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -85.02822 90 -101.02319 150 -113.02324 80 -131.03383 60 -439.32208 1000 -440.32535 280 -553.35425 240 -554.35712 80 -571.36481 360 -572.36829 120 -717.42303 160 -718.42639 60 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1041.527587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O21 -Ontology: Diterpene glycosides -INCHIKEY: ZTRKHQRICPULDJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(=C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OCC(O)C(O)C9O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -73.02817 150 -83.01254 220 -85.0282 540 -85.99966 80 -87.00747 70 -95.01262 100 -96.95887 100 -101.0232 220 -113.02327 130 -391.30084 60 -439.32211 1000 -440.32535 280 -553.35406 60 -571.3645 80 - -NAME: (2S,3R,4S,5R)-2-{[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0?,??.0?,??.0?,??.0?,??.0??,??]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol -PRECURSORMZ: 617.3695068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O9 -Ontology: Cycloartanols and derivatives -INCHIKEY: LTVCFOSNIVVOBK-RSGHPYSYSA-N -SMILES: OC1COC(OC2CCC34CC54C(=CCC3C2(C)C)C6(C)C(O)C78OC(CC(C)C7C6(C)CC5)C(O8)C(O)(C)C)C(O)C1O -RETENTIONTIME: -CCS: 254.2847723 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.03321 100 -59.01248 1000 -61.987 440 -63.96109 200 -71.0125 930 -72.99177 60 -73.02815 330 -75.00744 60 -78.98459 380 -79.95603 140 -80.96389 390 -83.01253 110 -85.02821 530 -87.04388 150 -89.02312 190 -94.97957 720 -96.95887 160 -99.00751 120 -101.02318 120 -101.05957 70 -110.95679 160 -110.97455 250 -113.02324 90 -115.07526 100 -115.91952 200 -116.92738 80 -126.95178 520 -128.94766 60 -130.94308 90 -131.03389 90 -241.07214 80 -248.07991 70 -311.16931 60 -325.18451 70 -369.24402 130 -531.33557 70 -559.32953 60 -617.37341 100 - -NAME: (2S,3R,4S,5R)-2-{[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0?,??.0?,??.0?,??.0?,??.0??,??]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol -PRECURSORMZ: 617.3695068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O9 -Ontology: Cycloartanols and derivatives -INCHIKEY: LTVCFOSNIVVOBK-RSGHPYSYSA-N -SMILES: OC1COC(OC2CCC34CC54C(=CCC3C2(C)C)C6(C)C(O)C78OC(CC(C)C7C6(C)CC5)C(O8)C(O)(C)C)C(O)C1O -RETENTIONTIME: -CCS: 254.2847723 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -55.01759 60 -57.03324 110 -59.01248 1000 -61.98701 470 -63.96109 310 -71.0125 660 -72.99178 60 -73.02814 280 -75.0074 60 -78.98463 330 -79.95606 260 -80.96389 570 -83.01254 110 -85.02823 390 -87.0439 120 -89.02312 110 -94.97958 790 -96.95886 230 -99.00755 70 -99.92454 60 -100.93239 50 -101.02318 70 -101.05955 60 -110.95677 160 -110.97455 210 -115.07526 60 -115.91951 270 -116.92731 90 -126.95175 430 -311.16879 50 -325.18427 60 -369.2435 80 - -NAME: (2S,3R,4S,5R)-2-{[2-hydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0?,??.0?,??.0?,??.0?,??.0??,??]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol -PRECURSORMZ: 617.3695068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O9 -Ontology: Cycloartanols and derivatives -INCHIKEY: LTVCFOSNIVVOBK-RSGHPYSYSA-N -SMILES: OC1COC(OC2CCC34CC54C(=CCC3C2(C)C)C6(C)C(O)C78OC(CC(C)C7C6(C)CC5)C(O8)C(O)(C)C)C(O)C1O -RETENTIONTIME: -CCS: 254.2847723 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -55.01757 80 -57.03322 110 -59.01248 1000 -61.987 610 -63.96109 620 -71.0125 410 -72.99175 100 -73.02817 130 -78.9846 230 -79.95603 870 -80.96387 860 -85.0282 160 -87.04385 90 -94.97958 940 -95.93329 60 -96.95887 340 -99.92452 170 -100.93241 60 -110.95682 150 -110.97454 160 -115.91953 340 -116.92735 90 -126.9518 230 -183.01155 60 -184.00107 130 -197.02728 60 - -NAME: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 725.2662353515625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O17 -Ontology: Lignan glycosides -INCHIKEY: IZSBMDHDBLUZOI-ITDRTIBASA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 60 -166.02628 160 -181.0499 1000 -182.05328 80 -221.08157 70 -387.10904 50 -387.14508 120 -399.14523 80 -402.13239 180 -417.15607 330 -418.15948 70 - -NAME: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 725.2662353515625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O17 -Ontology: Lignan glycosides -INCHIKEY: IZSBMDHDBLUZOI-ITDRTIBASA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 80 -71.01251 60 -151.00266 50 -151.03914 70 -166.02626 670 -181.04991 1000 -182.0533 80 -387.10873 260 -388.1124 50 -402.13239 90 - -NAME: (2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 725.2662353515625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H46O17 -Ontology: Lignan glycosides -INCHIKEY: IZSBMDHDBLUZOI-ITDRTIBASA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 80 -109.02833 50 -123.00768 90 -136.01558 70 -137.02338 190 -151.0027 710 -151.03908 50 -166.02628 1000 -167.02957 50 -175.03922 80 -177.01865 70 -181.04993 170 -191.03436 50 -203.03439 50 -387.10864 60 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: RYVGCUJETSKZDU-YQHZJLNZSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=CCOC3OC(CO)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O -RETENTIONTIME: -CCS: 234.8216699 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01248 1000 -71.01251 710 -73.02818 80 -85.02818 100 -89.02312 530 -97.02826 80 -101.02319 430 -113.02322 250 -119.03381 170 -125.02325 200 -131.03386 50 -161.02354 60 -161.04468 70 -176.04707 150 -179.03416 60 -191.07066 110 -194.05785 520 -209.08141 680 -210.08475 70 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: RYVGCUJETSKZDU-YQHZJLNZSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=CCOC3OC(CO)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O -RETENTIONTIME: -CCS: 234.8216699 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 1000 -71.0125 650 -73.02816 90 -85.02823 140 -89.02312 250 -97.02827 70 -101.02318 250 -113.02325 160 -125.02331 130 -161.02348 260 -176.04718 270 -179.03427 350 -191.07083 100 -194.05786 780 -195.06126 70 -209.08157 220 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: RYVGCUJETSKZDU-YQHZJLNZSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=CCOC3OC(CO)C(O)C(O)C3O)C=C2OC)C(O)C(O)C1O -RETENTIONTIME: -CCS: 234.8216699 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 660 -71.01251 360 -85.02819 110 -105.03335 80 -151.03912 280 -161.02353 640 -162.02678 60 -176.04712 90 -179.03424 1000 -180.03758 90 -194.05794 160 - -NAME: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 911.4645385742188 -PRECURSORTYPE: [M-H]- -FORMULA: C46H72O18 -Ontology: Diterpene glycosides -INCHIKEY: OTAFZEHRJNHBDI-GUBURHFBSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(COC3OC(C)C(OC(=O)C)C(O)C3O)C(O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -63.96111 50 -71.01252 480 -73.02817 540 -78.98464 70 -81.03329 60 -83.0126 110 -85.02824 370 -87.00751 200 -89.02318 410 -94.9796 90 -97.02827 90 -99.00757 50 -99.04394 130 -101.0232 1000 -103.03886 340 -109.0283 140 -110.95678 80 -113.02322 140 -115.03891 200 -119.03383 190 -125.02328 310 -127.03896 410 -131.03387 180 -143.03391 330 -145.04958 150 -163.06035 500 -187.06064 80 -205.0713 540 -247.08221 100 - -NAME: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 911.4645385742188 -PRECURSORTYPE: [M-H]- -FORMULA: C46H72O18 -Ontology: Diterpene glycosides -INCHIKEY: OTAFZEHRJNHBDI-GUBURHFBSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(COC3OC(C)C(OC(=O)C)C(O)C3O)C(O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -63.96111 130 -69.03323 90 -71.01252 910 -72.99182 80 -73.02818 1000 -78.98464 110 -79.95608 120 -81.0333 130 -83.01259 210 -83.04893 70 -85.02822 810 -87.00751 490 -87.04387 160 -89.02316 360 -94.97961 180 -96.95885 110 -97.02827 210 -99.00755 90 -99.04393 270 -101.02319 960 -103.03885 160 -109.02832 180 -110.95681 160 -110.97458 60 -113.02322 190 -115.03889 410 -115.91956 80 -119.0338 80 -125.02326 350 -127.03898 340 -131.03387 330 -143.034 360 -145.04962 80 -163.06036 70 -205.07133 220 - -NAME: [(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 911.4645385742188 -PRECURSORTYPE: [M-H]- -FORMULA: C46H72O18 -Ontology: Diterpene glycosides -INCHIKEY: OTAFZEHRJNHBDI-GUBURHFBSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)OC(COC3OC(C)C(OC(=O)C)C(O)C3O)C(O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -63.96111 280 -69.03326 220 -71.01253 970 -72.99181 120 -73.02818 970 -78.98465 80 -79.95608 360 -81.0333 160 -83.01259 220 -83.04894 50 -85.02823 1000 -85.99965 130 -87.00751 670 -87.04388 190 -89.02318 70 -94.97961 240 -95.01258 60 -95.93328 100 -96.95886 170 -97.02827 210 -99.00754 70 -99.04394 210 -100.9324 50 -101.0232 280 -109.02835 110 -110.95683 140 -110.97458 80 -113.0232 80 -115.03891 120 -115.91956 120 -125.02326 150 -127.03901 60 -131.03389 80 - -NAME: 3,5-dihydroxydecanoic acid -PRECURSORMZ: 203.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O4 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: WQZRAWSNEARGPQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCCCC -RETENTIONTIME: -CCS: 154.6132876 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01247 1000 -85.02818 180 -99.08026 90 -203.12828 90 - -NAME: 3,5-dihydroxydecanoic acid -PRECURSORMZ: 203.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O4 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: WQZRAWSNEARGPQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCCCC -RETENTIONTIME: -CCS: 154.6132876 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01248 1000 -80.96385 50 -85.02818 140 -99.08032 80 - -NAME: 3,5-dihydroxydecanoic acid -PRECURSORMZ: 203.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O4 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: WQZRAWSNEARGPQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCCCC -RETENTIONTIME: -CCS: 154.6132876 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01249 1000 -80.96385 70 -85.02818 60 -99.0803 60 - -NAME: 5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid -PRECURSORMZ: 513.2606201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O7 -Ontology: Glutamine and derivatives -INCHIKEY: VGRPJNIVIGBNNK-UHFFFAOYSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.27051 1000 -470.27484 280 -513.26099 110 - -NAME: 5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid -PRECURSORMZ: 513.2606201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O7 -Ontology: Glutamine and derivatives -INCHIKEY: VGRPJNIVIGBNNK-UHFFFAOYSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -176.03442 350 -191.05815 80 -245.06917 140 -261.08804 70 -262.09604 380 -294.08578 210 -384.21765 70 -452.2439 130 -469.27051 1000 -470.27469 280 - -NAME: 5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid -PRECURSORMZ: 513.2606201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O7 -Ontology: Glutamine and derivatives -INCHIKEY: VGRPJNIVIGBNNK-UHFFFAOYSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -148.03937 70 -174.01878 190 -175.02705 130 -176.03453 1000 -176.07085 170 -177.03716 70 -190.05028 380 -191.05869 100 -245.06935 90 -262.09589 50 - -NAME: [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate -PRECURSORMZ: 1157.4656982421877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H78O27 -Ontology: Saccharolipids -INCHIKEY: POASCAFEUZQXNU-MACSXGQBSA-N -SMILES: O=C(OCC1OC(OC2OC(COC(=O)C(=CC)C)C(OC3OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C3O)C(O)C2O)C(O)C(O)C1OC4OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C4O)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -99.04388 1000 -101.02315 60 -113.02322 100 -125.02325 100 - -NAME: [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate -PRECURSORMZ: 1157.4656982421877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H78O27 -Ontology: Saccharolipids -INCHIKEY: POASCAFEUZQXNU-MACSXGQBSA-N -SMILES: O=C(OCC1OC(OC2OC(COC(=O)C(=CC)C)C(OC3OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C3O)C(O)C2O)C(O)C(O)C1OC4OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C4O)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.02816 60 -99.04389 1000 -101.02316 70 -113.02322 110 -125.02323 70 - -NAME: [6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis[[(E)-2-methylbut-2-enoyl]oxy]oxan-2-yl]oxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate -PRECURSORMZ: 1157.4656982421877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H78O27 -Ontology: Saccharolipids -INCHIKEY: POASCAFEUZQXNU-MACSXGQBSA-N -SMILES: O=C(OCC1OC(OC2OC(COC(=O)C(=CC)C)C(OC3OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C3O)C(O)C2O)C(O)C(O)C1OC4OC(CO)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C4O)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.01254 70 -85.02818 170 -87.00747 60 -95.01255 60 -97.02826 90 -99.0439 1000 -101.02316 60 -113.0232 80 -113.05956 50 - -NAME: 2-decyl-3-hydroxypentanedioic acid -PRECURSORMZ: 287.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O5 -Ontology: Long-chain fatty acids -INCHIKEY: KOLGVIJQEZBWIQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -87.00748 160 -183.17464 240 -199.16977 190 -225.18573 1000 -226.18904 150 - -NAME: 2-decyl-3-hydroxypentanedioic acid -PRECURSORMZ: 287.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O5 -Ontology: Long-chain fatty acids -INCHIKEY: KOLGVIJQEZBWIQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 60 -87.00746 390 -183.17477 780 -184.17805 90 -199.16977 490 -200.17314 70 -225.18561 1000 -226.18907 150 - -NAME: 2-decyl-3-hydroxypentanedioic acid -PRECURSORMZ: 287.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O5 -Ontology: Long-chain fatty acids -INCHIKEY: KOLGVIJQEZBWIQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 190 -87.00745 750 -181.15901 260 -183.17467 1000 -184.1781 90 -199.16974 220 -219.9687 60 - -NAME: 2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-UIXQMLBBSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -384.21796 180 -410.2337 70 -426.2655 60 -452.24445 650 -453.24783 180 -469.27063 110 -470.25418 1000 -471.25775 270 -514.24432 230 -515.24902 60 - -NAME: 2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-UIXQMLBBSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -175.02672 80 -176.03464 90 -217.07404 100 -219.08971 70 -231.05339 120 -245.06914 210 -249.06406 80 -384.21802 560 -385.22202 120 -410.23392 110 -426.26547 110 -452.24438 1000 -453.24774 280 -469.27084 80 -470.25403 430 -471.2576 120 - -NAME: 2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-UIXQMLBBSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01251 80 -146.0237 160 -147.03165 60 -148.03938 280 -162.01869 300 -174.01878 560 -174.05536 70 -175.02689 870 -176.03476 1000 -176.071 50 -177.04323 220 -189.0426 110 -190.05042 280 -203.05844 110 -204.06618 140 -216.06638 60 -217.07407 200 -219.08961 100 -231.05347 170 -243.05365 170 -244.06142 120 -245.06931 360 -382.20215 60 -384.2182 200 -452.24466 100 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JLMGCBFIPZDHLZ-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 249.8138512 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 120 -71.0125 140 -73.02817 60 -89.02311 70 -101.02318 140 -299.16513 1000 -300.16858 180 -461.21838 600 -462.22186 150 -593.26135 80 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JLMGCBFIPZDHLZ-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 249.8138512 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 160 -71.01249 160 -73.02815 80 -85.02817 70 -101.02319 120 -299.16528 1000 -300.16882 180 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JLMGCBFIPZDHLZ-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 249.8138512 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01757 160 -57.03324 80 -59.01247 820 -71.0125 560 -73.02816 260 -83.01247 110 -85.0282 250 -93.03333 170 -99.00751 70 -101.02315 120 -106.0412 250 -121.06469 270 -149.05981 120 -177.09132 610 -191.10712 220 -299.16516 1000 -300.16867 170 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 369.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O6 -Ontology: 6-prenylated flavanones -INCHIKEY: GWVGVAPNTKLROZ-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 215.0221779 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF008992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -133.06479 70 -134.03627 100 -149.05981 440 -151.07544 60 -175.07567 90 -219.06583 1000 -220.06941 120 -232.07404 70 -233.08185 70 -245.08197 60 -369.13437 500 -370.13788 110 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 369.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O6 -Ontology: 6-prenylated flavanones -INCHIKEY: GWVGVAPNTKLROZ-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 215.0221779 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF008993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -65.00195 80 -108.02045 60 -133.0648 400 -134.03627 680 -135.04424 120 -149.05983 770 -150.06317 70 -151.07544 210 -161.02356 100 -175.00287 70 -175.07567 210 -176.01082 160 -191.07097 60 -219.06584 1000 -220.06943 120 -232.07401 120 -233.08185 90 -245.08197 60 -369.13446 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 369.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O6 -Ontology: 6-prenylated flavanones -INCHIKEY: GWVGVAPNTKLROZ-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 215.0221779 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF008994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02267 80 -65.00195 300 -108.02048 90 -109.06469 140 -133.02849 60 -133.06477 390 -134.03624 1000 -135.04428 400 -149.0235 60 -149.05992 100 -151.07553 100 -161.02356 220 -163.00282 50 -175.00296 80 -176.01083 130 -219.06589 60 - -NAME: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid -PRECURSORMZ: 413.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O10 -Ontology: Terpene glycosides -INCHIKEY: VJVGTGQETNCOEX-LQDZTQBFSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC2=CC(=C(O)C=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01248 380 -61.987 70 -63.96107 270 -64.9689 60 -71.0125 90 -78.95775 80 -78.9846 720 -79.95603 210 -80.96387 570 -80.98042 70 -85.02818 60 -94.97956 460 -96.95885 230 -110.95684 100 -110.97453 250 -112.93608 160 -126.95181 490 -128.94759 120 -143.90041 50 -151.07544 80 -162.83815 70 -164.08336 540 -165.09126 1000 -166.09454 90 -179.0706 150 -181.08646 250 -182.08968 70 -195.04808 90 -197.06355 70 -211.04311 70 -211.07944 50 -248.07996 220 -248.58168 60 - -NAME: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid -PRECURSORMZ: 413.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O10 -Ontology: Terpene glycosides -INCHIKEY: VJVGTGQETNCOEX-LQDZTQBFSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC2=CC(=C(O)C=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01248 430 -61.987 80 -63.96108 490 -64.96892 80 -71.0125 100 -78.95774 100 -78.98459 680 -79.95603 420 -80.96387 790 -80.98041 60 -85.02819 70 -94.97957 530 -96.95885 440 -110.95683 110 -110.97453 240 -112.93609 180 -126.95182 510 -128.94759 130 -149.0598 70 -151.07547 90 -162.83818 70 -164.08337 730 -165.09128 1000 -166.09456 90 -179.07056 150 -180.07895 80 -181.08656 240 -182.08974 70 -184.00102 120 -195.04808 120 -197.06364 80 -211.04317 50 -248.07999 120 - -NAME: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxy-5-methyl-2-propan-2-ylphenoxy)oxan-2-yl]methoxy]propanoic acid -PRECURSORMZ: 413.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O10 -Ontology: Terpene glycosides -INCHIKEY: VJVGTGQETNCOEX-LQDZTQBFSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC2=CC(=C(O)C=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01248 380 -61.987 90 -63.96109 870 -64.96891 50 -65.95691 70 -71.01252 90 -78.95776 150 -78.9846 420 -79.95604 990 -80.96387 1000 -81.95184 60 -82.95969 60 -85.02818 60 -94.97958 550 -96.95885 600 -110.95684 120 -110.97453 180 -112.9361 140 -122.0362 270 -126.95181 300 -128.94756 80 -134.03625 60 -134.91824 70 -135.04414 70 -138.03122 110 -149.0598 470 -150.06834 70 -151.07562 100 -163.07556 60 -164.08339 940 -165.0916 470 -179.07066 90 -180.07881 70 -181.08694 80 -184.00099 200 -195.04794 80 -196.056 50 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: OXHVZEZYYQQCRJ-ZLNFVOGTSA-N -SMILES: OC1=CC=C(C=C1OC)CC2(O)COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 248.7518866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -122.03616 110 -146.03629 100 -161.05983 120 -164.047 120 -179.07054 1000 -180.04201 90 -180.07399 90 -191.07079 410 -195.06572 410 -327.12393 100 -375.14502 90 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: OXHVZEZYYQQCRJ-ZLNFVOGTSA-N -SMILES: OC1=CC=C(C=C1OC)CC2(O)COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 248.7518866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 60 -122.03618 440 -146.03627 800 -147.0394 60 -161.05986 460 -164.04698 680 -165.05592 100 -175.03915 80 -176.04716 290 -179.07056 1000 -180.04201 490 -180.07382 90 -190.06288 90 -191.07077 590 -192.07402 60 -195.06566 340 -207.06581 90 -312.10043 60 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(3R,4S)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: OXHVZEZYYQQCRJ-ZLNFVOGTSA-N -SMILES: OC1=CC=C(C=C1OC)CC2(O)COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 248.7518866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -109.02829 70 -121.02835 220 -122.03619 200 -135.04401 60 -145.02843 50 -146.03629 1000 -147.03941 50 -147.04507 100 -150.03123 80 -161.05988 90 -163.03914 50 -164.04701 530 -175.03929 250 -176.0473 360 -180.04201 280 - -NAME: [2-[2-(2-methylpropanoyloxy)propan-2-yl]-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Psoralens -INCHIKEY: TZCDAGMXXYRIKO-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C(OC(=O)C(C)C)C3=CC2C=C1)C(OC(=O)C(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01247 510 -61.98699 60 -78.96685 70 -78.9846 80 -79.95602 270 -80.96385 930 -94.97956 1000 -96.9588 140 -110.95681 200 -110.97453 110 -112.93604 140 -126.95178 520 -133.06477 70 -139.03902 250 -147.04417 90 -156.90842 80 -160.0759 60 -161.05991 190 -162.8382 50 -164.8353 70 -165.01843 670 -172.93976 60 -177.05493 80 -186.95557 580 -187.11211 80 -188.95146 50 -189.88853 80 -202.08676 310 -212.87854 70 -235.09732 100 -237.11302 190 -250.91789 80 -261.07678 50 -265.14807 80 -327.08734 50 -399.1452 60 -400.1485 60 -401.12506 80 -403.19525 90 - -NAME: [2-[2-(2-methylpropanoyloxy)propan-2-yl]-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Psoralens -INCHIKEY: TZCDAGMXXYRIKO-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C(OC(=O)C(C)C)C3=CC2C=C1)C(OC(=O)C(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 420 -61.98699 60 -65.00188 50 -78.96685 60 -78.9846 70 -79.95603 400 -80.96384 1000 -94.97955 840 -96.95879 170 -110.95681 160 -110.97452 80 -112.93603 140 -124.0154 70 -126.95177 390 -133.06476 210 -139.039 160 -147.04413 120 -149.0598 80 -160.07581 150 -161.05986 170 -165.01839 480 -165.98993 60 -177.05496 70 -186.95558 190 -187.11218 50 -202.0867 140 -237.11298 50 -265.14795 50 - -NAME: [2-[2-(2-methylpropanoyloxy)propan-2-yl]-7-oxo-2,3-dihydrofuro[3,2-g]chromen-3-yl] 2-methylpropanoate -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Psoralens -INCHIKEY: TZCDAGMXXYRIKO-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C(OC(=O)C(C)C)C3=CC2C=C1)C(OC(=O)C(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01249 370 -61.98699 70 -63.96107 100 -65.00191 190 -78.96686 60 -78.9846 80 -79.95604 960 -80.96385 1000 -94.97956 840 -96.95882 260 -97.02823 90 -109.99974 60 -110.95683 100 -110.97453 60 -112.93609 100 -119.04906 170 -124.01543 160 -126.95181 220 -133.06479 570 -134.91811 90 -139.03902 60 -143.04919 50 -147.04414 140 -149.0598 110 -160.07581 110 -165.01842 110 -289.05423 70 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 339.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O6 -Ontology: Menthane monoterpenoids -INCHIKEY: MPXXSICHRNCHHK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)CC)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 140 -61.98698 80 -115.07523 330 -179.10687 50 -255.23288 160 -256.2363 80 -339.19995 1000 -339.32687 60 -340.20309 200 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 339.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O6 -Ontology: Menthane monoterpenoids -INCHIKEY: MPXXSICHRNCHHK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)CC)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 190 -61.98698 110 -115.07523 380 -183.01141 220 -197.02725 50 -255.23282 110 -256.23627 60 -339.19983 1000 -340.20312 200 - -NAME: [5-acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 339.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O6 -Ontology: Menthane monoterpenoids -INCHIKEY: MPXXSICHRNCHHK-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)C(OC(=O)CC(C)CC)C1C(C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 210 -61.98699 140 -79.95597 60 -94.97958 50 -96.95887 70 -115.07526 180 -183.01132 1000 -184.01495 50 -197.02721 330 -339.20013 80 - -NAME: 7-methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one -PRECURSORMZ: 293.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: PCSZTTAMZGNQNB-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 179.8394871 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 330 -61.98698 190 -71.0125 80 -80.96384 80 -94.97955 80 -96.95879 430 -175.03922 330 -189.01857 230 -191.0343 150 -203.03439 340 -220.14638 80 -221.15428 200 -236.10515 170 -293.1792 1000 -294.18277 160 -295.08218 160 - -NAME: 7-methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one -PRECURSORMZ: 293.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: PCSZTTAMZGNQNB-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 179.8394871 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 300 -61.98698 170 -71.01248 60 -79.956 80 -80.96384 80 -94.97957 90 -96.95881 1000 -161.02345 120 -175.03917 350 -189.01868 120 -191.03432 160 -203.03439 140 -220.14658 100 -221.1545 170 -236.10536 70 -293.17941 390 -294.18268 60 - -NAME: 7-methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one -PRECURSORMZ: 293.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: PCSZTTAMZGNQNB-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: 179.8394871 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 190 -61.98698 120 -79.95601 150 -80.96385 60 -94.97957 60 -96.9588 1000 -147.04414 80 -161.0235 140 -175.03918 130 -220.14656 70 -221.15456 80 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: WWVATHTYIDDAQF-DERWZFJFSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O -RETENTIONTIME: -CCS: 198.4731593 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 910 -71.01249 630 -73.02816 110 -85.02815 80 -89.0231 730 -95.01255 70 -99.00748 1000 -101.02316 380 -113.0232 500 -119.03378 220 -119.04905 260 -131.03381 100 -149.04451 110 -161.04463 110 -191.05544 230 -299.11368 50 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: WWVATHTYIDDAQF-DERWZFJFSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O -RETENTIONTIME: -CCS: 198.4731593 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 1000 -71.01249 600 -73.02815 200 -85.02816 120 -89.0231 380 -95.01254 70 -99.00748 690 -101.02316 240 -113.02321 320 -119.03378 70 -119.04906 260 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol -PRECURSORMZ: 431.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: WWVATHTYIDDAQF-DERWZFJFSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O -RETENTIONTIME: -CCS: 198.4731593 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 1000 -71.01249 480 -73.02816 200 -85.02816 170 -89.0231 70 -95.01257 50 -99.00748 220 -101.02317 60 -113.02319 70 -119.04906 250 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -309.07697 50 -337.0719 1000 -338.0751 190 -349.07175 90 -367.08224 830 -368.08548 170 -379.08215 70 -397.09247 70 -409.09302 110 -427.1033 140 -457.11392 210 -487.12448 150 -547.14612 150 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -280.07391 130 -281.08173 340 -282.08533 60 -295.0611 100 -307.06125 90 -308.0687 100 -309.07666 310 -310.08005 50 -321.07681 90 -337.07169 1000 -338.07535 190 -349.07169 210 -367.08209 740 -368.0856 150 -379.08234 80 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -71.01246 60 -79.0176 60 -119.04903 180 -121.02831 60 -135.04405 120 -145.02838 180 -149.02338 60 -161.02348 90 -163.03912 100 -175.03918 80 -189.01863 60 -203.03435 70 -208.08891 80 -235.07616 60 -237.09203 70 -251.07126 90 -252.07912 130 -265.05069 50 -267.06635 200 -279.06619 360 -280.07355 240 -281.08185 1000 -282.0853 160 -291.06644 110 -293.08203 150 -307.06131 100 -309.07672 120 -312.06403 60 -321.07687 90 -337.07169 60 - -NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-FFZVSTMVSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -384.2178 170 -398.19727 60 -410.23373 70 -426.26474 60 -452.24435 630 -453.24774 170 -470.21906 80 -470.25412 1000 -471.25751 280 -514.24451 240 -515.24805 70 - -NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-FFZVSTMVSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -175.0267 90 -176.03468 70 -205.07385 50 -217.07401 120 -219.08961 80 -231.05331 130 -245.06906 210 -249.06398 80 -382.20227 80 -384.2179 570 -385.22211 130 -398.19733 180 -410.23367 110 -426.26495 120 -452.24432 1000 -453.24771 280 -470.25412 440 -471.25754 130 - -NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.24462890625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-FFZVSTMVSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: 224.8575656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01247 90 -96.95881 80 -119.03645 80 -134.02367 70 -135.04405 70 -146.02361 210 -147.03162 100 -148.03934 310 -162.01868 420 -163.02673 60 -174.01874 620 -174.05522 100 -175.02678 1000 -176.03474 950 -177.04298 260 -189.04253 130 -190.05032 260 -191.02173 210 -203.0583 110 -204.06616 170 -205.07393 60 -216.06606 70 -217.07408 220 -219.08965 120 -231.05344 190 -243.05345 200 -244.06126 150 -245.06921 410 -382.20242 110 -384.21814 210 -398.19733 140 -452.24365 110 - -NAME: 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 385.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: VIHRKOVEWCGJQP-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03321 140 -69.03323 110 -95.08532 150 -97.06458 50 -111.08029 90 -157.12244 500 -183.10188 230 -201.11264 1000 -202.11603 100 - -NAME: 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 385.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: VIHRKOVEWCGJQP-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.0332 1000 -69.03324 420 -73.02815 70 -87.04379 70 -95.08535 280 -97.06462 320 -111.08035 510 -121.10107 110 -157.12242 720 -158.1259 60 -183.10197 170 -201.11261 670 -202.11613 60 -214.15643 80 - -NAME: 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 385.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: VIHRKOVEWCGJQP-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.0332 1000 -69.03323 160 -97.06462 200 -111.08031 160 - -NAME: 4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Cyclohexenones -INCHIKEY: MMMVWBXLRFTTSV-UHFFFAOYSA-N -SMILES: O=C1C=C(C)C(O)(CO)C2(C)CC(O)CC(C)(C)C12 -RETENTIONTIME: -CCS: 166.2382959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95605 60 -80.96388 50 -220.11021 240 -222.12599 100 -235.13388 110 -237.14958 1000 -238.15297 150 - -NAME: 4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Cyclohexenones -INCHIKEY: MMMVWBXLRFTTSV-UHFFFAOYSA-N -SMILES: O=C1C=C(C)C(O)(CO)C2(C)CC(O)CC(C)(C)C12 -RETENTIONTIME: -CCS: 166.2382959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -79.95605 180 -80.96388 110 -96.95885 60 -153.09114 50 -204.11516 130 -206.09428 80 -219.13878 130 -220.11021 1000 -221.11378 150 -222.12596 500 -223.12921 60 -235.13388 100 -237.14958 900 -238.153 140 - -NAME: 4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one -PRECURSORMZ: 267.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O4 -Ontology: Cyclohexenones -INCHIKEY: MMMVWBXLRFTTSV-UHFFFAOYSA-N -SMILES: O=C1C=C(C)C(O)(CO)C2(C)CC(O)CC(C)(C)C12 -RETENTIONTIME: -CCS: 166.2382959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95605 260 -80.96387 110 -96.95888 80 -122.03622 190 -137.05983 70 -188.08366 100 -203.1073 60 -204.11526 60 -206.09441 250 -220.11023 1000 -221.11336 140 -222.12596 390 -223.12924 60 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: DJDISCKFJXDADJ-COUYJTLKSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 214.952809 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 210 -71.01252 280 -73.02818 140 -83.01255 50 -85.02823 130 -89.02315 70 -99.00754 60 -101.02322 370 -113.02328 180 -161.04463 70 -165.09122 910 -166.09457 90 -327.1452 1000 -328.14856 160 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: DJDISCKFJXDADJ-COUYJTLKSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 214.952809 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 370 -71.01251 340 -73.02818 150 -83.01254 90 -85.02826 200 -89.02316 50 -99.00754 60 -101.02321 360 -113.02326 150 -165.09122 1000 -166.09456 90 -327.14523 70 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: DJDISCKFJXDADJ-COUYJTLKSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 214.952809 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01758 130 -57.03323 80 -59.0125 660 -71.01253 390 -73.0282 120 -83.01258 100 -85.02821 220 -99.00755 50 -101.0232 120 -106.04124 120 -121.06481 50 -165.09128 1000 -166.09459 90 - -NAME: 2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: KFFCKOBAHMGTMW-NXTKOJRFSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 219.1967354 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01252 50 -356.12659 1000 -357.13019 200 -371.15015 480 -372.15356 100 - -NAME: 2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: KFFCKOBAHMGTMW-NXTKOJRFSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 219.1967354 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02835 330 -356.12659 1000 -357.13019 200 - -NAME: 2-[4-[(3R,3aR,6S,6aR)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 533.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O11 -Ontology: Lignan glycosides -INCHIKEY: KFFCKOBAHMGTMW-NXTKOJRFSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: 219.1967354 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03336 130 -121.02833 1000 -122.03167 60 -135.04405 60 -136.01549 60 - -NAME: [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 361.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O7 -Ontology: Germacranolides and derivatives -INCHIKEY: HQPSNGXRJBMMAL-JVWKVRNCSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(=C)C)C1O)CO -RETENTIONTIME: -CCS: 187.3690244 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 110 -78.98463 80 -80.96388 70 -85.02819 1000 -94.97959 70 -95.04896 90 -110.95684 80 -110.97454 70 -183.08087 80 -185.09656 50 -201.09149 60 - -NAME: [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 361.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O7 -Ontology: Germacranolides and derivatives -INCHIKEY: HQPSNGXRJBMMAL-JVWKVRNCSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(=C)C)C1O)CO -RETENTIONTIME: -CCS: 187.3690244 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 120 -78.98462 80 -79.95605 60 -80.96388 110 -85.0282 1000 -94.9796 80 -95.04897 100 -96.95884 50 -110.95685 90 -110.97455 70 -183.08089 60 - -NAME: [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 361.1292724609375 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O7 -Ontology: Germacranolides and derivatives -INCHIKEY: HQPSNGXRJBMMAL-JVWKVRNCSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(=C)C)C1O)CO -RETENTIONTIME: -CCS: 187.3690244 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 200 -61.987 70 -63.9611 140 -78.98462 110 -79.95605 240 -80.96388 240 -85.0282 1000 -93.03331 110 -94.97959 170 -95.04895 80 -96.95883 110 -110.95685 140 -110.97456 100 -119.04909 50 - -NAME: 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid -PRECURSORMZ: 331.0459289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O8 -Ontology: Benzophenones -INCHIKEY: QPQRGIHXJVTGCW-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -163.00279 290 -167.03415 1000 -168.03752 80 -193.01357 180 -269.04568 310 -287.05615 60 - -NAME: 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid -PRECURSORMZ: 331.0459289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O8 -Ontology: Benzophenones -INCHIKEY: QPQRGIHXJVTGCW-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -163.00281 220 -167.03418 1000 -168.03754 80 -177.99004 60 -193.01358 130 -269.04572 190 - -NAME: 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid -PRECURSORMZ: 331.0459289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O8 -Ontology: Benzophenones -INCHIKEY: QPQRGIHXJVTGCW-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -91.01766 540 -93.03332 220 -108.02047 330 -119.01271 130 -123.04403 110 -125.02329 140 -133.99983 90 -163.00284 130 -167.03407 1000 -168.03741 80 -177.98999 130 -210.0318 150 - -NAME: 15'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7'-hydroxy-8',12'-dimethyl-6'-oxaspiro[oxolane-3,5'-pentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadecane]-5-one -PRECURSORMZ: 873.4125366210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O19 -Ontology: Oligosaccharides -INCHIKEY: NJYMCMBDFMRROK-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(O)C4(C)CCC5C6(C)CCC(OC7OC(C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC)C7O)CC6CCC53CCC24)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -69.03323 100 -71.01251 1000 -73.02814 260 -83.01255 90 -85.02822 290 -87.00748 60 -89.02315 440 -95.01261 250 -97.02824 70 -99.00754 100 -101.02316 940 -113.02318 830 -119.03381 180 -125.02328 150 -127.03895 90 -131.03386 60 -143.03389 100 -159.02898 60 -161.04466 280 -179.05536 50 -221.06625 90 -245.06662 60 -505.2811 210 -506.28433 60 - -NAME: 15'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7'-hydroxy-8',12'-dimethyl-6'-oxaspiro[oxolane-3,5'-pentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadecane]-5-one -PRECURSORMZ: 873.4125366210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O19 -Ontology: Oligosaccharides -INCHIKEY: NJYMCMBDFMRROK-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(O)C4(C)CCC5C6(C)CCC(OC7OC(C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC)C7O)CC6CCC53CCC24)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -69.03322 80 -71.01251 1000 -73.02815 280 -83.01255 110 -85.02824 410 -87.00746 60 -89.02314 250 -95.01261 340 -97.02822 70 -99.00752 90 -101.02316 620 -113.02319 450 -119.03383 70 -125.02328 90 -127.03892 80 -161.04466 80 - -NAME: 15'-[(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7'-hydroxy-8',12'-dimethyl-6'-oxaspiro[oxolane-3,5'-pentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadecane]-5-one -PRECURSORMZ: 873.4125366210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O19 -Ontology: Oligosaccharides -INCHIKEY: NJYMCMBDFMRROK-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(O)C4(C)CCC5C6(C)CCC(OC7OC(C)C(OC8OC(CO)C(OC9OC(CO)C(O)C(O)C9O)C(O)C8O)C(OC)C7O)CC6CCC53CCC24)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -69.03323 90 -71.01251 1000 -73.02815 250 -83.01254 120 -85.02824 500 -87.00747 70 -95.0126 270 -97.02825 80 -99.00753 70 -101.02318 220 -113.02319 110 - -NAME: 3-hydroxy-2-octylpentanedioic acid -PRECURSORMZ: 259.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H24O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: ROYIOVVKJBERGN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -87.00747 160 -155.14322 210 -171.1382 200 -197.1541 1000 -198.15738 120 - -NAME: 3-hydroxy-2-octylpentanedioic acid -PRECURSORMZ: 259.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H24O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: ROYIOVVKJBERGN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 50 -87.00748 320 -155.14313 610 -156.14648 60 -171.1382 420 -197.1541 1000 -198.15755 130 - -NAME: 3-hydroxy-2-octylpentanedioic acid -PRECURSORMZ: 259.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H24O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: ROYIOVVKJBERGN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01252 150 -87.00748 550 -153.1275 180 -155.14316 1000 -156.14651 120 -171.13824 290 -197.15407 110 - -NAME: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: GGIDHIBVLYVTAU-QGPLIYBISA-N -SMILES: OC1COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 216.1698639 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 1000 -71.0125 910 -73.02816 110 -81.03325 50 -85.02818 90 -89.02311 700 -97.02824 150 -99.00749 150 -101.02318 160 -113.02322 100 -115.03888 80 -125.02325 390 -143.03395 50 -153.0183 70 -168.04193 380 -183.06549 110 -233.06653 140 - -NAME: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: GGIDHIBVLYVTAU-QGPLIYBISA-N -SMILES: OC1COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 216.1698639 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01247 1000 -69.03323 80 -71.0125 860 -73.02816 130 -83.01256 60 -85.02818 110 -89.02312 330 -97.02824 140 -99.00751 110 -101.02319 110 -113.02322 50 -115.03885 80 -125.0232 250 -153.01826 310 -168.04195 470 - -NAME: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: GGIDHIBVLYVTAU-QGPLIYBISA-N -SMILES: OC1COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 216.1698639 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 740 -69.03324 100 -71.0125 510 -73.02817 90 -85.02818 70 -97.02822 90 -109.99973 70 -125.02325 120 -137.99471 60 -153.01831 1000 -154.02167 70 -168.04195 130 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 400 -71.01249 70 -269.04572 50 -282.05328 60 -293.04565 1000 -294.04932 170 -311.05618 160 -323.05609 130 -341.06674 140 -353.06696 110 -413.08807 180 -457.11426 70 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 450 -71.01249 70 -85.02818 50 -269.04565 90 -281.04568 60 -282.05331 130 -283.0607 80 -293.04572 1000 -294.04935 170 -311.05621 160 -323.05609 120 -341.06683 80 -353.06711 60 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 1000 -71.0125 150 -73.02812 60 -85.02819 120 -117.03339 410 -131.01274 200 -161.02345 90 -173.02357 140 -175.00282 560 -269.04565 150 -281.04562 260 -282.05273 150 -283.06122 310 -293.04572 830 -294.0495 140 -295.06155 140 - -NAME: (1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-KIIHVYTKSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -79.95602 160 -80.96385 350 -94.97958 100 -96.95882 130 -110.97456 130 -112.93608 110 -126.95178 1000 -128.94754 50 -140.96745 90 -143.90041 50 -156.90834 70 -158.92403 110 -172.93979 170 -184.91891 80 -228.8735 60 -260.86362 60 -292.83588 50 - -NAME: (1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-KIIHVYTKSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.96108 60 -79.95602 340 -80.96386 590 -94.97959 130 -96.95885 210 -110.97456 130 -112.93609 110 -118.94089 90 -126.9518 1000 -134.91815 80 -140.96744 90 -156.90834 60 -158.92403 100 -172.9399 130 - -NAME: (1R,3aR,5aR,5bR,9S,11aR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol -PRECURSORMZ: 425.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C30H50O -Ontology: Triterpenoids -INCHIKEY: MQYXUWHLBZFQQO-KIIHVYTKSA-N -SMILES: OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C -RETENTIONTIME: -CCS: 211.5261102 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.96108 100 -76.95119 60 -79.95602 990 -80.96384 1000 -94.97958 160 -95.91548 70 -96.95883 270 -102.94589 90 -110.97456 70 -112.93609 90 -118.94089 170 -126.95178 570 -134.91815 140 -140.96745 60 - -NAME: (1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: MHVJRKBZMUDEEV-WANGQUDJSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(C=C)(C)CC3)CCC12 -RETENTIONTIME: -CCS: 183.0328958 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21725 1000 -302.22049 220 - -NAME: (1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: MHVJRKBZMUDEEV-WANGQUDJSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(C=C)(C)CC3)CCC12 -RETENTIONTIME: -CCS: 183.0328958 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21732 1000 -302.22052 220 - -NAME: (1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: MHVJRKBZMUDEEV-WANGQUDJSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(C=C)(C)CC3)CCC12 -RETENTIONTIME: -CCS: 183.0328958 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95601 130 -80.96382 50 -220.20181 300 -301.21732 1000 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 927.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O18 -Ontology: Triterpenoids -INCHIKEY: YLGANLNQTUGMCH-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)C(O)C4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: 293.776293 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01247 60 -101.02316 90 -131.0338 130 -573.37994 80 -585.38007 120 -603.39062 1000 -604.39398 330 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 927.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O18 -Ontology: Triterpenoids -INCHIKEY: YLGANLNQTUGMCH-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)C(O)C4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: 293.776293 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.01248 510 -73.02814 130 -83.0125 100 -85.02818 330 -85.99963 80 -89.02311 210 -101.02316 720 -113.02322 140 -125.02327 70 -131.03381 560 -453.33795 60 -543.36969 80 -557.38586 180 -558.38916 50 -573.37988 240 -574.38312 70 -585.38013 980 -586.38379 310 -603.39075 1000 -604.39404 340 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 1-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 927.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O18 -Ontology: Triterpenoids -INCHIKEY: YLGANLNQTUGMCH-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)C(O)C4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: 293.776293 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01249 1000 -72.99171 60 -73.02814 170 -79.95602 180 -80.96387 140 -83.0125 180 -85.02819 380 -85.99964 200 -87.00743 70 -89.02309 90 -94.97955 50 -101.02317 420 -425.34296 120 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Phthalides -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -191.03435 70 -192.04233 80 -329.13956 80 -361.16565 1000 -362.16922 210 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Phthalides -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -110.95677 90 -148.05196 80 -149.05994 60 -160.052 90 -173.05992 80 -179.03441 60 -187.07574 80 -188.08394 70 -191.03435 460 -192.04237 470 -203.03439 270 -204.04274 80 -231.06607 80 -232.07391 60 -245.08188 100 -287.12885 60 -317.17599 70 -329.13953 140 -361.16602 1000 -362.16946 210 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Phthalides -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01758 80 -110.95678 250 -119.04908 60 -135.04416 90 -135.08049 50 -147.04419 80 -149.05984 160 -160.05209 130 -161.05986 100 -163.03923 60 -173.05998 580 -177.01849 120 -177.0549 60 -187.07571 600 -191.03435 830 -192.04166 60 -201.09149 210 -203.03439 1000 -204.03807 100 -231.06619 210 -245.08191 270 - -NAME: [(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate -PRECURSORMZ: 473.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O9 -Ontology: Guaianolides and derivatives -INCHIKEY: VUJFFBGJRUFEKJ-OVPBRRTDSA-N -SMILES: O=C(OCC(=CCO)C(=O)OC1CC(=C)C2CC(=O)C(C)C2C3OC(=O)C(=C)C13)C(=CCO)C -RETENTIONTIME: -CCS: 223.6484716 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -69.03324 190 -78.98459 50 -85.02817 130 -94.97959 110 -97.02826 290 -113.02325 200 -115.03886 1000 - -NAME: [(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate -PRECURSORMZ: 473.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O9 -Ontology: Guaianolides and derivatives -INCHIKEY: VUJFFBGJRUFEKJ-OVPBRRTDSA-N -SMILES: O=C(OCC(=CCO)C(=O)OC1CC(=C)C2CC(=O)C(C)C2C3OC(=O)C(=C)C13)C(=CCO)C -RETENTIONTIME: -CCS: 223.6484716 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -69.03323 410 -71.04887 100 -78.9846 160 -79.95604 50 -80.96385 80 -85.02818 300 -94.97958 250 -96.9588 60 -97.02825 550 -113.02323 150 -115.03887 1000 -126.95181 80 -213.39104 60 - -NAME: [(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate -PRECURSORMZ: 473.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O9 -Ontology: Guaianolides and derivatives -INCHIKEY: VUJFFBGJRUFEKJ-OVPBRRTDSA-N -SMILES: O=C(OCC(=CCO)C(=O)OC1CC(=C)C2CC(=O)C(C)C2C3OC(=O)C(=C)C13)C(=CCO)C -RETENTIONTIME: -CCS: 223.6484716 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 60 -63.96108 320 -67.01759 50 -69.03323 1000 -71.04887 120 -78.9846 620 -79.95602 690 -80.96385 450 -85.02818 670 -94.97957 890 -96.95878 230 -97.02825 830 -113.02322 50 -115.03888 550 -126.95187 140 -134.91817 50 -160.84103 80 -205.15944 50 -220.27065 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids -INCHIKEY: FMWJHXDPCQWVEJ-JVLSTEMRSA-N -SMILES: O=C(O)C(=C)C1CC=C2CCCC(C)C2(C)C1 -RETENTIONTIME: -CCS: 160.4415431 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.1545 1000 -234.15784 150 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids -INCHIKEY: FMWJHXDPCQWVEJ-JVLSTEMRSA-N -SMILES: O=C(O)C(=C)C1CC=C2CCCC(C)C2(C)C1 -RETENTIONTIME: -CCS: 160.4415431 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.15453 1000 -234.15788 150 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 233.15469360351557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids -INCHIKEY: FMWJHXDPCQWVEJ-JVLSTEMRSA-N -SMILES: O=C(O)C(=C)C1CC=C2CCCC(C)C2(C)C1 -RETENTIONTIME: -CCS: 160.4415431 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009354; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.0125 290 -220.16107 480 -220.16876 280 -233.1544 1000 - -NAME: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: LMODNMXJBXUOQF-NFSBWDCGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(O)(C=C)C -RETENTIONTIME: -CCS: 189.2695341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -319.22797 1000 -320.23145 210 - -NAME: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: LMODNMXJBXUOQF-NFSBWDCGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(O)(C=C)C -RETENTIONTIME: -CCS: 189.2695341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -319.22784 1000 -320.23117 210 - -NAME: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: LMODNMXJBXUOQF-NFSBWDCGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(O)(C=C)C -RETENTIONTIME: -CCS: 189.2695341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 70 -51.38308 50 -51.62532 50 -60.35433 60 -60.88992 60 -61.26798 50 -61.86284 60 -63.29293 50 -64.11893 50 -66.16206 60 -70.8962 50 -72.33102 50 -72.40474 50 -72.62558 50 -73.57728 60 -73.77592 50 -74.78097 60 -75.99806 50 -80.5931 60 -86.06079 50 -88.49943 60 -98.86945 50 -99.49368 50 -101.89739 60 -102.14118 60 -103.19782 70 -105.57182 50 -105.97379 50 -111.25763 60 -112.18312 50 -115.55388 60 -119.08109 60 -119.08518 60 -119.84211 50 -121.41498 50 -125.26114 50 -125.73441 50 -132.53853 60 -136.677 50 -137.20557 50 -151.30138 60 -152.31415 50 -164.47363 60 -168.44234 50 -172.15546 50 -173.95271 50 -180.32706 50 -186.90077 50 -192.25755 60 -195.6918 50 -200.40491 50 -203.67963 60 -205.49588 50 -212.48558 50 -215.91319 50 -220.17471 1000 -220.19354 70 -236.77321 50 -250.78395 80 -251.08601 70 -252.93289 50 -273.1521 60 -275.9996 60 -285.16064 60 -293.95898 50 -295.3584 50 -316.23422 60 -318.87195 60 -321.47607 50 -330.23581 50 -337.64993 60 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: Catechols -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -221.00882 1000 -222.01222 100 -247.02466 160 -264.02768 760 -265.03113 90 -279.05115 130 -379.11899 60 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: Catechols -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.0155 60 -149.02339 110 -221.00882 1000 -222.01224 100 -264.02768 90 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1554870605469 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: Catechols -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.01558 80 -149.02338 1000 -150.02673 80 -221.00882 320 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: RARUJUZFKGDIOM-RAEVTNRLSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -111.01879 1000 -122.03616 100 -137.05969 300 -181.04985 100 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: RARUJUZFKGDIOM-RAEVTNRLSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.01879 1000 -122.03616 230 -137.05969 220 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.1095886230469 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: RARUJUZFKGDIOM-RAEVTNRLSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.01879 1000 -122.03616 480 -137.05975 50 - -NAME: 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one -PRECURSORMZ: 381.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O7 -Ontology: Psoralens -INCHIKEY: CISFAPDYRQPRCZ-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OCC3OC3(C)CC4OC(=O)C(=C4)C)C=5OC=CC5C=C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98701 60 -201.01869 1000 -202.02209 110 - -NAME: 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one -PRECURSORMZ: 381.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O7 -Ontology: Psoralens -INCHIKEY: CISFAPDYRQPRCZ-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OCC3OC3(C)CC4OC(=O)C(=C4)C)C=5OC=CC5C=C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98701 70 -96.95882 60 -157.02858 50 -173.02362 130 -201.01868 1000 -202.02213 100 -325.1842 60 - -NAME: 9-[[3-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)methyl]oxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one -PRECURSORMZ: 381.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O7 -Ontology: Psoralens -INCHIKEY: CISFAPDYRQPRCZ-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OCC3OC3(C)CC4OC(=O)C(=C4)C)C=5OC=CC5C=C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01249 140 -61.98701 250 -63.96111 80 -65.00193 70 -79.95604 80 -96.95882 270 -105.03338 100 -117.03342 320 -119.04912 70 -121.02837 50 -129.03348 60 -133.02844 70 -135.04405 80 -145.02849 400 -147.04413 110 -157.02856 250 -161.02348 80 -163.03915 60 -173.02361 1000 -174.0266 90 -183.01144 90 -197.02715 150 -201.01877 830 -202.02223 90 -253.09038 70 - -NAME: PLATYPHYLLENONE -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: GIKJADRKBZHVCY-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 200.1874831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.04894 1000 -189.09149 480 -190.09488 60 - -NAME: PLATYPHYLLENONE -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: GIKJADRKBZHVCY-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 200.1874831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -83.04892 1000 -189.09142 70 - -NAME: PLATYPHYLLENONE -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: GIKJADRKBZHVCY-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 200.1874831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -83.0489 1000 - -NAME: rutamarin -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Psoralens -INCHIKEY: AWMHMGFGCLBSAY-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1C(C=C)(C)C)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 192.3426469 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01234 1000 -61.98686 70 -280.10995 150 -295.13333 680 -296.13678 130 -297.15268 110 -353.21609 70 -353.34183 60 - -NAME: rutamarin -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Psoralens -INCHIKEY: AWMHMGFGCLBSAY-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1C(C=C)(C)C)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 192.3426469 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01235 1000 -61.98685 80 -96.95863 110 -279.10202 250 -280.10971 310 -281.11313 50 -295.13333 280 -296.13687 60 -297.15253 110 -353.2179 60 - -NAME: rutamarin -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Psoralens -INCHIKEY: AWMHMGFGCLBSAY-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1C(C=C)(C)C)C(OC(=O)C)(C)C -RETENTIONTIME: -CCS: 192.3426469 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01235 1000 -61.98687 120 -79.95587 70 -96.95863 150 -183.01096 180 -197.02676 50 -264.0787 190 -279.10205 360 -280.10623 80 - -NAME: (2S,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: XZXBGGYJQALVAW-VSUHMYSYSA-N -SMILES: OC1CC(=C)C2CC(CCC2(C)C1)C(O)(C)C -RETENTIONTIME: -CCS: 165.1738281 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95605 120 -80.96386 700 -110.95682 1000 -112.93604 130 -112.9526 60 -156.90839 70 - -NAME: (2S,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: XZXBGGYJQALVAW-VSUHMYSYSA-N -SMILES: OC1CC(=C)C2CC(CCC2(C)C1)C(O)(C)C -RETENTIONTIME: -CCS: 165.1738281 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95605 140 -80.96386 500 -110.95682 1000 -112.93604 110 -112.95259 60 - -NAME: (2S,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol -PRECURSORMZ: 237.1859893798828 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: XZXBGGYJQALVAW-VSUHMYSYSA-N -SMILES: OC1CC(=C)C2CC(CCC2(C)C1)C(O)(C)C -RETENTIONTIME: -CCS: 165.1738281 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95604 200 -80.96385 340 -95.93327 140 -110.95682 1000 -112.93604 80 -112.95258 60 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Saccharolipids -INCHIKEY: MYWZGSROPRXVPM-AUMMCNCRSA-N -SMILES: O=C(OC1OC(COC(=O)C(=C)C(O)CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.02849 400 -147.04408 1000 -148.04744 80 -161.05988 70 -163.03915 160 -205.05006 80 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Saccharolipids -INCHIKEY: MYWZGSROPRXVPM-AUMMCNCRSA-N -SMILES: O=C(OC1OC(COC(=O)C(=C)C(O)CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 90 -71.01252 90 -103.0541 100 -117.03341 70 -119.0491 180 -145.02846 720 -147.04408 1000 -148.04741 80 -161.05988 170 -163.03914 190 -205.05009 60 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methyl 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 423.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: Saccharolipids -INCHIKEY: MYWZGSROPRXVPM-AUMMCNCRSA-N -SMILES: O=C(OC1OC(COC(=O)C(=C)C(O)CO)C(O)C(O)C1O)C=CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 220 -71.01253 150 -85.02821 70 -103.0541 130 -117.03341 840 -118.03685 50 -119.04909 410 -133.0648 130 -145.02849 1000 -146.03175 60 -147.04413 300 -161.05989 120 -163.03928 60 - -NAME: (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: Iridoid O-glycosides -INCHIKEY: VTQUQEWGIJRVHB-VHPPWYILSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)COC(=O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 390 -71.01251 210 -89.02313 160 -93.03331 150 -101.02319 100 -113.02321 80 -121.06474 140 -131.04912 660 -132.05249 50 -147.04408 1000 -148.04742 80 -149.05977 630 -150.06308 50 -175.03918 100 -193.04994 50 - -NAME: (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: Iridoid O-glycosides -INCHIKEY: VTQUQEWGIJRVHB-VHPPWYILSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)COC(=O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 790 -71.0125 350 -85.02819 70 -89.02312 140 -93.03329 230 -101.02319 100 -103.05409 140 -106.04124 50 -113.02327 80 -119.04906 60 -121.06471 270 -131.04907 840 -132.05247 70 -147.04411 1000 -148.04732 80 -149.05977 440 -213.22234 70 - -NAME: (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: Iridoid O-glycosides -INCHIKEY: VTQUQEWGIJRVHB-VHPPWYILSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)COC(=O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01246 1000 -71.01252 350 -85.02819 100 -93.03331 170 -103.05411 160 -106.04115 110 -119.04912 60 -121.06475 200 -131.04915 380 -147.04411 220 - -NAME: 5-[(3S,8R,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one -PRECURSORMZ: 691.33349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H52O13 -Ontology: Bufanolides and derivatives -INCHIKEY: KKOLMSSIDZXPLS-YIWDLVGLSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.8196022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01756 80 -57.03322 50 -59.01249 850 -71.0125 1000 -73.02816 420 -83.01256 160 -85.02819 470 -89.02316 290 -95.01259 100 -99.00755 100 -101.02321 970 -113.02325 490 -119.03383 110 -159.02893 60 -161.04463 160 -339.233 70 -383.22314 740 -384.22641 160 -529.28119 400 -530.28455 120 - -NAME: 5-[(3S,8R,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one -PRECURSORMZ: 691.33349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H52O13 -Ontology: Bufanolides and derivatives -INCHIKEY: KKOLMSSIDZXPLS-YIWDLVGLSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.8196022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01756 120 -57.03324 70 -59.01248 1000 -71.01252 900 -73.02815 370 -83.01255 160 -85.02819 500 -89.02316 140 -93.03333 60 -95.01259 90 -99.00755 70 -101.02319 510 -113.02322 240 -339.233 270 -340.23651 50 -383.22318 390 -384.22638 90 - -NAME: 5-[(3S,8R,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one -PRECURSORMZ: 691.33349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H52O13 -Ontology: Bufanolides and derivatives -INCHIKEY: KKOLMSSIDZXPLS-YIWDLVGLSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.8196022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01757 170 -57.03322 90 -59.01249 1000 -69.03324 60 -71.01252 630 -73.02817 150 -83.01257 90 -85.0282 330 -93.03333 280 -101.0232 110 -339.23291 60 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 6-prenylated flavanones -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -164.01065 60 -219.06602 80 -311.12918 70 -353.13971 1000 -354.14313 210 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 6-prenylated flavanones -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -68.9968 50 -109.06462 70 -119.04903 180 -133.06471 270 -136.01547 260 -151.07538 240 -161.02351 170 -163.00284 160 -164.01068 440 -175.00285 180 -175.0757 220 -176.011 160 -186.03151 50 -189.01868 90 -190.06287 220 -191.07072 70 -201.05518 140 -203.0345 70 -203.07085 140 -204.07881 100 -214.59181 60 -217.04997 60 -218.05803 190 -219.06584 660 -220.06923 70 -232.07382 270 -245.08185 100 -267.13901 60 -283.06134 200 -295.06097 360 -296.06461 50 -309.14951 70 -311.12878 330 -312.13229 70 -353.13934 1000 -354.1427 210 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 6-prenylated flavanones -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -63.02264 160 -65.00191 370 -68.99683 180 -83.0125 80 -93.03327 60 -108.02043 150 -109.06467 280 -119.04903 1000 -120.05244 60 -131.01274 90 -133.02834 100 -133.06471 630 -136.01549 440 -145.02843 60 -148.01555 80 -149.02347 110 -151.07541 190 -159.04427 120 -161.02353 410 -163.00282 240 -164.01064 80 -175.00282 340 -175.03918 70 -175.07568 140 -176.01099 270 -186.03159 130 -189.01872 130 -189.05508 150 -203.07094 220 -217.05003 50 -219.06573 160 -225.0553 100 -241.05028 60 - -NAME: (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one -PRECURSORMZ: 519.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O8 -Ontology: Triterpenoids -INCHIKEY: NEFYSBQJYCICOG-RJRZVDSCSA-N -SMILES: O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C -RETENTIONTIME: -CCS: 220.5504092 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 70 -73.02815 70 -85.02819 220 -87.04384 460 -111.0439 60 -137.09613 70 -155.10678 270 -159.10176 60 -199.09689 370 -273.14993 60 -301.18103 210 -319.19156 220 -361.20251 60 -501.28632 140 -519.15015 120 -519.29651 1000 -520.30017 300 -521.3067 50 - -NAME: (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one -PRECURSORMZ: 519.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O8 -Ontology: Triterpenoids -INCHIKEY: NEFYSBQJYCICOG-RJRZVDSCSA-N -SMILES: O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C -RETENTIONTIME: -CCS: 220.5504092 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -57.03321 80 -59.01246 160 -71.01251 170 -72.02034 160 -73.02814 260 -83.0489 90 -85.02818 510 -87.04383 1000 -111.04391 90 -111.08028 80 -125.05968 120 -137.05972 60 -137.09613 190 -139.07539 70 -155.10678 370 -199.09692 260 -231.13881 50 -249.14961 70 -255.13922 60 -267.13922 90 -273.1499 260 -283.17053 130 -285.14984 100 -299.16525 60 -301.18103 350 -302.18448 60 -319.19147 200 -361.20242 60 -373.20221 60 -390.99313 130 -409.13733 50 -501.28656 60 -519.14966 100 -519.29651 270 -520.29999 80 - -NAME: (3S,4S,5R)-4-[(2R,3R)-2,3-dihydroxy-3-[(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]-3,5-dimethyloxolan-2-one -PRECURSORMZ: 519.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O8 -Ontology: Triterpenoids -INCHIKEY: NEFYSBQJYCICOG-RJRZVDSCSA-N -SMILES: O=C1OC(C)C(CC(O)C(O)(C)C2CCC3(O)C4=CC(=O)C5CC(O)C(O)CC5(C)C4CCC23C)C1C -RETENTIONTIME: -CCS: 220.5504092 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 59 -57.03321 370 -59.01248 430 -61.98701 100 -69.03323 170 -71.0125 370 -71.04885 60 -72.02032 190 -73.02814 780 -79.95603 180 -80.96384 80 -81.03326 80 -83.0489 230 -85.02818 720 -87.04382 1000 -94.97958 70 -95.04894 190 -96.95882 60 -97.06464 210 -107.04902 280 -109.06466 100 -111.04395 90 -111.08031 130 -121.06472 90 -125.05968 180 -125.87201 170 -126.87987 120 -127.86907 90 -128.87688 50 -133.0647 60 -135.08046 100 -137.05969 70 -137.0961 150 -139.07532 70 -149.05977 80 -155.10678 60 -163.07564 80 -185.0966 60 -197.09654 50 -199.11244 60 -211.11252 50 -213.12817 80 -221.09688 250 -227.14378 90 -231.13889 90 -233.09698 60 -237.12834 60 -239.10767 70 -249.1283 140 -249.14954 90 -255.13914 90 -265.15973 60 -267.13916 220 -273.14984 170 -283.17029 70 -285.14975 210 -287.03839 60 -301.18103 90 -390.99289 420 -391.99622 70 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docos-10-ene-5,12,17-trione -PRECURSORMZ: 483.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O9 -Ontology: Steroid lactones -INCHIKEY: SNGHLUWTFLYPMT-UBTUHEMNSA-N -SMILES: O=C1OCC23C(=C(O)C(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C(OC3C1)(C)C -RETENTIONTIME: -CCS: 210.0755949 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -81.03325 80 -135.04404 150 -161.05989 1000 -162.06305 90 -259.09772 90 -293.11856 60 -377.13974 50 -421.16608 130 -423.14532 130 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docos-10-ene-5,12,17-trione -PRECURSORMZ: 483.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O9 -Ontology: Steroid lactones -INCHIKEY: SNGHLUWTFLYPMT-UBTUHEMNSA-N -SMILES: O=C1OCC23C(=C(O)C(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C(OC3C1)(C)C -RETENTIONTIME: -CCS: 210.0755949 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -81.03324 110 -135.04404 180 -161.05988 1000 -162.06308 90 -163.03912 110 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docos-10-ene-5,12,17-trione -PRECURSORMZ: 483.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O9 -Ontology: Steroid lactones -INCHIKEY: SNGHLUWTFLYPMT-UBTUHEMNSA-N -SMILES: O=C1OCC23C(=C(O)C(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C(OC3C1)(C)C -RETENTIONTIME: -CCS: 210.0755949 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -67.01759 300 -81.03326 450 -107.04903 60 -133.06474 70 -135.04405 310 -161.05989 1000 -162.06317 90 -163.03909 250 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Fatty acid esters -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -205.0137 1000 -206.01703 100 -248.03255 630 -249.03592 80 -263.05627 80 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Fatty acid esters -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -133.02837 110 -205.01372 1000 -206.01706 100 -248.03258 80 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Fatty acid esters -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02843 1000 -134.03177 80 -205.01373 380 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9992980957031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: Diphenylethers -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -216.94608 200 -323.95978 1000 -324.9631 130 -325.95682 250 -338.98312 670 -339.98663 100 -340.9801 170 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9992980957031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: Diphenylethers -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -215.99783 90 -216.94601 100 -323.95969 1000 -324.96323 130 -325.95663 270 -338.98337 90 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9992980957031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: Diphenylethers -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -124.03067 80 -156.0208 140 -168.02081 170 -172.01585 90 -180.021 130 -184.01588 320 -188.00272 170 -196.01588 100 -203.99786 390 -215.99791 1000 -217.00154 90 -217.99474 100 -231.99312 660 -232.99664 50 -243.99307 90 -254.96204 220 -259.98825 120 -282.95718 140 -295.965 100 -323.95978 450 -325.957 110 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol -PRECURSORMZ: 725.3026123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O16 -Ontology: Linear diarylheptanoids -INCHIKEY: ZYZHMHXSPPAVCD-HKXMFVAESA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)CCC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 294.6365835 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01247 130 -71.01253 140 -73.02817 60 -89.02312 100 -99.00751 100 -101.02315 140 -113.02319 50 -125.0233 100 -299.16534 680 -300.16861 110 -443.20779 90 -461.21814 1000 -462.22192 230 -593.26117 350 -594.26471 100 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol -PRECURSORMZ: 725.3026123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O16 -Ontology: Linear diarylheptanoids -INCHIKEY: ZYZHMHXSPPAVCD-HKXMFVAESA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)CCC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 294.6365835 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 180 -71.01251 190 -73.02815 100 -85.0282 70 -89.02313 60 -99.00755 80 -101.02318 140 -113.02323 60 -125.02331 60 -299.16534 1000 -300.16882 170 -461.21884 110 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol -PRECURSORMZ: 725.3026123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O16 -Ontology: Linear diarylheptanoids -INCHIKEY: ZYZHMHXSPPAVCD-HKXMFVAESA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)CCC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 294.6365835 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01758 100 -59.01249 720 -71.01249 590 -73.02816 270 -83.01253 80 -85.0282 200 -93.03329 90 -97.02829 70 -99.00755 130 -101.02319 110 -106.04125 130 -121.06469 170 -149.05988 80 -177.09129 340 -191.10713 140 -299.16531 1000 -300.16876 170 - -NAME: 8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Coumarins and derivatives -INCHIKEY: VRCXJKSBSNVDFC-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(OC)(C)C -RETENTIONTIME: -CCS: 177.372065 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 180 -61.98698 350 -96.9588 320 -165.05479 80 -207.01172 100 -291.07922 110 -291.19806 60 -293.17929 1000 - -NAME: 8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Coumarins and derivatives -INCHIKEY: VRCXJKSBSNVDFC-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(OC)(C)C -RETENTIONTIME: -CCS: 177.372065 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 230 -61.98698 400 -79.95603 60 -96.95879 1000 -165.05479 80 -207.0117 110 -291.07928 70 -293.17944 480 - -NAME: 8-(2-hydroxy-3-methoxy-3-methylbutyl)-7-methoxychromen-2-one -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Coumarins and derivatives -INCHIKEY: VRCXJKSBSNVDFC-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2CC(O)C(OC)(C)C -RETENTIONTIME: -CCS: 177.372065 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 150 -61.98698 280 -79.95602 120 -96.95879 1000 - -NAME: [17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Cucurbitacin glycosides -INCHIKEY: VJWYQRXPCZNDKS-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(O)(C(=O)CCC(O)(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 1000 -71.0125 520 -73.02814 230 -83.01251 60 -85.02818 220 -99.00748 80 -101.02312 440 -113.02317 310 -126.95176 60 -159.02896 70 -161.0446 190 -469.33224 140 -597.32861 100 - -NAME: [17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Cucurbitacin glycosides -INCHIKEY: VJWYQRXPCZNDKS-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(O)(C(=O)CCC(O)(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 1000 -71.0125 410 -73.02814 180 -83.01252 70 -85.02819 250 -99.00748 50 -101.02312 260 -113.02316 160 - -NAME: [17-(2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Cucurbitacin glycosides -INCHIKEY: VJWYQRXPCZNDKS-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(O)(C(=O)CCC(O)(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01756 50 -57.0332 60 -59.01246 1000 -71.01251 240 -73.02814 80 -79.95605 70 -80.96387 60 -85.02819 150 -101.02314 50 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one -PRECURSORMZ: 781.4015502929688 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O15 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: TZLCZBLLJUXBSB-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)CO)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 340 -61.98697 240 -71.01248 130 -72.99174 190 -73.02815 60 -75.00743 1000 -85.02818 90 -89.02311 110 -94.97956 110 -101.02316 140 -113.02321 60 -131.03384 230 -143.03387 60 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one -PRECURSORMZ: 781.4015502929688 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O15 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: TZLCZBLLJUXBSB-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)CO)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01246 420 -61.98697 300 -71.01247 150 -72.99175 180 -73.02816 80 -75.00743 1000 -85.02818 110 -89.02311 60 -94.97955 130 -101.02315 90 -131.03384 70 - -NAME: 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one -PRECURSORMZ: 781.4015502929688 -PRECURSORTYPE: [M-H]- -FORMULA: C40H62O15 -Ontology: Withanolide glycosides and derivatives -INCHIKEY: TZLCZBLLJUXBSB-UHFFFAOYSA-N -SMILES: O=C1OC(CC(=C1C)CO)C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01246 470 -61.98697 440 -71.01248 160 -72.99175 180 -73.02816 70 -75.00743 1000 -79.95601 90 -80.96385 50 -85.02819 110 -87.00746 60 -94.97955 140 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Flavones -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -117.03336 70 -331.06113 80 -375.05093 1000 -376.05435 200 -399.05075 140 -401.03024 70 -417.06146 260 -418.06488 60 -443.04059 120 -537.08246 60 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Flavones -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.03331 70 -117.03339 190 -159.0441 90 -255.02998 80 -257.00928 170 -331.06125 230 -333.04071 80 -375.05121 1000 -376.05441 200 -399.05112 160 -401.03061 70 -417.06186 200 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Flavones -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -93.03333 150 -117.03336 1000 -118.03676 70 -159.0442 80 -169.02873 50 -173.02364 50 -183.0444 70 -185.02374 200 -187.00302 60 -201.01884 150 -211.03964 80 -213.01892 290 -227.0347 90 -229.01399 110 -255.02979 170 -257.00903 420 -258.01233 50 -305.04565 130 -331.06128 90 -375.05072 80 - -NAME: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: WQMBCGHXXVLQTE-CFVMTHIKSA-N -SMILES: O=C(O)C(=C)C1(O)CCC2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: 164.6631048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -71.0125 50 -205.15926 150 -249.14951 1000 -250.15294 160 - -NAME: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: WQMBCGHXXVLQTE-CFVMTHIKSA-N -SMILES: O=C(O)C(=C)C1(O)CCC2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: 164.6631048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01249 170 -80.96384 70 -187.14856 50 -205.15935 310 -249.1494 1000 -250.15276 160 - -NAME: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: WQMBCGHXXVLQTE-CFVMTHIKSA-N -SMILES: O=C(O)C(=C)C1(O)CCC2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: 164.6631048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01249 1000 -79.95602 370 -80.96384 630 -171.11716 180 -177.1277 200 -205.15933 120 -220.26665 210 -249.14951 340 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: O-cinnamoyl glycosides -INCHIKEY: BRXADWYLMDAXBU-FLXITYBYSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC=2C=CC=CC2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04906 70 -145.02838 1000 -146.03171 90 -163.03912 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: O-cinnamoyl glycosides -INCHIKEY: BRXADWYLMDAXBU-FLXITYBYSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC=2C=CC=CC2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03338 160 -119.04906 90 -145.0284 1000 -146.03172 90 -161.05989 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: O-cinnamoyl glycosides -INCHIKEY: BRXADWYLMDAXBU-FLXITYBYSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC=2C=CC=CC2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03339 1000 -118.03674 70 -119.04906 80 -145.02846 770 -146.03175 60 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -140.01038 1000 -141.01369 60 -155.03394 560 -165.98988 50 -286.04843 110 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -87.04385 90 -109.99972 50 -140.01038 1000 -141.0137 60 -155.03394 310 -165.9899 110 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -82.00471 130 -87.04385 260 -109.99971 260 -111.00746 120 -112.01536 100 -119.0491 160 -139.00262 80 -140.01039 1000 -141.01373 60 -155.03397 100 -165.98988 80 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 2-prenylated xanthones -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.03766 180 -311.0925 1000 -312.0961 190 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 2-prenylated xanthones -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -228.04247 110 -255.02968 70 -256.03763 850 -257.0412 120 -267.02988 230 -288.02753 140 -296.0687 60 -311.09253 1000 -312.09613 190 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 2-prenylated xanthones -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -227.03464 300 -228.04256 250 -255.02975 490 -256.03757 280 -267.02991 1000 -268.03323 160 -281.04544 80 -295.061 210 - -NAME: 4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one -PRECURSORMZ: 377.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGQJDTLFQCDZGS-UQEKQVNISA-N -SMILES: O=C1OCC2=CC=3C=CC=C(OC4OC(CO)C(O)C(O)C4O)C3C(O)=C12 -RETENTIONTIME: -CCS: 189.2105104 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -215.03444 1000 -216.03783 120 - -NAME: 4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one -PRECURSORMZ: 377.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGQJDTLFQCDZGS-UQEKQVNISA-N -SMILES: O=C1OCC2=CC=3C=CC=C(OC4OC(CO)C(O)C(O)C4O)C3C(O)=C12 -RETENTIONTIME: -CCS: 189.2105104 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -215.03445 1000 -216.03786 120 - -NAME: 4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-benzo[f][2]benzofuran-3-one -PRECURSORMZ: 377.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGQJDTLFQCDZGS-UQEKQVNISA-N -SMILES: O=C1OCC2=CC=3C=CC=C(OC4OC(CO)C(O)C(O)C4O)C3C(O)=C12 -RETENTIONTIME: -CCS: 189.2105104 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -171.04431 190 -187.03929 310 -215.03447 1000 -216.03786 120 - -NAME: methyl 2-[(4aR,5R,6R,7S,8aR)-8a-ethenyl-5,7-dihydroxy-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Terpene lactones -INCHIKEY: YTDYKYPXYRZGQN-SUNOKAMTSA-N -SMILES: O=C(OC)C(=C)C1C(O)CC2(C=C)COC(=O)C(=C)C2C1O -RETENTIONTIME: -CCS: 182.4977784 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01245 830 -61.98699 560 -78.98459 150 -80.96385 60 -96.9588 410 -141.01587 70 -142.01923 50 -179.03397 60 -199.16975 250 -225.00723 120 -227.20125 140 -307.15875 60 -307.19495 1000 -308.1983 170 -308.95129 140 -309.07715 80 -309.15317 210 -309.17413 240 - -NAME: methyl 2-[(4aR,5R,6R,7S,8aR)-8a-ethenyl-5,7-dihydroxy-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Terpene lactones -INCHIKEY: YTDYKYPXYRZGQN-SUNOKAMTSA-N -SMILES: O=C(OC)C(=C)C1C(O)CC2(C=C)COC(=O)C(=C)C2C1O -RETENTIONTIME: -CCS: 182.4977784 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 730 -61.987 520 -78.9846 110 -79.95603 80 -80.96386 60 -96.9588 1000 -199.16982 180 -225.00723 80 -227.20131 80 -307.19507 380 -308.19833 70 -308.95139 60 -309.15317 160 -309.17419 100 - -NAME: methyl 2-[(4aR,5R,6R,7S,8aR)-8a-ethenyl-5,7-dihydroxy-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-6-yl]prop-2-enoate -PRECURSORMZ: 307.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: Terpene lactones -INCHIKEY: YTDYKYPXYRZGQN-SUNOKAMTSA-N -SMILES: O=C(OC)C(=C)C1C(O)CC2(C=C)COC(=O)C(=C)C2C1O -RETENTIONTIME: -CCS: 182.4977784 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01246 440 -61.987 380 -63.96109 60 -79.95604 180 -96.9588 1000 -208.97583 60 - -NAME: methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 399.00439453125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O7 -Ontology: Benzophenones -INCHIKEY: IPUONOHBPFSQMA-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C(Cl)=C(C(Cl)=C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -167.03407 90 -181.04993 50 -216.94604 170 -366.97797 1000 -367.98129 160 -368.97501 300 - -NAME: methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 399.00439453125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O7 -Ontology: Benzophenones -INCHIKEY: IPUONOHBPFSQMA-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C(Cl)=C(C(Cl)=C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -167.0341 170 -181.0498 90 -216.94608 220 -218.94316 60 -259.01666 120 -306.95721 50 -307.96481 100 -331.00137 70 -334.95187 290 -336.94882 80 -366.97806 1000 -367.98135 160 -368.9751 290 - -NAME: methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 399.00439453125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O7 -Ontology: Benzophenones -INCHIKEY: IPUONOHBPFSQMA-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C(Cl)=C(C(Cl)=C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -108.02046 230 -122.0362 200 -123.00759 90 -133.99985 60 -138.03123 190 -166.02635 450 -167.03421 370 -172.95589 80 -177.98999 60 -181.04984 100 -189.95863 180 -193.0136 80 -208.01607 60 -214.99014 100 -215.99757 100 -216.94601 290 -220.29497 70 -222.97188 90 -243.9931 580 -244.99937 60 -250.96715 750 -252.96414 170 -259.01672 60 -267.02985 100 -271.98819 80 -278.96207 440 -279.96942 240 -280.95898 70 -306.95706 1000 -307.96432 570 -308.95416 230 -308.97174 90 -309.96182 100 -334.95224 890 -335.9556 70 -336.94934 240 -339.9548 70 -366.97821 160 - -NAME: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: CKGKQISENBKOCA-NHBPFIHPSA-N -SMILES: OCC1(O)COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 231.4740639 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 1000 -71.01251 860 -73.02814 120 -85.02818 80 -89.02312 730 -97.02821 150 -99.00751 180 -101.02314 150 -113.02317 80 -115.03889 100 -125.02328 430 -143.03394 60 -153.01831 60 -168.04189 340 -183.06552 100 -233.06654 180 - -NAME: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: CKGKQISENBKOCA-NHBPFIHPSA-N -SMILES: OCC1(O)COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 231.4740639 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 1000 -69.03323 80 -71.0125 810 -73.02814 140 -80.96387 50 -83.01252 50 -85.02819 100 -89.02312 330 -97.02821 150 -99.00752 130 -101.02314 100 -115.03889 100 -125.02325 270 -153.0183 290 -168.04189 460 - -NAME: (2R,3S,4S,5R,6S)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 477.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O13 -Ontology: Phenolic glycosides -INCHIKEY: CKGKQISENBKOCA-NHBPFIHPSA-N -SMILES: OCC1(O)COC(OCC2OC(OC=3C=C(OC)C(OC)=C(OC)C3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 231.4740639 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01247 840 -69.03323 110 -71.0125 570 -73.02813 100 -80.96384 70 -83.01254 50 -85.02818 70 -97.02827 110 -109.99972 70 -125.02322 160 -137.99477 70 -153.0183 1000 -154.02161 70 -168.04201 160 - -NAME: (3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GAUPAOVCTWBVKC-WBGFTGLFSA-N -SMILES: O=C1OC2CC3(C)C(O)CCC(=C)C3CC2C1=C -RETENTIONTIME: -CCS: 162.7126831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -64.95113 100 -79.956 140 -80.96384 160 -92.9825 110 -126.95174 150 -128.94757 60 -176.99303 60 -184.00095 690 -184.50392 190 -248.0799 1000 -248.58142 260 -249.0782 70 -249.14957 100 - -NAME: (3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GAUPAOVCTWBVKC-WBGFTGLFSA-N -SMILES: O=C1OC2CC3(C)C(O)CCC(=C)C3CC2C1=C -RETENTIONTIME: -CCS: 162.7126831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -64.95113 70 -79.956 170 -80.96384 130 -92.98254 50 -126.95171 90 -176.99313 100 -184.00102 1000 -184.5029 180 -248.07997 130 - -NAME: (3aR,8R,8aR,9aR)-8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GAUPAOVCTWBVKC-WBGFTGLFSA-N -SMILES: O=C1OC2CC3(C)C(O)CCC(=C)C3CC2C1=C -RETENTIONTIME: -CCS: 162.7126831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96106 50 -64.95113 120 -79.95603 880 -80.96384 270 -96.95879 70 -126.95171 60 -171.98265 90 -176.9931 120 -184.00102 1000 -184.50255 160 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate -PRECURSORMZ: 345.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O7 -Ontology: Benzophenones -INCHIKEY: YLCJNMGKCHGJRF-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 198.4207801 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -225.0554 150 -227.07112 70 -253.05051 120 -254.05809 80 -281.04556 150 -283.06119 440 -284.065 80 -285.07721 60 -298.04813 700 -299.05209 120 -313.07172 1000 -314.07526 180 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate -PRECURSORMZ: 345.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O7 -Ontology: Benzophenones -INCHIKEY: YLCJNMGKCHGJRF-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 198.4207801 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -212.04739 110 -224.04741 140 -225.05528 240 -227.07106 60 -240.04247 240 -253.05054 90 -254.05829 140 -267.02982 340 -268.0354 80 -281.04535 80 -283.06113 200 -298.04803 1000 -299.05179 180 -313.07178 240 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate -PRECURSORMZ: 345.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O7 -Ontology: Benzophenones -INCHIKEY: YLCJNMGKCHGJRF-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: 198.4207801 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -122.03612 100 -183.04453 70 -184.05244 90 -211.03951 160 -212.04735 470 -213.05052 60 -224.0475 280 -225.05544 310 -227.03447 60 -239.03462 190 -240.04257 430 -241.04607 60 -253.05069 50 -254.05815 60 -267.02988 1000 -268.03339 160 -298.04834 190 - -NAME: (5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Kaurane diterpenoids -INCHIKEY: NIKHGUQULKYIGE-MOWPSDGOSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 182.2212014 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21716 1000 -302.2207 210 - -NAME: (5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Kaurane diterpenoids -INCHIKEY: NIKHGUQULKYIGE-MOWPSDGOSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 182.2212014 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21729 1000 -302.22049 210 - -NAME: (5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Kaurane diterpenoids -INCHIKEY: NIKHGUQULKYIGE-MOWPSDGOSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 182.2212014 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21722 1000 -302.22046 230 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05582 1000 -300.05939 150 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03259 280 -299.05585 1000 -300.05927 160 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -163.00262 110 -175.03922 120 -184.05219 50 -188.04738 50 -199.03969 50 -200.04739 280 -201.01881 190 -211.0397 200 -212.04758 230 -214.02672 160 -216.04239 170 -227.03467 210 -228.04254 180 -239.03484 120 -240.04253 130 -241.01399 60 -242.02179 170 -255.02974 230 -256.03766 360 -257.04315 70 -266.02206 80 -267.02975 110 -283.02466 690 -284.03241 1000 -285.03598 150 -299.05594 230 - -NAME: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: QMWJARHMJRTJMQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -57.03321 180 -58.00465 50 -59.01246 90 -71.0125 60 -73.02814 90 -83.04889 80 -95.01254 170 -108.02043 60 -189.12773 50 -203.10727 50 -233.15446 100 -243.17535 60 -245.15463 110 -245.19102 210 -247.20667 240 -255.17531 60 -257.19107 160 -259.17056 60 -259.20685 80 -261.18594 70 -263.20181 110 -273.18616 410 -274.18961 70 -275.20193 290 -276.20496 50 -283.26437 130 -285.18619 80 -288.17313 300 -289.17737 60 -291.19659 1000 -292.20001 180 -303.19662 190 -317.17593 80 -321.20712 80 -365.19699 660 -366.20029 150 -367.23129 100 - -NAME: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: QMWJARHMJRTJMQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.03319 310 -58.00463 70 -59.01245 110 -71.01248 90 -73.02811 110 -83.04888 170 -95.01255 220 -108.02038 140 -189.12781 150 -203.10718 220 -203.14354 90 -205.1593 60 -231.17502 70 -233.15421 90 -243.17513 100 -245.19084 270 -247.20657 180 -255.17531 90 -257.19092 150 -259.1701 80 -263.20157 50 -273.18594 330 -274.18927 60 -275.20169 160 -283.26413 110 -288.17285 160 -291.19662 1000 -292.20004 180 -365.19644 50 -367.23117 130 - -NAME: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: QMWJARHMJRTJMQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03319 1000 -58.00466 170 -59.01244 280 -69.03317 140 -71.01247 210 -71.04881 60 -73.02809 150 -79.95599 120 -80.96384 60 -83.04887 610 -95.01256 350 -96.95874 100 -107.04901 290 -108.02046 430 -109.06463 120 -119.04903 110 -121.06464 60 -122.03624 90 -123.04395 110 -133.06467 60 -135.04405 100 -137.09605 70 -159.0807 60 -161.09619 80 -163.11186 80 -173.0963 330 -175.11206 70 -177.12761 80 -188.08369 410 -189.12776 350 -191.10699 620 -197.02713 300 -203.10718 480 -203.14354 150 -205.12297 340 -220.29581 60 -229.15921 50 -243.17509 60 -245.19067 50 -273.18591 80 -291.19669 260 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Phenolic glycosides -INCHIKEY: NBLLRWANAFOKON-ZHZXCYKASA-N -SMILES: OCC1OC(OC=2C=C(OC)C(OC)=C(OC)C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.6494207 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01236 70 -71.01237 190 -73.02804 60 -85.02802 90 -94.97935 60 -96.95863 70 -101.02293 80 -113.02298 80 -151.00237 140 -153.01799 230 -168.04153 1000 -169.04488 80 -183.06512 120 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Phenolic glycosides -INCHIKEY: NBLLRWANAFOKON-ZHZXCYKASA-N -SMILES: OCC1OC(OC=2C=C(OC)C(OC)=C(OC)C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.6494207 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01236 90 -71.01236 200 -73.02803 60 -79.95587 60 -80.9637 70 -85.02801 120 -94.97939 90 -96.95863 90 -101.02296 70 -151.00232 170 -153.01799 1000 -154.02129 70 -168.04156 960 -169.04486 80 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: Phenolic glycosides -INCHIKEY: NBLLRWANAFOKON-ZHZXCYKASA-N -SMILES: OCC1OC(OC=2C=C(OC)C(OC)=C(OC)C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.6494207 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01236 70 -79.95587 60 -94.97937 60 -96.95863 60 -109.9995 90 -125.02304 80 -137.99451 100 -153.01797 1000 -154.02132 70 -168.04158 70 - -NAME: (2R,2'S,4'aS,5'R,5''S,6'R,8'aS)-2'-(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2'',8'-dioxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate -PRECURSORMZ: 459.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O9 -Ontology: Diterpene lactones -INCHIKEY: UWRDCNVTKORVMI-QSQWZJICSA-N -SMILES: O=C(OCC12C(=O)CC(C)C3(C(=O)OC(C4=COC=C4)C3)C2CCC(OC(=O)C)C51OC5)C -RETENTIONTIME: -CCS: 217.4893858 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -213.25929 180 -213.26999 410 -213.27942 660 -213.289 710 -213.30061 1000 -213.30621 890 -213.31944 530 - -NAME: (2R,2'S,4'aS,5'R,5''S,6'R,8'aS)-2'-(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2'',8'-dioxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate -PRECURSORMZ: 459.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O9 -Ontology: Diterpene lactones -INCHIKEY: UWRDCNVTKORVMI-QSQWZJICSA-N -SMILES: O=C(OCC12C(=O)CC(C)C3(C(=O)OC(C4=COC=C4)C3)C2CCC(OC(=O)C)C51OC5)C -RETENTIONTIME: -CCS: 217.4893858 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -213.26883 500 -213.27983 650 -213.29424 730 -213.30887 1000 - -NAME: (2R,2'S,4'aS,5'R,5''S,6'R,8'aS)-2'-(acetyloxy)-5''-(furan-3-yl)-6'-methyl-2'',8'-dioxo-octahydrodispiro[oxirane-2,1'-naphthalene-5',3''-oxolane]-8'a-ylmethyl acetate -PRECURSORMZ: 459.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O9 -Ontology: Diterpene lactones -INCHIKEY: UWRDCNVTKORVMI-QSQWZJICSA-N -SMILES: O=C(OCC12C(=O)CC(C)C3(C(=O)OC(C4=COC=C4)C3)C2CCC(OC(=O)C)C51OC5)C -RETENTIONTIME: -CCS: 217.4893858 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.85622 70 -61.07692 60 -69.01162 50 -69.12621 50 -78.31391 60 -86.57583 80 -89.80178 70 -118.49049 50 -146.09111 50 -158.14851 50 -165.97975 80 -219.87132 180 -219.88631 340 -219.89896 380 -219.90414 570 -219.90877 590 -219.91653 520 -219.92949 840 -219.94627 1000 -247.88673 50 -257.39371 50 -277.24185 50 -341.41333 50 -392.17123 50 -394.43716 50 -410 50 -445.90073 50 -447.19708 70 -469.74469 50 - -NAME: 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular furanocoumarins -INCHIKEY: KNGWIQNCSUFYHU-UXHICEINSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 208.6323161 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01243 1000 -61.98696 280 -63.96104 90 -78.98456 240 -79.95599 330 -80.96381 460 -90.96684 80 -94.9795 770 -96.95876 910 -110.95675 270 -110.9745 720 -112.93597 190 -126.95168 130 -141.01578 120 -179.88168 130 -186.95546 280 -188.95132 170 -199.8504 160 -243.84435 450 -244.84412 60 -245.84213 80 -254.85629 60 -265.14789 160 -266.15131 70 -269.12161 200 -269.83179 50 -273.82718 60 -274.82462 180 -288.80313 140 -290.79871 70 -306.80481 50 -321.81393 60 -385.77591 230 -386.23703 80 -387.77332 50 -389.17975 80 - -NAME: 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular furanocoumarins -INCHIKEY: KNGWIQNCSUFYHU-UXHICEINSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 208.6323161 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01243 930 -61.98696 270 -63.96105 110 -78.98456 250 -79.95599 510 -80.96381 600 -90.96685 110 -94.97948 760 -96.95876 1000 -98.95461 60 -110.95672 260 -110.97449 690 -112.93595 170 -126.95169 90 -170.88943 80 -179.88168 330 -186.95543 100 -188.95137 70 -199.85036 140 -243.84436 450 -244.84416 60 -245.8419 80 -265.14798 90 -269.12167 180 -274.82446 150 -288.8031 110 -290.79892 50 -306.80499 60 - -NAME: 2-[(8S,9R)-9-acetyloxy-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl 3-methylbutanoate -PRECURSORMZ: 387.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O7 -Ontology: Angular furanocoumarins -INCHIKEY: KNGWIQNCSUFYHU-UXHICEINSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 208.6323161 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01243 610 -61.98696 190 -63.96106 160 -64.95112 50 -78.98457 190 -79.95599 880 -80.96382 470 -90.96686 70 -94.97949 590 -96.95876 1000 -98.95461 70 -99.92446 130 -110.95677 160 -110.97451 540 -112.936 80 -115.91947 60 -170.88939 110 -172.88484 50 -179.8817 680 -180.88174 90 -197.02702 100 -199.85045 80 -243.84428 80 -274.82462 60 -289.05402 50 - -NAME: [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate -PRECURSORMZ: 391.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O8 -Ontology: Terpene lactones -INCHIKEY: FZALQGCQQJLGKE-ZBUWNZDNSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=C)C(=O)OCC2(C=C)CC1OC(=O)C(=C)CO -RETENTIONTIME: -CCS: 190.9731979 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -213.91937 150 -213.93196 450 -213.9449 680 -213.96016 820 -213.96748 1000 -213.97951 810 -213.98961 410 -304.14456 190 - -NAME: [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate -PRECURSORMZ: 391.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O8 -Ontology: Terpene lactones -INCHIKEY: FZALQGCQQJLGKE-ZBUWNZDNSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=C)C(=O)OCC2(C=C)CC1OC(=O)C(=C)CO -RETENTIONTIME: -CCS: 190.9731979 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -213.92917 380 -213.94495 560 -213.95853 700 -213.9704 1000 -213.98102 550 -304.14038 230 - -NAME: [(5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate -PRECURSORMZ: 391.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O8 -Ontology: Terpene lactones -INCHIKEY: FZALQGCQQJLGKE-ZBUWNZDNSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=C)C(=O)OCC2(C=C)CC1OC(=O)C(=C)CO -RETENTIONTIME: -CCS: 190.9731979 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.35662 70 -68.85172 60 -78.81419 70 -97.45686 70 -118.40404 70 -132.33118 70 -144.42056 50 -145.65227 70 -174.58838 50 -219.92632 170 -219.92964 240 -219.94232 240 -219.95055 370 -219.96548 490 -219.97754 770 -219.98874 1000 -219.99846 850 -305.73138 70 -305.86877 60 -399.36768 70 - -NAME: (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid -PRECURSORMZ: 571.364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H52O7 -Ontology: Triterpenoids -INCHIKEY: HMOMGSPWDYKCAH-CBLCVTABSA-N -SMILES: O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC(=C)C(C(=O)O)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 260.6381959 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -212.76784 550 -212.77939 760 -212.78883 1000 -212.79861 700 -212.80623 720 -212.81381 580 -212.82677 430 -304.14481 300 - -NAME: (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid -PRECURSORMZ: 571.364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H52O7 -Ontology: Triterpenoids -INCHIKEY: HMOMGSPWDYKCAH-CBLCVTABSA-N -SMILES: O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC(=C)C(C(=O)O)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 260.6381959 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -212.76517 190 -212.7755 1000 -212.78685 540 -212.79744 560 -212.81242 510 -212.82198 350 -304.14114 280 - -NAME: (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid -PRECURSORMZ: 571.364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H52O7 -Ontology: Triterpenoids -INCHIKEY: HMOMGSPWDYKCAH-CBLCVTABSA-N -SMILES: O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC(=C)C(C(=O)O)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 260.6381959 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -56.69217 50 -220.09828 970 -220.10074 1000 -220.11134 560 -220.1154 560 -220.12236 690 -305.41708 60 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -213.76294 230 -213.77226 420 -213.78476 650 -213.79747 880 -213.8053 960 -213.81534 1000 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -213.7686 310 -213.77977 550 -213.79089 700 -213.80295 810 -213.8134 1000 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -56.43498 70 -67.10386 50 -73.70094 60 -80.59116 60 -80.59579 90 -83.06433 50 -92.51826 80 -95.61297 60 -100.66948 80 -132.25604 50 -137.1981 50 -145.15082 80 -152.70042 50 -158.95894 80 -193.31233 50 -198.85646 50 -200.4274 80 -220.01225 80 -220.02606 120 -220.03316 270 -220.03557 250 -220.05038 380 -220.05965 460 -220.06352 520 -220.07652 800 -220.08855 980 -220.09546 1000 -222.85464 50 -253.99829 50 -257.58203 50 -266.64566 50 -274.84921 50 -316.38934 60 -350.40558 50 -355.49756 60 -367.86304 50 -370.5433 50 -415.20297 50 - -NAME: 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid -PRECURSORMZ: 229.1081390380859 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: DHVXMTMJTVCPBB-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C(C(=O)O)CCCCCCO -RETENTIONTIME: -CCS: 162.2125664 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -216.90074 120 -216.91867 160 -216.92984 230 -216.9487 350 -216.96515 430 -216.9839 470 -216.99237 400 -217.00233 1000 -217.02277 440 - -NAME: 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid -PRECURSORMZ: 229.1081390380859 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: DHVXMTMJTVCPBB-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C(C(=O)O)CCCCCCO -RETENTIONTIME: -CCS: 162.2125664 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -216.90144 120 -216.90874 140 -216.92435 260 -216.93275 150 -216.94624 340 -216.96033 370 -216.97643 460 -216.98604 580 -217.00458 1000 - -NAME: 2-(6-hydroxyhexyl)-3-methylidenebutanedioic acid -PRECURSORMZ: 229.1081390380859 -PRECURSORTYPE: [M-H]- -FORMULA: C11H18O5 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: DHVXMTMJTVCPBB-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C(C(=O)O)CCCCCCO -RETENTIONTIME: -CCS: 162.2125664 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -59.8243 50 -62.97633 50 -74.33292 50 -76.15162 80 -76.39136 50 -77.45294 50 -89.79974 90 -91.09821 60 -94.51411 50 -98.41809 50 -114.33398 80 -131.29234 50 -134.34947 50 -135.76926 60 -139.72435 50 -141.3029 50 -142.36462 50 -142.67343 50 -143.17439 50 -146.68852 50 -148.67628 50 -152.97736 70 -154.97069 50 -176.40269 50 -177.49031 50 -181.38177 50 -182.09982 50 -182.80486 50 -188.96959 50 -194.42982 50 -195.099 50 -196.75432 50 -199.28244 50 -206.83736 60 -207.1572 50 -218.03986 50 -219.82726 180 -219.83937 160 -219.84685 150 -219.85747 140 -219.86891 180 -219.88039 240 -219.88542 260 -219.89568 170 -219.90082 170 -219.91443 380 -219.9256 230 -219.93581 490 -219.94614 470 -219.95143 340 -219.96301 930 -219.96606 1000 -219.97581 860 - -NAME: 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one -PRECURSORMZ: 215.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Gamma butyrolactones -INCHIKEY: OMQVQJDDMZUVNL-UHFFFAOYSA-N -SMILES: O=C1OC(CO)CC1C(O)CCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -217.24167 100 -217.25351 80 -217.26564 140 -217.2773 150 -217.2804 150 -217.28897 180 -217.3 180 -217.30537 180 -217.31654 370 -217.32596 290 -217.3302 300 -217.34206 320 -217.35329 620 -217.36757 1000 -217.37758 480 - -NAME: 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one -PRECURSORMZ: 215.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Gamma butyrolactones -INCHIKEY: OMQVQJDDMZUVNL-UHFFFAOYSA-N -SMILES: O=C1OC(CO)CC1C(O)CCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -101.18191 50 -113.65873 50 -203.31886 50 -217.23959 110 -217.24812 120 -217.26144 190 -217.26837 100 -217.29031 250 -217.30202 270 -217.313 220 -217.33008 380 -217.33469 380 -217.34904 630 -217.36519 1000 -217.37314 720 - -NAME: 5-(hydroxymethyl)-3-(1-hydroxy-4-methylpentyl)oxolan-2-one -PRECURSORMZ: 215.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C11H20O4 -Ontology: Gamma butyrolactones -INCHIKEY: OMQVQJDDMZUVNL-UHFFFAOYSA-N -SMILES: O=C1OC(CO)CC1C(O)CCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -53.98909 50 -145.52895 50 -168.88458 60 -169.72227 70 -209.21457 50 -219.67534 60 -219.68321 90 -219.69112 170 -219.70465 120 -219.71724 110 -219.72992 230 -219.73262 210 -219.74266 110 -219.75475 210 -219.76064 240 -219.76823 90 -219.77579 360 -219.78889 290 -219.79974 290 -219.80241 290 -219.81136 390 -219.82347 700 -219.83177 520 -219.8416 1000 -221.37106 50 - -NAME: 2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 471.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O11 -Ontology: Phenolic glycosides -INCHIKEY: UEAATLOMPYZOFF-PYEGHPNJSA-N -SMILES: OC1=CC=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C=C1CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -213.26001 640 -213.27557 1000 -213.2863 740 -213.29681 960 -213.30829 560 - -NAME: 2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 471.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O11 -Ontology: Phenolic glycosides -INCHIKEY: UEAATLOMPYZOFF-PYEGHPNJSA-N -SMILES: OC1=CC=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C=C1CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -213.2661 970 -213.27811 850 -213.2894 960 -213.29968 1000 - -NAME: 2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-hydroxy-3-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 471.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O11 -Ontology: Phenolic glycosides -INCHIKEY: UEAATLOMPYZOFF-PYEGHPNJSA-N -SMILES: OC1=CC=C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C=C1CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.66245 50 -82.59039 70 -93.64349 60 -220.02292 150 -220.04463 630 -220.05568 920 -220.0732 1000 -220.08424 680 - -NAME: (E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-BJGSYIFTSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF009997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -214.3821 100 -214.39848 570 -214.40874 520 -214.41719 700 -214.43427 1000 -214.45285 510 - -NAME: (E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-BJGSYIFTSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF009998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -214.37785 120 -214.40532 440 -214.41428 560 -214.42291 960 -214.42978 1000 -214.44255 990 - -NAME: (E)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-BJGSYIFTSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 192.0826601 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF009999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -52.46124 50 -70.26942 50 -89.79569 60 -99.46947 50 -100.11898 50 -113.5285 70 -114.36954 50 -117.347 50 -138.59837 50 -138.82784 50 -149.03763 60 -155.50183 60 -179.40062 80 -181.48346 50 -192.51155 50 -195.27596 80 -217.18665 50 -219.95226 130 -219.96039 170 -219.97105 140 -219.98125 240 -219.99017 330 -219.99661 350 -220.00977 820 -220.02179 790 -220.03123 740 -220.04286 1000 -221.88863 70 -222.14175 60 -222.4922 50 -225.78482 50 -247.32582 50 -253.97699 50 -256.7822 50 -308.01236 80 -321.29187 50 -338.0126 50 -374.61539 50 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Coumarin glycosides -INCHIKEY: XSUATNGSAZMWRU-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 232.7334624 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -212.73715 1000 -212.75392 810 -212.76677 690 -212.78326 780 -212.79469 590 -212.7989 540 -212.80237 510 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Coumarin glycosides -INCHIKEY: XSUATNGSAZMWRU-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 232.7334624 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -212.74164 1000 -212.75999 610 -212.7735 640 -212.78918 720 -212.79782 360 -212.80373 500 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Coumarin glycosides -INCHIKEY: XSUATNGSAZMWRU-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 232.7334624 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -97.26567 60 -220.11787 1000 -220.14124 710 -315.56268 60 -461.845 70 -550.27673 50 - -NAME: [(1R,5R,9S,13S)-5,9,13-trimethyltetracyclo[11.2.1.0?,??.0?,?]hexadec-14-en-5-yl]methanol -PRECURSORMZ: 287.238037109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O -Ontology: Diterpenoids -INCHIKEY: CIGQQQTZOIDQQR-SGWMQEFOSA-N -SMILES: OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C -RETENTIONTIME: -CCS: 175.1373716 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01247 1000 -61.98698 120 -64.95115 70 -78.96681 160 -78.98457 70 -79.95599 330 -80.96382 620 -82.95966 120 -87.00745 130 -94.97955 810 -96.95879 80 -110.93901 180 -110.95676 190 -110.97449 100 -112.93599 130 -114.93184 60 -126.95173 270 -137.98546 50 -138.95177 130 -143.90033 50 -160.84108 330 -162.8381 60 -194.92181 230 -202.93289 100 -203.97255 100 -207.01161 210 -225.18561 60 -239.93991 70 -256.96097 330 -285.27066 660 -286.27341 130 -286.96899 150 -288.9873 120 -289.21725 90 - -NAME: [(1R,5R,9S,13S)-5,9,13-trimethyltetracyclo[11.2.1.0?,??.0?,?]hexadec-14-en-5-yl]methanol -PRECURSORMZ: 287.238037109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O -Ontology: Diterpenoids -INCHIKEY: CIGQQQTZOIDQQR-SGWMQEFOSA-N -SMILES: OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C -RETENTIONTIME: -CCS: 175.1373716 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.0332 50 -59.01246 1000 -61.98698 150 -63.96107 80 -64.95113 130 -78.96684 200 -78.98459 90 -79.95602 580 -80.96384 750 -82.95964 120 -87.00744 140 -94.97954 990 -96.95877 90 -106.97958 70 -110.93897 160 -110.95674 210 -110.97452 90 -112.93597 110 -114.93182 60 -126.95173 220 -138.95178 90 -160.84108 350 -162.83817 60 -166.89034 60 -194.9218 110 -203.97253 80 -207.01164 290 -226.95013 60 -244.96091 60 -256.96103 310 -285.27081 190 -289.21738 60 - -NAME: [(1R,5R,9S,13S)-5,9,13-trimethyltetracyclo[11.2.1.0?,??.0?,?]hexadec-14-en-5-yl]methanol -PRECURSORMZ: 287.238037109375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O -Ontology: Diterpenoids -INCHIKEY: CIGQQQTZOIDQQR-SGWMQEFOSA-N -SMILES: OCC1(C)CCCC2(C)C3CCC4(C=CC3(CCC12)C4)C -RETENTIONTIME: -CCS: 175.1373716 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01246 730 -61.98698 140 -63.9433 60 -63.96107 150 -64.95113 160 -78.96684 180 -78.98459 80 -79.93827 110 -79.95601 1000 -80.96383 720 -81.9518 70 -82.95963 90 -87.00745 70 -94.97955 880 -96.9588 80 -99.92453 110 -106.97962 60 -110.95678 160 -110.9745 60 -112.936 70 -126.95172 80 -143.04912 140 -160.84103 170 -207.01161 120 -212.93434 100 -226.95026 90 -244.96094 50 - -NAME: (3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0?,?]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Terpene lactones -INCHIKEY: JMUOPRSXUVOHFE-SYAFJHLCSA-N -SMILES: O=C(OC1CC2=CC(OC2=O)CC(=CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 183.7792329 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -214.50954 60 -214.51262 70 -214.52707 350 -214.53886 430 -214.55045 540 -214.56017 640 -214.57208 850 -214.58649 1000 -214.59438 600 -304.14377 70 - -NAME: (3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0?,?]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Terpene lactones -INCHIKEY: JMUOPRSXUVOHFE-SYAFJHLCSA-N -SMILES: O=C(OC1CC2=CC(OC2=O)CC(=CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 183.7792329 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -214.5143 110 -214.5325 400 -214.54807 510 -214.55836 370 -214.56885 540 -214.57909 890 -214.58513 1000 - -NAME: (3S,4R,8R,9E)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.0?,?]pentadeca-1(15),9-dien-3-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Terpene lactones -INCHIKEY: JMUOPRSXUVOHFE-SYAFJHLCSA-N -SMILES: O=C(OC1CC2=CC(OC2=O)CC(=CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 183.7792329 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010044; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -54.74644 50 -80.5964 60 -88.5732 60 -114.20073 60 -146.89661 60 -166.62282 60 -219.91124 150 -219.92976 170 -219.94296 260 -219.96014 330 -219.9722 310 -219.98114 400 -219.99149 430 -220.00809 850 -220.01866 1000 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Fatty acid esters -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -213.54483 460 -213.5537 650 -213.56154 670 -213.5771 1000 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Fatty acid esters -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -213.54649 550 -213.55698 590 -213.56911 1000 -213.58315 840 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Fatty acid esters -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -50.8923 60 -65.82388 60 -74.87782 70 -220.03616 60 -220.05421 320 -220.06256 450 -220.07809 620 -220.09019 740 -220.10632 1000 -296.03659 50 -409.57111 80 -429.57431 60 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QJVVGCSWIOLQDG-PROUKMOUSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 210.839809 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01247 170 -71.01249 230 -73.02816 130 -85.02817 100 -89.02308 100 -99.00745 60 -101.02311 320 -113.02318 130 -161.04457 60 -165.09116 710 -166.09453 70 -327.14487 1000 -328.14822 170 -459.18719 160 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QJVVGCSWIOLQDG-PROUKMOUSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 210.839809 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 310 -71.0125 320 -73.02816 180 -83.0125 80 -85.02818 180 -89.02309 80 -99.00748 70 -101.02311 340 -113.02318 140 -165.09109 1000 -166.09448 90 -327.14478 120 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QJVVGCSWIOLQDG-PROUKMOUSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 210.839809 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01756 110 -57.03327 70 -59.01247 590 -71.0125 430 -73.02816 180 -83.0125 100 -85.02818 230 -99.0075 60 -101.02315 130 -106.04115 100 -165.09113 1000 -166.09454 100 - -NAME: Proscillaridin -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Bufanolides and derivatives -INCHIKEY: MYEJFUXQJGHEQK-SEXHJYIHSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 215.4442243 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -78.9846 60 -79.95603 90 -94.97952 1000 -96.95882 660 -96.97528 70 -110.95677 70 -110.97453 420 -115.91952 50 -459.27509 60 - -NAME: Proscillaridin -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Bufanolides and derivatives -INCHIKEY: MYEJFUXQJGHEQK-SEXHJYIHSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 215.4442243 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 60 -78.98463 60 -79.95602 160 -94.97958 1000 -96.95881 710 -96.97532 70 -110.95679 70 -110.97449 420 -115.91946 60 - -NAME: Proscillaridin -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Bufanolides and derivatives -INCHIKEY: MYEJFUXQJGHEQK-SEXHJYIHSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 215.4442243 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 50 -63.96107 60 -79.95603 500 -94.97952 1000 -96.95882 780 -96.9753 70 -110.95679 50 -110.97453 400 -115.91946 70 - -NAME: methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 615.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: WBCMGDNFDRNGGZ-DEYYTONKSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 251.0915851 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 220 -71.01252 120 -89.02309 100 -101.02313 90 -119.04906 380 -163.03912 1000 -164.04239 80 -213.05519 90 -239.03476 50 - -NAME: methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 615.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: WBCMGDNFDRNGGZ-DEYYTONKSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 251.0915851 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 350 -71.01252 160 -89.02311 80 -101.02311 80 -119.04906 1000 -120.05235 70 -145.0284 60 -163.03912 680 -164.04236 60 -185.0601 80 -211.03949 60 -213.05518 90 - -NAME: methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 615.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: WBCMGDNFDRNGGZ-DEYYTONKSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 251.0915851 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 410 -68.99686 90 -71.01251 160 -117.03336 270 -119.04905 1000 -120.05238 70 -145.02841 80 -157.06494 70 -163.03905 80 -170.03647 80 -185.06009 70 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-[(2-methylprop-2-enoyl)oxy]-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 447.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BWAZUXQZSXFTJK-VPTIGGDOSA-N -SMILES: O=C(OC1C(OC(=O)C(=C)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 212.5233205 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -85.02818 1000 -162.83817 90 -177.05478 70 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-[(2-methylprop-2-enoyl)oxy]-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 447.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BWAZUXQZSXFTJK-VPTIGGDOSA-N -SMILES: O=C(OC1C(OC(=O)C(=C)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 212.5233205 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -85.02818 1000 -161.02341 50 -162.83813 120 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-[(2-methylprop-2-enoyl)oxy]-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 447.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BWAZUXQZSXFTJK-VPTIGGDOSA-N -SMILES: O=C(OC1C(OC(=O)C(=C)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 212.5233205 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01247 50 -85.0282 1000 -161.02342 100 -162.83815 220 -164.83513 60 - -NAME: (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 633.0733642578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O18 -Ontology: Hydrolyzable tannins -INCHIKEY: TUSDEZXZIZRFGC-ZHQJDPFESA-N -SMILES: O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O -RETENTIONTIME: -CCS: 226.2698533 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -273.00418 100 -275.01987 190 -300.99905 1000 -302.00247 150 - -NAME: (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 633.0733642578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O18 -Ontology: Hydrolyzable tannins -INCHIKEY: TUSDEZXZIZRFGC-ZHQJDPFESA-N -SMILES: O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O -RETENTIONTIME: -CCS: 226.2698533 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -245.00912 60 -273.00424 70 -275.0199 180 -300.99905 1000 -302.00256 140 - -NAME: (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 633.0733642578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H22O18 -Ontology: Hydrolyzable tannins -INCHIKEY: TUSDEZXZIZRFGC-ZHQJDPFESA-N -SMILES: O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O -RETENTIONTIME: -CCS: 226.2698533 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -125.02318 100 -145.02835 180 -147.0441 60 -157.0285 60 -161.02345 60 -163.03912 70 -173.02365 190 -175.03914 70 -185.0238 190 -189.01877 110 -191.03435 60 -201.01878 230 -203.03442 120 -217.01369 110 -229.0139 370 -245.00894 220 -257.00903 180 -258.01596 80 -275.01974 90 -283.99597 190 -299.99109 180 -300.99902 1000 -302.0025 150 - -NAME: methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylate -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: DWTRNJFPDXIFSY-LRCSWYQSSA-N -SMILES: O=C(OC)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 185.1816644 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 170 -61.98698 60 -91.02077 380 -92.02035 70 -219.84503 230 -255.23283 220 -279.85666 80 -283.11044 60 -314.16687 140 -315.19589 70 -317.21204 1000 - -NAME: methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylate -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: DWTRNJFPDXIFSY-LRCSWYQSSA-N -SMILES: O=C(OC)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 185.1816644 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 340 -61.98702 130 -74.98944 170 -83.0489 50 -91.02079 550 -92.0203 100 -93.00008 120 -93.01759 70 -94.97958 90 -219.84506 360 -255.2328 270 -279.85651 120 -283.11038 130 -314.1669 180 -315.19669 70 -317.21201 1000 - -NAME: methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylate -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: DWTRNJFPDXIFSY-LRCSWYQSSA-N -SMILES: O=C(OC)C1(C)CCCC2(C)C1CCC34CC(=C)C(CCC32)C4 -RETENTIONTIME: -CCS: 185.1816644 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01247 790 -59.96596 90 -61.98698 350 -74.98946 1000 -75.98901 170 -76.98629 120 -79.95603 80 -83.04892 80 -91.02075 640 -92.02038 130 -92.02409 50 -93.00005 680 -93.01759 80 -93.99963 130 -94.97953 260 -94.99688 70 -96.9589 50 -115.91949 90 -116.92734 100 -149.00853 60 -154.94629 60 -184.87578 160 -185.00731 440 -185.01622 90 -186.01033 310 -208.97572 210 -214.9136 160 -219.84503 590 -221.15427 170 -243.87982 140 -254.90674 70 -261.84622 80 -261.89059 160 -267.07962 70 -279.85675 280 -283.11029 170 -317.21228 160 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -78.98445 60 -79.95589 160 -80.96369 790 -94.97933 70 -110.95653 1000 -112.93582 220 -112.95229 60 -156.908 80 -223.02754 120 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98444 60 -79.95586 190 -80.96368 550 -94.97939 60 -110.95654 1000 -112.9358 180 -112.95235 50 -223.0275 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -64.95102 60 -76.95104 50 -78.98445 70 -79.95588 310 -80.96369 400 -94.97935 60 -95.93302 150 -110.95653 1000 -112.93582 120 -112.95232 50 - -NAME: (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: FIADIPXEFYWJQV-POYRUVRTSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 218.8190796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.332 1000 -470.33572 310 -471.34543 80 - -NAME: (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: FIADIPXEFYWJQV-POYRUVRTSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 218.8190796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -439.32181 70 -469.33203 1000 -470.33578 310 -471.34631 130 - -NAME: (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: FIADIPXEFYWJQV-POYRUVRTSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 218.8190796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 228 -50.00936 100 -50.35082 80 -50.44876 90 -50.48169 100 -50.56898 90 -50.6228 90 -50.68343 110 -50.78752 70 -51.57119 90 -52.28673 110 -52.61352 70 -52.92348 70 -53.10983 110 -53.55138 70 -53.98395 80 -54.02966 90 -54.21404 70 -55.72297 80 -55.94783 70 -56.12394 70 -57.37521 80 -58.21493 60 -58.9052 70 -59.0759 110 -59.1848 80 -59.52488 80 -59.54055 90 -59.59443 70 -59.66515 70 -59.81256 90 -59.86633 80 -60.04322 80 -60.27174 90 -61.10928 80 -61.16805 80 -62.01883 70 -62.06633 60 -62.4888 110 -63.1705 90 -63.17834 90 -64.27268 70 -65.52953 100 -65.83539 70 -66.21417 90 -67.90355 80 -68.04173 90 -68.30128 60 -69.8848 70 -70.67715 80 -71.4321 70 -72.7 90 -73.65065 70 -75.2084 80 -76.34455 90 -76.51344 80 -76.97869 90 -78.23759 90 -80.37975 80 -80.3887 90 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-142.42865 110 -143.98997 100 -147.74342 100 -148.53827 100 -156.07251 80 -156.92705 70 -157.67056 90 -159.8727 110 -162.68707 70 -163.75658 70 -164.99205 70 -166.39497 90 -168.02489 90 -168.99591 90 -171.28712 110 -173.43024 130 -174.2372 90 -175.4334 80 -175.79353 80 -180.6674 90 -184.2679 100 -189.90549 70 -189.93231 100 -190.72716 80 -194.76775 110 -198.92679 100 -199.14391 100 -201.55423 70 -205.40285 80 -206.84425 80 -208.86281 100 -211.52692 90 -212.92441 90 -215.99913 70 -218.22874 100 -219.46669 650 -219.47957 1000 -219.50134 150 -224.26881 100 -224.66125 70 -232.17822 90 -232.46631 80 -234.24608 80 -234.33641 90 -238.56827 80 -240.57957 80 -251.29652 100 -254.4342 90 -255.28828 100 -259.30994 100 -259.70947 100 -262.84314 90 -265.64249 110 -266.91156 80 -275.59018 110 -277.28296 100 -282.7821 90 -286.98212 100 -290.9653 80 -294.93262 80 -298.95294 110 -299.47034 80 -313.06247 70 -322.07635 110 -340.41904 70 -343.07507 120 -344.41245 130 -344.72223 80 -349.35849 70 -350.83029 110 -354.97073 90 -355.26236 90 -358.93198 90 -368.35025 100 -369.66318 90 -378.55515 70 -380.55325 120 -388.65442 120 -389.98999 80 -391.06345 90 -394.3461 80 -397.08231 100 -410.24445 110 -413.35461 80 -415.30298 110 -421.61121 80 -423.46317 110 -432.41153 70 -433.80637 80 -439.32388 130 -461.15668 110 -462.76926 100 -463.29593 70 -469.32916 230 -473.22318 90 -476.26205 80 - -NAME: (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Terpene lactones -INCHIKEY: QKYLNUXCPSRUNA-YZENIEGJSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2 -RETENTIONTIME: -CCS: 163.1731048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -205.15926 1000 -206.16257 140 -231.13882 70 -249.14941 420 -250.15308 60 -251.16525 100 - -NAME: (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Terpene lactones -INCHIKEY: QKYLNUXCPSRUNA-YZENIEGJSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2 -RETENTIONTIME: -CCS: 163.1731048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -184.00099 60 -205.15927 1000 -206.16258 140 -231.13879 60 -249.14949 100 - -NAME: (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Terpene lactones -INCHIKEY: QKYLNUXCPSRUNA-YZENIEGJSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2 -RETENTIONTIME: -CCS: 163.1731048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95608 70 -97.06464 100 -149.09618 50 -184.00096 140 -187.11211 60 -189.12775 190 -203.14363 140 -205.15924 1000 -206.16275 140 -207.17497 50 -231.13898 60 - -NAME: [(3aR,4S,6R,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Germacranolides and derivatives -INCHIKEY: JGWDBQRLOBLTHU-XHOJKXOPSA-N -SMILES: O=C(OC1CC(O)(C(=O)CC(O)C(=CC2OC(=O)C(=C)C21)C)C)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -85.0282 1000 -215.10724 100 - -NAME: [(3aR,4S,6R,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Germacranolides and derivatives -INCHIKEY: JGWDBQRLOBLTHU-XHOJKXOPSA-N -SMILES: O=C(OC1CC(O)(C(=O)CC(O)C(=CC2OC(=O)C(=C)C21)C)C)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -85.02821 1000 -215.10736 70 - -NAME: [(3aR,4S,6R,11aR)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Germacranolides and derivatives -INCHIKEY: JGWDBQRLOBLTHU-XHOJKXOPSA-N -SMILES: O=C(OC1CC(O)(C(=O)CC(O)C(=CC2OC(=O)C(=C)C21)C)C)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -85.02821 1000 - -NAME: 2-[5-[2-[2-[5-[2-[2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 767.4586791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H68O13 -Ontology: Tetracarboxylic acids and derivatives -INCHIKEY: VNBPNPCSBYXRNC-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(OC(=O)C(C)C3OC(CC3)CC(OC(=O)C(C)C4OC(CC4)CC(O)CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03323 150 -69.03327 190 -71.04892 110 -95.08533 140 -97.06463 100 -111.08028 80 -113.05958 50 -139.11172 60 -157.1225 230 -171.13821 400 -183.10194 820 -184.10538 70 -197.11771 160 -201.11266 720 -202.11607 60 -215.12839 1000 -216.13184 100 -385.22339 160 -399.23889 250 -400.2424 50 -583.34894 50 - -NAME: 2-[5-[2-[2-[5-[2-[2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 767.4586791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H68O13 -Ontology: Tetracarboxylic acids and derivatives -INCHIKEY: VNBPNPCSBYXRNC-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(OC(=O)C(C)C3OC(CC3)CC(OC(=O)C(C)C4OC(CC4)CC(O)CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03322 920 -69.03327 880 -71.0489 670 -73.02818 50 -83.04896 230 -95.08535 250 -97.06465 490 -111.08033 490 -113.05957 130 -139.07544 60 -139.11177 100 -157.12236 440 -171.13824 630 -183.10182 1000 -184.10542 60 -197.11761 120 -201.11272 720 -215.12851 810 -304.21335 70 - -NAME: 2-[5-[2-[2-[5-[2-[2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 767.4586791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H68O13 -Ontology: Tetracarboxylic acids and derivatives -INCHIKEY: VNBPNPCSBYXRNC-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(OC(=O)C(C)C3OC(CC3)CC(OC(=O)C(C)C4OC(CC4)CC(O)CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03323 1000 -69.03327 340 -71.04891 580 -83.04892 100 -97.06469 320 -111.08035 190 - -NAME: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 321.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O3 -Ontology: Diterpenoids -INCHIKEY: NSRKLZRKJJQJLD-KXBJDGJWSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CCO -RETENTIONTIME: -CCS: 189.2705226 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -276.20511 70 -321.2435 1000 -322.24695 210 - -NAME: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 321.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O3 -Ontology: Diterpenoids -INCHIKEY: NSRKLZRKJJQJLD-KXBJDGJWSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CCO -RETENTIONTIME: -CCS: 189.2705226 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -87.04385 80 -248.20998 70 -276.20502 130 -321.24335 1000 -322.24673 230 - -NAME: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 321.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O3 -Ontology: Diterpenoids -INCHIKEY: NSRKLZRKJJQJLD-KXBJDGJWSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CCO -RETENTIONTIME: -CCS: 189.2705226 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98702 90 -87.04388 1000 -88.04726 70 -96.95884 280 -219.40771 190 -248.21022 150 -260.17337 140 - -NAME: (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 581.3331298828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H50O10 -Ontology: Diterpene glycosides -INCHIKEY: LABWQTNVUKYYIP-ANNCGNFZSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C(=CC(C=C)(C)C(OC5OC(C)C(O)C(O)C5O)C4)CCC3C2(C)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 1000 -61.98701 140 -71.01253 160 -72.99179 70 -73.02818 110 -83.01254 100 -85.02821 480 -99.00751 60 -99.04389 80 -101.02315 670 -113.02322 50 -131.03389 920 -145.04956 460 -449.29105 70 - -NAME: (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 581.3331298828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H50O10 -Ontology: Diterpene glycosides -INCHIKEY: LABWQTNVUKYYIP-ANNCGNFZSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C(=CC(C=C)(C)C(OC5OC(C)C(O)C(O)C5O)C4)CCC3C2(C)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03323 50 -59.01249 1000 -61.98701 130 -71.01252 170 -72.9918 80 -73.0282 100 -83.01256 110 -85.02822 400 -97.02823 70 -99.04388 50 -101.02316 410 -131.03389 210 -145.04962 70 - -NAME: (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 581.3331298828125 -PRECURSORTYPE: [M-H]- -FORMULA: C31H50O10 -Ontology: Diterpene glycosides -INCHIKEY: LABWQTNVUKYYIP-ANNCGNFZSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C(=CC(C=C)(C)C(OC5OC(C)C(O)C(O)C5O)C4)CCC3C2(C)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01758 70 -57.03323 70 -59.01249 1000 -61.98701 230 -69.03327 100 -71.01254 190 -72.9918 100 -73.02819 70 -83.01254 80 -85.02822 250 -97.02824 60 -101.02316 120 - -NAME: [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 449.12017822265614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: ULPUBSPPYRXUOZ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -111.01881 550 -137.05971 190 -181.04979 1000 -182.05315 90 - -NAME: [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 449.12017822265614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: ULPUBSPPYRXUOZ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -111.01881 920 -122.03619 370 -137.05969 730 -138.063 60 -181.0498 1000 -182.05321 90 - -NAME: [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 449.12017822265614 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: ULPUBSPPYRXUOZ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -111.01882 500 -122.03619 1000 -123.03957 70 -137.05971 370 -181.0498 80 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 593.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O14 -Ontology: Iridoid O-glycosides -INCHIKEY: YOFHAHMLGOFXAB-OBCDOPQVSA-N -SMILES: O=C(OCC1OC(OC2OC=C(C(=O)OC)C3CC=C(CO)C23)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 257.0806814 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -68.99689 80 -101.02317 480 -123.04403 390 -164.04707 120 -190.02646 340 -205.05014 1000 -206.05342 100 -207.06578 120 -223.06084 170 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 593.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O14 -Ontology: Iridoid O-glycosides -INCHIKEY: YOFHAHMLGOFXAB-OBCDOPQVSA-N -SMILES: O=C(OCC1OC(OC2OC=C(C(=O)OC)C3CC=C(CO)C23)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 257.0806814 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -68.9969 220 -101.02317 550 -123.04403 360 -147.04408 100 -149.02339 90 -164.04697 170 -175.0029 120 -190.02657 1000 -191.02957 100 -205.05016 550 -206.05338 50 -207.06586 60 -223.06091 50 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 593.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O14 -Ontology: Iridoid O-glycosides -INCHIKEY: YOFHAHMLGOFXAB-OBCDOPQVSA-N -SMILES: O=C(OCC1OC(OC2OC=C(C(=O)OC)C3CC=C(CO)C23)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 257.0806814 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -68.9969 720 -91.01766 80 -101.02319 390 -105.03342 100 -119.0127 270 -121.02837 100 -123.04404 210 -147.00771 190 -147.0441 130 -149.02336 290 -175.00293 1000 -176.00595 80 -190.0266 890 -191.02957 80 - -NAME: (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide -PRECURSORMZ: 332.2958679199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H39NO -Ontology: N-acyl amines -INCHIKEY: PCWWIOUZYOPZHT-VBUSEHTESA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC=CCCCCC -RETENTIONTIME: -CCS: 233.639585 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -59.0125 530 -61.98702 1000 -63.96112 130 -78.98463 540 -79.95609 120 -80.96392 70 -83.04898 60 -89.02314 450 -94.97958 520 -96.95888 600 -110.95681 460 -110.97453 110 -126.09135 200 -142.97977 100 -153.07863 60 -154.0864 320 -160.84119 340 -162.83823 260 -170.08139 790 -212.95053 60 -214.92964 50 -232.92465 60 -233.1909 70 -241.00214 70 -248.08018 90 -251.13174 60 -255.23303 90 -260.95221 100 -268.09598 170 -268.5979 60 -269.24893 80 -275.89822 90 -277.89536 70 -295.22812 120 -295.86151 50 -297.24393 110 -303.06992 150 -313.23886 60 -331.08307 200 -331.16428 70 -331.24927 430 -332.1741 660 -332.25815 190 -332.67593 280 -333.17343 100 -333.20746 130 -334.01355 60 -334.23901 70 -334.27512 50 - -NAME: (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide -PRECURSORMZ: 332.2958679199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H39NO -Ontology: N-acyl amines -INCHIKEY: PCWWIOUZYOPZHT-VBUSEHTESA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC=CCCCCC -RETENTIONTIME: -CCS: 233.639585 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.0125 510 -61.98702 1000 -63.9611 220 -78.98462 480 -79.95607 280 -80.96394 100 -83.04897 70 -89.02314 400 -94.97958 580 -96.95889 750 -110.95681 420 -110.97455 100 -126.09135 550 -142.97975 60 -148.05202 100 -154.0864 220 -160.8412 310 -162.8382 230 -170.08141 420 -171.10182 70 -179.09444 60 -184.00104 170 -208.97589 60 -214.61177 70 -255.23306 60 -260.95221 60 -261.0882 50 -268.09592 460 -268.59772 150 -275.89825 70 -277.89505 60 -295.22781 60 -303.06989 90 -331.08163 90 -331.24899 100 -332.17426 110 -332.67612 50 - -NAME: (2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide -PRECURSORMZ: 332.2958679199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H39NO -Ontology: N-acyl amines -INCHIKEY: PCWWIOUZYOPZHT-VBUSEHTESA-N -SMILES: OC(=NCC(C)C)C=CC=CCCCCCCC=CCCCCC -RETENTIONTIME: -CCS: 233.639585 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -55.01763 60 -59.01251 390 -61.98702 1000 -63.96112 380 -78.95777 70 -78.98463 300 -79.95608 670 -80.96394 100 -89.02313 210 -94.97957 550 -95.93327 110 -96.95887 790 -110.95679 310 -110.97459 90 -122.03621 80 -126.09135 400 -135.04408 70 -148.05205 100 -160.84117 190 -162.83815 150 -184.00107 160 -197.00899 80 -204.01683 230 -208.97592 70 -230.94099 50 -242.86411 70 -244.8611 50 -268.09589 70 - -NAME: 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: UZXMLGUMBQQVME-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC=C(C)C -RETENTIONTIME: -CCS: 174.9116093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26425 1000 -284.26767 190 - -NAME: 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: UZXMLGUMBQQVME-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC=C(C)C -RETENTIONTIME: -CCS: 174.9116093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.2644 1000 -284.26785 190 - -NAME: 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: UZXMLGUMBQQVME-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC=C(C)C -RETENTIONTIME: -CCS: 174.9116093 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 72 -50.56762 90 -50.57827 90 -50.67344 90 -50.94679 70 -51.91005 90 -53.68329 60 -54.12755 60 -54.38715 80 -54.928 60 -56.09841 80 -59.01252 430 -60.85453 50 -61.98704 720 -63.96116 120 -67.0369 50 -67.07278 90 -68.67174 90 -69.32144 70 -71.11586 60 -71.71957 60 -74.96285 80 -77.32767 100 -78.98457 210 -79.65942 50 -82.40799 90 -83.36407 60 -83.91514 90 -90.48007 60 -90.67135 80 -93.07892 80 -93.79423 80 -97.88277 90 -102.27546 60 -104.36268 60 -105.32163 50 -105.70438 100 -106.44765 60 -107.31996 100 -112.27836 70 -113.64127 70 -120.7065 50 -121.55962 90 -128.89906 80 -130.40514 70 -135.51694 90 -138.07727 110 -157.56633 70 -167.65685 60 -176.62213 70 -183.0117 60 -188.44106 60 -197.68678 80 -198.94128 100 -211.51878 100 -214.15265 70 -219.46951 400 -224.14459 70 -224.97009 60 -250.02377 70 -252.18495 70 -252.69566 90 -272.20303 100 -275.3576 60 -278.37091 90 -282.3176 100 -283.26364 1000 -285.20419 90 -294.14523 60 -294.66507 90 -298.85367 60 -307.90485 60 -308.78522 100 - -NAME: hirsutanone -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.04877 590 -109.02806 110 -121.02805 580 -147.04381 60 -205.08604 1000 -206.08943 130 -327.1232 110 - -NAME: hirsutanone -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.04875 1000 -109.02807 110 -121.02809 770 -122.03145 50 -205.08607 250 - -NAME: hirsutanone -PRECURSORMZ: 327.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -83.04876 1000 -93.03313 130 -109.02808 100 -121.02811 760 - -NAME: 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: VANIIUGEHGLNHB-AATRIKPKSA-N -SMILES: OC1=CC=CC(C=CC=2C=C(O)C=C(OC)C2)=C1 -RETENTIONTIME: -CCS: 175.0655103 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -198.06805 100 -225.05554 130 -226.06331 570 -227.06702 90 -241.08694 1000 -242.0907 180 - -NAME: 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: VANIIUGEHGLNHB-AATRIKPKSA-N -SMILES: OC1=CC=CC(C=CC=2C=C(O)C=C(OC)C2)=C1 -RETENTIONTIME: -CCS: 175.0655103 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -181.06511 50 -197.06018 260 -198.06819 370 -199.07307 50 -225.05545 460 -226.06334 1000 -227.06702 160 -241.08698 490 -242.09081 90 - -NAME: 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: VANIIUGEHGLNHB-AATRIKPKSA-N -SMILES: OC1=CC=CC(C=CC=2C=C(O)C=C(OC)C2)=C1 -RETENTIONTIME: -CCS: 175.0655103 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -74.98948 80 -156.05713 60 -169.06512 100 -180.05724 90 -181.06519 550 -182.06892 70 -183.04443 470 -196.05244 70 -197.06017 970 -198.06825 230 -225.05539 1000 -226.06293 360 -227.06918 60 - -NAME: 7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZHQPRJMIAALFHX-ATTWWORZSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC=CC(O)(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 201.7967519 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95605 110 -91.02079 90 -108.97753 100 -183.01128 60 -311.16879 1000 -311.29568 60 -312.17224 530 -313.16531 100 - -NAME: 7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZHQPRJMIAALFHX-ATTWWORZSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC=CC(O)(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 201.7967519 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.95604 190 -91.02078 90 -94.97952 60 -96.95887 60 -108.97753 110 -183.01135 470 -184.01404 50 -311.16882 1000 -312.1723 570 -313.16376 90 - -NAME: 7-[(2E,5E)-7-hydroxy-3,7-dimethylocta-2,5-dienoxy]chromen-2-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZHQPRJMIAALFHX-ATTWWORZSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)CC=CC(O)(C)C)C=CC2C=C1 -RETENTIONTIME: -CCS: 201.7967519 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -74.98946 60 -79.95604 180 -183.01137 1000 -184.01425 190 -185.00729 90 -197.02715 50 - -NAME: [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 451.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O12 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: VNQNUULCMPXFER-XDCWJTEKSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -109.02828 170 -153.01828 1000 -154.0217 70 -297.06152 360 - -NAME: [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 451.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O12 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: VNQNUULCMPXFER-XDCWJTEKSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -109.02828 530 -153.01831 1000 -154.0217 70 -297.06171 60 - -NAME: [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 451.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O12 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: VNQNUULCMPXFER-XDCWJTEKSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -108.02049 50 -109.02828 1000 -110.03164 60 -153.01831 200 - -NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one -PRECURSORMZ: 449.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: GOTAZLUFLPHQJU-MIUGBVLSSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 222.9357938 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03332 50 -181.04979 1000 -182.05318 90 -193.04991 160 -287.09265 430 -288.09601 70 - -NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one -PRECURSORMZ: 449.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: GOTAZLUFLPHQJU-MIUGBVLSSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 222.9357938 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03336 90 -166.02625 120 -181.04988 1000 -182.05324 90 -193.05 150 -287.09265 50 - -NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one -PRECURSORMZ: 449.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: GOTAZLUFLPHQJU-MIUGBVLSSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 222.9357938 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -83.01255 350 -93.03336 270 -124.01543 230 -138.03113 130 -139.03917 60 -152.01059 250 -165.01852 120 -166.02634 1000 -167.02957 80 -178.02664 70 -181.04997 610 -182.05334 60 -193.05008 80 - -NAME: 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid -PRECURSORMZ: 332.9807434082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H7ClO7 -Ontology: Anthracenecarboxylic acids -INCHIKEY: JGHTWRZCNLXYPF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -332.98087 1000 -333.98431 160 -334.97784 170 - -NAME: 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid -PRECURSORMZ: 332.9807434082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H7ClO7 -Ontology: Anthracenecarboxylic acids -INCHIKEY: JGHTWRZCNLXYPF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -197.02377 170 -225.01889 570 -226.02222 60 -253.01416 80 -260.99612 60 -269.00928 180 -288.99097 150 -297.00415 140 -332.98099 1000 -333.98441 160 -334.97757 180 - -NAME: 6-chloro-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid -PRECURSORMZ: 332.9807434082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H7ClO7 -Ontology: Anthracenecarboxylic acids -INCHIKEY: JGHTWRZCNLXYPF-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C3=C(O)C(Cl)=C(O)C=C3C(=O)C2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -141.03346 80 -169.02856 360 -197.02383 1000 -198.02711 100 -225.01898 550 -226.02223 60 - -NAME: (1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0?,?.0?,?]pentadecan-2-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Fatty acid esters -INCHIKEY: RKAXEWSQYMGBAP-LOGVKIPNSA-N -SMILES: O=C1OC2C(O)C(=C)C3OC3C4OC4(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01248 160 -61.98699 350 -83.04893 140 -85.02818 60 -89.02309 150 -91.02077 60 -92.92672 350 -93.03326 50 -94.92379 320 -94.97954 50 -96.92084 70 -96.95881 60 -99.04386 1000 -107.049 130 -109.06461 90 -111.04392 70 -119.9458 230 -121.06467 60 -121.94285 100 -128.03412 110 -146.96487 100 -146.98199 110 -149.05975 50 -225.00728 50 -282.99518 50 -293.1792 120 -358.0145 110 -359.01373 70 - -NAME: (1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0?,?.0?,?]pentadecan-2-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Fatty acid esters -INCHIKEY: RKAXEWSQYMGBAP-LOGVKIPNSA-N -SMILES: O=C1OC2C(O)C(=C)C3OC3C4OC4(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01248 240 -61.98699 740 -78.98459 60 -80.9639 60 -83.04893 210 -85.02816 70 -89.0231 270 -91.02077 80 -92.92672 510 -93.03326 80 -94.9238 440 -94.97954 100 -95.04893 50 -96.92081 90 -96.95882 170 -97.02821 50 -99.04386 1000 -107.04902 190 -109.06465 110 -111.04393 60 -119.94582 230 -121.0647 90 -121.94289 90 -128.03415 180 -133.06479 70 -146.96487 50 -146.98198 80 -225.00722 80 -226.00714 60 -268.94345 60 -282.99521 70 -284.97473 60 -293.17929 110 -359.99313 50 - -NAME: (1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0?,?.0?,?]pentadecan-2-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Fatty acid esters -INCHIKEY: RKAXEWSQYMGBAP-LOGVKIPNSA-N -SMILES: O=C1OC2C(O)C(=C)C3OC3C4OC4(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01249 220 -61.98699 1000 -63.96107 70 -74.98944 80 -78.98458 50 -79.95604 100 -80.96388 60 -83.04893 140 -89.02309 260 -92.92671 340 -93.00005 90 -93.03326 80 -94.92379 300 -94.97952 120 -96.92081 60 -96.95882 320 -99.04386 300 -107.049 160 -109.06464 60 -119.94582 50 -121.06474 60 -128.03415 110 -208.97577 140 -209.9753 80 -210.97232 50 -268.94345 130 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.01547 1000 -149.01888 80 -180.00569 80 -254.05827 460 -255.06178 70 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -108.02048 90 -120.02046 70 -135.0076 80 -148.01549 1000 -149.01891 80 -180.00566 90 -254.05847 80 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -91.01766 950 -92.02549 850 -95.01261 290 -108.02046 730 -119.04904 200 -120.02045 300 -135.00758 540 -145.02844 70 -148.01549 1000 -149.01889 80 -153.01823 50 -180.00575 80 -253.05052 80 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Hydroxycinnamic acid glycosides -INCHIKEY: IAVJHQVGTRSIOM-UVMZMRPTSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.2993472 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04902 70 -145.0284 1000 -146.03171 90 -163.03908 190 -265.07187 50 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Hydroxycinnamic acid glycosides -INCHIKEY: IAVJHQVGTRSIOM-UVMZMRPTSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.2993472 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03336 120 -119.04902 150 -145.02843 1000 -146.03169 90 -163.03918 120 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Hydroxycinnamic acid glycosides -INCHIKEY: IAVJHQVGTRSIOM-UVMZMRPTSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.2993472 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03341 1000 -118.03679 70 -119.04902 270 -145.02843 950 -146.03171 80 - -NAME: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QTSQCCVLTMKKDP-SFDCQRBFSA-N -SMILES: O=C(O)C(=C)C1CCC2(C)CCCC(=C)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -97.06461 60 -205.15923 1000 -206.16252 140 -231.13881 50 -249.14934 930 -250.15277 150 - -NAME: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QTSQCCVLTMKKDP-SFDCQRBFSA-N -SMILES: O=C(O)C(=C)C1CCC2(C)CCCC(=C)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -97.06462 70 -135.08043 120 -205.15923 1000 -206.16251 150 -249.14937 230 - -NAME: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QTSQCCVLTMKKDP-SFDCQRBFSA-N -SMILES: O=C(O)C(=C)C1CCC2(C)CCCC(=C)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -97.06461 140 -135.0804 1000 -136.08376 90 -189.12793 70 -205.15921 580 -206.1627 90 - -NAME: (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: Hydrolyzable tannins -INCHIKEY: SFLVCICJLIKJKU-QKYBYQKWSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -153.05469 170 -197.04489 1000 -198.04825 90 - -NAME: (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: Hydrolyzable tannins -INCHIKEY: SFLVCICJLIKJKU-QKYBYQKWSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -121.02827 430 -138.0311 60 -153.05469 860 -154.05809 60 -182.0213 120 -197.04489 1000 -198.04825 90 - -NAME: (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: Hydrolyzable tannins -INCHIKEY: SFLVCICJLIKJKU-QKYBYQKWSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -89.00197 80 -106.00481 100 -121.02832 1000 -122.03169 70 -123.00756 70 -138.0311 80 -153.05469 220 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.01495361328114 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: Diphenylethers -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -319.00082 100 -337.97504 70 -362.01947 1000 -363.02298 150 -364.01617 140 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.01495361328114 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: Diphenylethers -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -275.0112 90 -291.0061 90 -294.95648 60 -303.00601 140 -319.00089 1000 -320.00433 130 -320.99765 130 -337.97485 90 -346.99567 70 -362.01935 980 -363.02298 140 -364.01648 130 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.01495361328114 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: Diphenylethers -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -202.98969 50 -230.9846 90 -231.99255 230 -258.97989 300 -259.9873 90 -260.99496 80 -275.01108 340 -286.97458 160 -291.00604 250 -294.9563 120 -303.00586 120 -319.00076 1000 -320.00397 120 -320.99771 120 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.02753 1000 -301.03101 160 -315.05115 740 -316.05441 130 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.0249 90 -299.01984 80 -300.02753 1000 -301.03107 150 -315.05109 80 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -227.03471 60 -243.02963 220 -255.02977 450 -256.03314 60 -271.02484 1000 -272.02841 150 -299.01974 60 -300.0274 310 - -NAME: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Linear diarylheptanoids -INCHIKEY: NORHBOUZICGKOK-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.0333 190 -121.02831 120 -191.10704 270 -207.10216 1000 -208.1055 120 -219.1022 120 -313.14474 530 -314.14816 110 - -NAME: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Linear diarylheptanoids -INCHIKEY: NORHBOUZICGKOK-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.03331 170 -121.02832 100 -122.03619 70 -191.10704 250 -207.10217 1000 -208.1055 130 -219.10222 60 - -NAME: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 313.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O4 -Ontology: Linear diarylheptanoids -INCHIKEY: NORHBOUZICGKOK-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.0333 310 -106.04124 110 -108.02047 160 -121.02839 150 -122.0362 1000 -123.03951 60 -135.04407 60 -137.05978 80 -183.01146 60 -191.10713 160 -207.10223 650 -208.10568 80 - -NAME: (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxypropan-1-one -PRECURSORMZ: 451.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O11 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: LNVWGAALAQOWHF-IUOSPEFCSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 220.1981144 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -123.04399 50 -151.03911 170 -161.02353 340 -163.03915 110 -179.03415 80 -181.04984 100 -191.03427 280 -209.04504 1000 -210.04843 100 -221.04512 190 -239.0558 390 -313.07184 60 -331.0824 100 - -NAME: (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxypropan-1-one -PRECURSORMZ: 451.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O11 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: LNVWGAALAQOWHF-IUOSPEFCSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 220.1981144 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -109.0283 120 -123.04398 360 -135.04404 170 -137.05971 120 -148.01546 90 -151.03903 390 -161.02344 520 -163.03918 740 -164.04231 60 -165.05479 70 -167.03412 100 -179.03423 160 -181.04985 120 -191.03432 1000 -192.03761 90 -193.05 110 -203.03441 80 -207.02945 60 -209.04504 860 -210.04851 80 -221.04518 540 -222.04843 60 -239.05583 290 - -NAME: (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxypropan-1-one -PRECURSORMZ: 451.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O11 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: LNVWGAALAQOWHF-IUOSPEFCSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 220.1981144 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -91.05405 60 -95.01258 60 -109.0283 220 -119.04909 90 -121.02831 150 -123.04398 690 -133.02844 100 -135.04404 1000 -136.04721 70 -137.05969 260 -147.04413 60 -148.01561 330 -149.02379 80 -150.03143 80 -151.03912 200 -161.02351 330 -162.03186 120 -163.03914 890 -164.0425 80 -165.05479 80 -175.03925 100 -179.03418 60 -191.03433 260 -193.04991 60 -203.03444 50 -221.0451 70 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 320 -71.01252 190 -89.02312 130 -293.04587 1000 -294.04916 170 -311.05646 120 -323.05627 80 -341.06686 90 -413.0882 190 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 400 -71.01252 190 -89.02312 70 -269.04578 70 -282.05331 70 -293.04587 1000 -294.04922 170 -311.05637 110 -323.05621 70 -341.06689 50 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01251 980 -71.01252 350 -117.03346 380 -131.0127 220 -161.02345 60 -173.02357 150 -175.00281 640 -269.04581 120 -281.0455 210 -282.05255 90 -283.06128 200 -293.04587 1000 -294.04904 160 -295.06125 90 - -NAME: dabinol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: MYQAATJJIDGOMQ-AYPBNUJASA-N -SMILES: O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 218.0618861 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -61.98701 60 -94.97955 80 -96.95882 60 -121.02834 70 -138.03117 130 -163.07552 70 -173.05991 100 -177.01845 110 -192.04205 1000 -193.04535 100 -201.09149 50 -207.06573 420 -216.04257 50 -217.05045 100 -245.08189 50 -255.23294 100 -283.26428 100 -325.18436 50 -339.19998 70 -343.08234 50 -367.08267 90 -395.07709 150 -395.11322 60 -397.09259 80 -409.12946 60 -410.10086 190 -412.11646 60 -424.11221 50 -425.08905 50 -425.12454 680 -425.2572 80 -426.12787 170 -427.10385 70 -427.13928 360 - -NAME: dabinol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: MYQAATJJIDGOMQ-AYPBNUJASA-N -SMILES: O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 218.0618861 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.98702 70 -94.97958 80 -96.95887 110 -121.02832 80 -123.00757 80 -136.0155 60 -138.03114 100 -163.07544 60 -173.05994 130 -177.01854 530 -192.04222 1000 -193.04529 90 -207.06578 90 -215.03465 60 -216.04253 70 -217.05031 320 -219.06596 130 -255.23297 90 -283.26434 80 -339.20004 60 -367.08234 120 -395.07718 160 -395.11328 60 -397.09293 80 -410.10013 60 -425.12427 80 -427.13962 50 - -NAME: dabinol -PRECURSORMZ: 425.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: MYQAATJJIDGOMQ-AYPBNUJASA-N -SMILES: O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: 218.0618861 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01251 50 -61.98702 90 -63.96109 50 -79.95603 100 -89.0384 60 -94.97958 90 -96.95887 160 -108.02047 60 -109.02828 120 -121.02834 110 -123.00761 180 -123.04402 50 -130.04131 130 -133.02838 340 -143.04919 60 -145.02844 110 -145.0648 100 -149.02338 220 -158.03641 120 -159.04446 90 -161.02345 90 -173.06001 120 -177.01846 1000 -178.02155 80 -183.01146 120 -187.03931 60 -189.05508 50 -192.04221 180 -217.05035 190 -219.06598 70 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate -PRECURSORMZ: 527.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O12 -Ontology: Phenolic glycosides -INCHIKEY: CIQDSZUZMUTHGY-FUFTYFEXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -175.00282 80 -269.04575 1000 -270.04907 150 -287.05621 260 -311.05643 160 -317.06674 80 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate -PRECURSORMZ: 527.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O12 -Ontology: Phenolic glycosides -INCHIKEY: CIQDSZUZMUTHGY-FUFTYFEXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -93.03329 80 -131.01268 60 -149.02341 90 -175.00276 450 -193.01361 60 -217.01381 60 -245.04546 60 -269.04581 1000 -270.0491 150 -287.05627 240 -311.05652 90 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate -PRECURSORMZ: 527.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O12 -Ontology: Phenolic glycosides -INCHIKEY: CIQDSZUZMUTHGY-FUFTYFEXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -65.00196 60 -93.0333 460 -97.02822 60 -103.01776 200 -107.01264 50 -117.03344 190 -121.0284 100 -125.02328 130 -131.01271 960 -132.01616 70 -137.02333 130 -149.02339 290 -151.00267 70 -161.02347 250 -175.00284 1000 -176.00626 90 -193.01369 60 -241.05064 80 -269.04562 160 - -NAME: [5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 425.1817016601562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O9 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: KCSPYQSCNFOIII-UHFFFAOYSA-N -SMILES: O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)OC)C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -80.96388 140 -94.97958 260 -96.95883 360 -110.97453 100 -126.95181 130 -131.03389 110 -427.1647 1000 - -NAME: [5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 425.1817016601562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O9 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: KCSPYQSCNFOIII-UHFFFAOYSA-N -SMILES: O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)OC)C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 70 -79.95604 100 -80.96387 220 -94.97958 270 -96.95885 1000 -110.97453 90 -126.95181 110 -131.03387 60 -427.16467 340 - -NAME: [5-formyl-4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 425.1817016601562 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O9 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: KCSPYQSCNFOIII-UHFFFAOYSA-N -SMILES: O=CC1CCC(O)C2(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)OC)C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01251 70 -79.95606 260 -80.96389 260 -94.97958 210 -96.95882 1000 -110.97455 50 - -NAME: 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpenoids -INCHIKEY: ALGYTGOYQATWBA-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 190.8746543 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -331.19165 1000 -332.19485 210 - -NAME: 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpenoids -INCHIKEY: ALGYTGOYQATWBA-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 190.8746543 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -331.19162 1000 -332.19516 210 - -NAME: 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpenoids -INCHIKEY: ALGYTGOYQATWBA-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: 190.8746543 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03325 200 -227.1438 210 -255.13892 210 -313.181 90 -331.19159 1000 -332.19516 200 - -NAME: 2,4-dihydroxy-5-methoxy-1'',6'',8''-trimethyldispiro[bis(oxolane)-3,2':5',7''-[3]oxatricyclo[6.3.1.0?,??]dodecane]-2''-one -PRECURSORMZ: 395.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O7 -Ontology: O-glycosyl compounds -INCHIKEY: JFEFKYNVTFPFRI-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C)C3(OC4(CC3)C(O)OC(OC)C4O)C5(C)CCCC1(C)C25 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01252 1000 -83.04892 60 -99.04391 80 -127.03893 80 -305.17596 110 -395.2077 180 -397.22345 60 - -NAME: 2,4-dihydroxy-5-methoxy-1'',6'',8''-trimethyldispiro[bis(oxolane)-3,2':5',7''-[3]oxatricyclo[6.3.1.0?,??]dodecane]-2''-one -PRECURSORMZ: 395.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O7 -Ontology: O-glycosyl compounds -INCHIKEY: JFEFKYNVTFPFRI-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C)C3(OC4(CC3)C(O)OC(OC)C4O)C5(C)CCCC1(C)C25 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -71.01252 1000 -83.04892 80 -99.0439 110 - -NAME: 2,4-dihydroxy-5-methoxy-1'',6'',8''-trimethyldispiro[bis(oxolane)-3,2':5',7''-[3]oxatricyclo[6.3.1.0?,??]dodecane]-2''-one -PRECURSORMZ: 395.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O7 -Ontology: O-glycosyl compounds -INCHIKEY: JFEFKYNVTFPFRI-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C)C3(OC4(CC3)C(O)OC(OC)C4O)C5(C)CCCC1(C)C25 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03325 70 -71.0125 1000 -81.03328 90 -83.04893 80 -99.0439 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: 2'-Hydroxychalcones -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03331 60 -195.08089 330 -221.06047 70 -223.07593 1000 -224.07935 160 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: 2'-Hydroxychalcones -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.03332 260 -117.03336 100 -145.02847 70 -147.04411 120 -193.06516 90 -195.08087 1000 -196.08418 150 -204.05743 70 -205.06561 80 -221.06047 160 -222.06824 60 -223.07597 820 -224.07933 130 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: 2'-Hydroxychalcones -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.0333 810 -101.03844 230 -117.03342 320 -121.02836 60 -145.02841 110 -147.04413 190 -193.06528 420 -194.06839 60 -195.08087 1000 -196.08432 150 -204.05762 120 -221.06039 120 -223.07611 120 - -NAME: (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: YURJSTAIMNSZAE-ILDRPQKSSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(O)C(O)C1O -RETENTIONTIME: -CCS: 242.5476343 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0125 1000 -71.01254 920 -73.02819 190 -83.01259 80 -85.02822 310 -89.02316 500 -95.01258 90 -99.00752 80 -101.02319 650 -113.02322 440 -119.0338 140 -161.04466 110 -475.37924 220 -476.38266 60 -637.43323 50 - -NAME: (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: YURJSTAIMNSZAE-ILDRPQKSSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(O)C(O)C1O -RETENTIONTIME: -CCS: 242.5476343 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03324 50 -59.01251 1000 -71.01254 790 -73.0282 140 -83.01257 90 -85.02821 340 -89.02315 180 -95.01257 80 -101.02319 330 -113.02326 220 -391.28564 50 -475.37961 60 - -NAME: (2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: YURJSTAIMNSZAE-ILDRPQKSSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(O)C(O)C1O -RETENTIONTIME: -CCS: 242.5476343 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03325 70 -59.01251 1000 -71.01254 550 -73.02821 70 -83.01257 60 -85.02821 240 -101.02319 70 - -NAME: [4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: NOGWCMMYTAXOCY-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=O)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03324 120 -101.0232 110 -113.02325 90 -131.03386 1000 -132.03722 50 - -NAME: [4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: NOGWCMMYTAXOCY-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=O)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03324 450 -69.03326 90 -85.02819 150 -101.02319 230 -113.02325 170 -131.03387 1000 -132.0372 50 - -NAME: [4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 411.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O9 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: NOGWCMMYTAXOCY-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=O)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03324 1000 -69.03326 180 -71.01254 90 -85.0282 210 -101.02317 140 -113.02325 100 -131.03387 230 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 707.2556762695312 -PRECURSORTYPE: 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100 -667.19513 100 -687.69684 100 -692.98657 100 -696.74109 100 -699.74774 110 -708.28345 120 -709.23895 110 -709.29016 130 -709.41284 160 -709.48328 300 -709.65649 120 -709.74603 100 -709.82526 120 -709.8692 120 -710.72217 90 -712.40204 100 -715.38043 100 -717.12256 90 -721.49176 90 -722.7948 100 -722.81006 90 -722.83728 90 -725.70117 90 -727.02948 90 -731.42773 100 -731.97125 100 -736.39575 120 -739.7171 90 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 707.2556762695312 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O16 -Ontology: Lignan glycosides -INCHIKEY: FUBVFOMIYZMXCB-DWHCWPPGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(O)C(OC)=C5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 81 -57.21821 50 -57.47432 50 -64.59831 50 -67.04168 50 -68.66258 50 -71.45143 50 -75.19941 50 -78.41972 60 -80.79361 50 -80.92986 80 -81.2515 50 -99.73631 70 -100.66074 60 -102.21384 50 -103.69443 80 -104.80643 50 -105.10043 50 -106.24802 50 -111.41247 60 -115.08623 80 -118.254 50 -122.80925 50 -141.50241 50 -141.90363 50 -144.84285 50 -148.87074 50 -149.45427 50 -151.43636 50 -165.21622 90 -170.94862 50 -187.49936 80 -187.54471 50 -202.02409 50 -207.04036 50 -213.88783 50 -219.82466 110 -219.84032 250 -219.84322 230 -219.8604 320 -219.87175 220 -219.88875 370 -219.9016 490 -219.91928 570 -219.92952 930 -219.94003 1000 -219.95097 450 -227.43086 50 -228.24483 50 -232.53955 60 -233.508 50 -241.31407 50 -244.85989 50 -252.32555 50 -267.01077 50 -269.8685 80 -273.65744 50 -306.79761 50 -307.49808 50 -313.57358 50 -322.64484 50 -327.78149 50 -362.61469 50 -393.84955 50 -424.82858 60 -454.94131 50 -493.16849 50 -547.89716 60 -551.85681 50 -554.50964 50 -567.94263 50 -578.36157 50 -585.56152 50 -591.77747 50 -612.5163 60 -621.15192 60 -682.98517 50 -689.55103 60 -698.88928 50 -703.8454 50 -711.2168 50 -721.03381 50 - -NAME: 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 461.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O9 -Ontology: Linear diarylheptanoids -INCHIKEY: KQQLSXWIDDTWRR-WUOZLOAJSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 214.2996778 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.04894 390 -121.02831 270 -189.09146 1000 -190.09483 120 -205.08647 140 -311.12903 240 -312.13269 50 -331.1553 100 -463.19766 90 - -NAME: 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 461.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O9 -Ontology: Linear diarylheptanoids -INCHIKEY: KQQLSXWIDDTWRR-WUOZLOAJSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 214.2996778 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01251 60 -83.04894 1000 -121.02837 260 -147.04413 50 -189.0914 380 -205.0865 50 -331.15546 90 - -NAME: 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 461.18170166015614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O9 -Ontology: Linear diarylheptanoids -INCHIKEY: KQQLSXWIDDTWRR-WUOZLOAJSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 214.2996778 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01251 70 -83.04894 1000 -93.03332 50 -121.02837 180 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: XTMCUUVQSGQNSI-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=C)C(O)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -213.55788 820 -213.56979 1000 -213.57765 800 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: XTMCUUVQSGQNSI-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=C)C(O)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -94.97939 90 -213.56877 1000 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: XTMCUUVQSGQNSI-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=C)C(O)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 119 -50.11455 50 -50.38477 50 -53.49335 50 -55.39766 50 -61.16772 50 -62.76463 60 -64.03175 50 -64.48653 50 -65.78274 50 -66.058 50 -69.21647 60 -70.54504 70 -70.58855 50 -72.06194 60 -73.38406 50 -74.14764 50 -76.05995 60 -77.98274 50 -78.35678 50 -79.04906 50 -79.50806 50 -80.15863 60 -82.34708 50 -84.05001 50 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-298.80301 50 -300.62827 60 -301.9245 50 -317.3714 60 -328.90179 50 -334.39352 50 -348.22272 50 -353.60056 60 -369.37482 50 -373.87659 60 -384.00299 60 -384.755 60 -402.84521 50 -408.88159 60 -410.13553 60 -425.14441 60 -429.96066 50 -444.06528 50 -465.7309 60 -467.23322 60 -472.29584 50 -472.74329 60 -477.70349 60 - -NAME: isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01746 100 -119.0488 1000 -120.05212 80 -135.00732 810 -136.01065 50 -153.01796 200 -255.06561 200 - -NAME: isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.01746 200 -119.0488 1000 -120.05212 80 -135.00732 390 -153.01793 80 - -NAME: isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.01744 290 -119.04879 1000 -120.05215 80 -135.00737 70 - -NAME: (2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: O-glycosyl compounds -INCHIKEY: REHZVRNVHQFBAF-YLHHEPAUSA-N -SMILES: OC1=CC=C(C=C1OC)C(CO)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 196.3768237 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01252 1000 -64.9512 70 -71.01254 520 -78.96688 70 -79.95606 230 -80.96388 220 -85.02821 60 -89.02314 490 -94.9796 250 -95.9155 70 -96.95888 110 -101.0232 270 -108.97758 100 -110.93911 190 -110.95683 740 -112.9361 280 -113.02327 200 -119.03381 130 -156.90834 60 -164.047 290 -179.07054 270 -202.93288 150 - -NAME: (2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: O-glycosyl compounds -INCHIKEY: REHZVRNVHQFBAF-YLHHEPAUSA-N -SMILES: OC1=CC=C(C=C1OC)C(CO)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 196.3768237 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01252 1000 -64.9512 110 -71.01254 450 -76.95123 60 -78.96688 110 -78.98463 50 -79.95605 240 -80.96388 210 -85.0282 80 -89.02314 190 -94.97961 210 -95.91547 70 -96.95885 110 -101.02319 130 -108.97761 80 -110.93909 200 -110.95683 700 -112.93613 230 -113.02325 100 -164.04698 370 -179.0705 70 -202.933 60 - -NAME: (2R,3R,4S,5S,6R)-2-[3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: O-glycosyl compounds -INCHIKEY: REHZVRNVHQFBAF-YLHHEPAUSA-N -SMILES: OC1=CC=C(C=C1OC)C(CO)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 196.3768237 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01251 1000 -63.94332 70 -63.96109 60 -64.95119 200 -71.01254 340 -76.95124 90 -78.9669 190 -78.98465 60 -79.95608 390 -80.96391 190 -85.02821 100 -94.97959 220 -95.91553 80 -95.93324 90 -96.95883 140 -110.93906 120 -110.95683 670 -112.93604 140 -135.04414 60 -149.02347 140 -164.04706 190 - -NAME: 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: FFDNVMGPKVVVOG-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1C(O)CC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 163.7318602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -177.12761 70 -191.14343 120 -203.14362 60 -205.12291 50 -221.15434 1000 -222.15768 150 -265.14478 250 - -NAME: 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: FFDNVMGPKVVVOG-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1C(O)CC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 163.7318602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -69.03326 100 -97.02826 180 -177.12761 330 -191.14342 460 -192.14671 60 -193.15912 120 -203.14363 180 -205.12294 220 -221.15436 1000 -222.1577 150 -265.14481 50 - -NAME: 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: FFDNVMGPKVVVOG-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1C(O)CC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: 163.7318602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -69.03326 850 -80.02547 60 -95.04897 90 -96.9588 60 -97.02826 450 -109.06471 160 -121.0647 70 -123.08035 130 -135.08043 70 -161.09622 310 -163.11191 170 -175.11197 260 -177.12764 1000 -178.13098 120 -187.11215 50 -188.11995 60 -191.14342 850 -192.14677 110 -193.15924 120 -203.14365 200 -205.12296 610 -206.12677 70 -221.15443 180 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[6-[4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 765.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H46O18 -Ontology: Lignan glycosides -INCHIKEY: PYWZXKKFHNJUIQ-WRCGPABWSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(COC(=O)C)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -136.01555 70 -151.03914 1000 -152.04247 70 -342.1109 50 -357.13464 570 -358.13803 110 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[6-[4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 765.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H46O18 -Ontology: Lignan glycosides -INCHIKEY: PYWZXKKFHNJUIQ-WRCGPABWSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(COC(=O)C)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -136.01555 280 -151.03908 1000 -152.04245 70 -342.11121 60 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[6-[4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate -PRECURSORMZ: 765.2611083984375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H46O18 -Ontology: Lignan glycosides -INCHIKEY: PYWZXKKFHNJUIQ-WRCGPABWSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=C2OC)C3OCC4C(OCC34)C5=CC=C(OC6OC(COC(=O)C)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.95883 60 -121.02834 80 -136.0155 1000 -137.01862 60 -151.03915 330 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Linear diarylheptanoids -INCHIKEY: NOFGKTVEZONBCG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCC(O)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03323 60 -109.02833 80 -121.02835 200 -165.05475 1000 -166.05817 90 -179.07053 330 -223.09731 80 -345.13467 100 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Linear diarylheptanoids -INCHIKEY: NOFGKTVEZONBCG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCC(O)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03324 210 -83.04892 60 -109.02831 150 -121.02834 660 -165.05475 1000 -166.05817 90 -179.07053 190 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Linear diarylheptanoids -INCHIKEY: NOFGKTVEZONBCG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCC(O)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03324 350 -83.04893 90 -93.03332 90 -109.02834 180 -121.02835 1000 -122.03169 70 -165.05478 140 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 697.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O14 -Ontology: Linear diarylheptanoids -INCHIKEY: QXXKEARZEYWTST-QLHFFRPFSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C(O)=C2)CCC3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 302.5496913 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -83.04894 140 -109.02827 60 -121.02829 210 -147.04417 90 -179.07063 100 -203.07085 90 -205.08641 1000 -206.0899 120 -325.10815 60 -327.12378 810 -328.12732 160 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 697.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O14 -Ontology: Linear diarylheptanoids -INCHIKEY: QXXKEARZEYWTST-QLHFFRPFSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C(O)=C2)CCC3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 302.5496913 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -83.04893 860 -109.02832 160 -121.02833 940 -122.03168 50 -135.04408 80 -147.04414 140 -179.07054 60 -203.07083 150 -205.08656 1000 -206.05811 70 -206.08998 110 -327.12405 110 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 697.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O14 -Ontology: Linear diarylheptanoids -INCHIKEY: QXXKEARZEYWTST-QLHFFRPFSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C(O)=C2)CCC3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 302.5496913 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -83.04893 1000 -93.03331 130 -109.02831 140 -121.02833 930 -122.03166 60 -135.04411 100 -147.04417 70 -149.05974 80 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 621.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H38O11 -Ontology: Curcuminoids -INCHIKEY: MHWAHKIDOYBXCN-FHVVLDLYSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 273.8706407 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -83.04895 90 -119.0491 210 -145.0285 330 -161.05997 310 -163.0392 1000 -164.04259 80 -177.05499 210 -187.03943 60 -189.09149 220 -205.05008 750 -206.05353 80 -235.06097 290 -265.07184 840 -266.07523 100 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 621.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H38O11 -Ontology: Curcuminoids -INCHIKEY: MHWAHKIDOYBXCN-FHVVLDLYSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 273.8706407 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01253 90 -71.01252 50 -83.04897 250 -119.04907 630 -133.0648 130 -145.02852 740 -146.03174 60 -161.05997 740 -162.06335 60 -163.03925 1000 -164.04251 80 -177.05499 210 -189.09148 90 -205.05008 510 -206.05353 50 -265.0719 150 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 621.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H38O11 -Ontology: Curcuminoids -INCHIKEY: MHWAHKIDOYBXCN-FHVVLDLYSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 273.8706407 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010830; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01253 150 -71.0125 60 -83.04898 230 -93.03332 60 -117.0334 370 -118.04119 50 -119.04909 1000 -120.05235 70 -132.05698 90 -133.06477 340 -145.02852 980 -146.03177 70 -161.05997 250 -163.03926 140 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: Curcuminoids -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 50 -83.04893 410 -189.09143 1000 -190.09491 110 -205.08646 70 -206.05791 140 -207.06587 290 -221.08147 300 -249.07681 70 -295.13391 60 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: Curcuminoids -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01252 60 -83.04894 1000 -149.05971 80 -189.09138 350 -206.05804 340 -207.06619 110 -221.08162 110 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: Curcuminoids -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 50 -83.04894 1000 -134.03621 90 -149.05972 380 -191.03433 110 -206.05798 70 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 681.167236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O18 -Ontology: Flavonoid O-glycosides -INCHIKEY: KBHXFAMQPPWLFT-NUXWGMRISA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(O)C=3OC(=C(O)C(=O)C23)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -316.02243 120 -330.03815 380 -331.04596 1000 -332.04941 150 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 681.167236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O18 -Ontology: Flavonoid O-glycosides -INCHIKEY: KBHXFAMQPPWLFT-NUXWGMRISA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(O)C=3OC(=C(O)C(=O)C23)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 60 -139.00262 80 -164.98209 70 -165.9899 170 -166.99782 60 -271.02484 60 -287.0199 70 -315.01468 210 -316.02219 880 -317.0256 120 -329.03003 50 -330.03799 460 -331.04584 1000 -332.04929 150 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 681.167236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O18 -Ontology: Flavonoid O-glycosides -INCHIKEY: KBHXFAMQPPWLFT-NUXWGMRISA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(O)C=3OC(=C(O)C(=O)C23)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010860; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.0125 90 -65.00193 210 -82.00471 60 -109.99976 890 -111.00753 230 -123.00761 60 -136.98691 170 -137.9948 400 -139.00262 730 -149.02342 140 -164.98193 210 -165.98984 1000 -166.9985 200 -171.04416 60 -178.99771 50 -183.01134 50 -187.03934 100 -199.03944 70 -215.03444 70 -231.02956 60 -242.02196 70 -243.02982 160 -258.01703 100 -259.02441 50 -271.02496 140 -286.01178 50 -287.01974 170 -316.02246 320 - -NAME: (2Z)-2-benzylidene-6-methoxy-1-benzofuran-3(2H)-one -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: Aurone flavonoids -INCHIKEY: LKWWJGGLULNRBP-DHDCSXOGSA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.733899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01236 110 -61.98686 180 -78.95757 80 -78.98444 60 -79.95587 1000 -80.9637 180 -89.0229 90 -96.95863 220 -120.95866 60 -130.94231 120 -145.96579 60 -165.9557 130 -167.03371 270 -171.10144 110 -184.99773 160 -185.50009 80 -188.11032 140 -218.9426 100 -249.07816 130 -249.15091 250 -249.57913 120 -250.14349 470 -251.09523 70 -251.13116 290 -251.1472 90 -252.07277 190 -252.09967 50 -253.08698 90 -253.21669 500 - -NAME: (2Z)-2-benzylidene-6-methoxy-1-benzofuran-3(2H)-one -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: Aurone flavonoids -INCHIKEY: LKWWJGGLULNRBP-DHDCSXOGSA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.733899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01236 100 -61.98687 130 -78.95757 90 -79.95587 1000 -80.96369 150 -89.0229 70 -96.95863 310 -108.02017 60 -123.0437 70 -130.94229 90 -165.95569 60 -167.03369 130 -171.10139 60 -184.99757 180 -185.49985 100 -205.15875 80 -249.15094 90 -250.14386 350 -251.1312 90 -251.14742 60 -253.21672 110 - -NAME: (2Z)-2-benzylidene-6-methoxy-1-benzofuran-3(2H)-one -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: Aurone flavonoids -INCHIKEY: LKWWJGGLULNRBP-DHDCSXOGSA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.733899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01236 110 -61.98687 120 -78.95757 80 -79.95588 1000 -80.9637 120 -81.95168 60 -96.95863 310 -108.0202 170 -184.99771 60 -250.14426 80 - -NAME: silybin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -125.023 1000 -126.02634 50 -151.0024 130 -152.01022 250 -178.99742 270 -179.0701 50 -180.00594 80 -215.03401 50 -229.04977 60 -257.0451 70 -273.0401 130 -284.03195 60 -301.03479 220 - -NAME: silybin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03309 100 -83.01233 50 -124.01513 80 -125.02297 1000 -146.03592 60 -149.02309 60 -151.00232 260 -152.01022 560 -178.99739 190 -187.03893 50 -229.04991 60 -273.03995 150 -301.03494 60 - -NAME: silybin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -57.0331 630 -63.02254 150 -65.00179 250 -83.01234 270 -93.03312 80 -95.01236 50 -96.02021 80 -107.01242 240 -109.02808 50 -121.02806 240 -124.01517 570 -125.02299 1000 -134.036 90 -137.02307 90 -139.03874 50 -145.02815 80 -146.03595 220 -147.04395 60 -149.0231 100 -151.00232 420 -152.01027 610 -159.04378 130 -163.03885 70 -164.04666 90 -178.99744 90 -183.04413 50 -187.03903 90 -227.03421 60 - -NAME: (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-UCEFVAKBSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03327 80 -135.04404 450 -137.02335 60 -155.03398 70 -173.04469 930 -174.04799 70 -179.03416 910 -180.03755 80 -191.05536 1000 -192.05872 70 - -NAME: (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-UCEFVAKBSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -85.02817 70 -93.03328 220 -111.04398 70 -135.04404 950 -136.04738 70 -137.0233 60 -161.02341 60 -173.04469 600 -179.03416 530 -191.05536 1000 -192.05872 70 - -NAME: (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-UCEFVAKBSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -67.0176 70 -85.02818 240 -93.03329 410 -111.04398 60 -134.03622 140 -135.04407 1000 -136.04736 80 -173.04469 90 -191.05537 310 - -NAME: xanthohumol -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 3-prenylated chalcones -INCHIKEY: ORXQGKIUCDPEAJ-YRNVUSSQSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: 186.297841 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -119.0488 1000 -120.05215 70 -165.09079 70 -189.09094 60 -218.05768 100 -233.08112 450 -234.08459 60 -295.06055 80 -353.13873 150 - -NAME: xanthohumol -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 3-prenylated chalcones -INCHIKEY: ORXQGKIUCDPEAJ-YRNVUSSQSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: 186.297841 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -119.04874 1000 -120.05211 70 -133.06442 60 -165.0909 70 -175.00252 90 -190.06252 60 -218.05757 50 -233.08113 90 -295.06036 70 - -NAME: xanthohumol -PRECURSORMZ: 353.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: 3-prenylated chalcones -INCHIKEY: ORXQGKIUCDPEAJ-YRNVUSSQSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: 186.297841 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -65.00179 60 -119.04877 1000 -120.05213 70 -131.01239 50 -163.0023 60 -175.0025 120 - -NAME: asperuloside -PRECURSORMZ: 413.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01234 60 -119.04881 80 -147.04369 1000 -148.04706 90 - -NAME: asperuloside -PRECURSORMZ: 413.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01234 90 -119.04881 170 -147.0437 1000 -148.04704 90 - -NAME: asperuloside -PRECURSORMZ: 413.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01234 330 -91.05383 200 -93.03309 60 -119.04881 670 -147.04379 1000 -148.04718 80 - -NAME: epigallocatechin gallate -PRECURSORMZ: 457.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02328 350 -169.01334 1000 -170.01675 70 - -NAME: epigallocatechin gallate -PRECURSORMZ: 457.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.02327 1000 -126.02658 50 -161.02347 70 -169.01334 840 -170.01675 60 - -NAME: epigallocatechin gallate -PRECURSORMZ: 457.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.03323 70 -125.02326 1000 -126.02657 50 -169.01334 90 - -NAME: xanthyletine -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Linear pyranocoumarins -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -211.03914 540 -212.04227 70 -227.07051 1000 -227.20076 120 -228.07401 150 -229.04976 260 - -NAME: xanthyletine -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Linear pyranocoumarins -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -211.03914 1000 -212.04222 130 -225.05487 50 -227.07056 440 -228.07405 70 -229.04976 160 - -NAME: xanthyletine -PRECURSORMZ: 227.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: Linear pyranocoumarins -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.04395 60 -187.03897 60 -211.03914 1000 -212.04227 130 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.23294067382807 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23219 1000 -256.2356 170 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.23294067382807 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23221 1000 -256.23566 180 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.23294067382807 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -84.14774 50 -102.88276 50 -157.03477 50 -195.56239 50 -219.8447 180 -219.91599 350 -255.23244 1000 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: Tannins -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF010987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -123.00734 220 -125.02296 190 -166.99733 260 -168.0056 120 -169.013 1000 -170.01636 60 -211.02397 60 -233.04486 60 -261.04001 60 -277.03488 90 -279.05045 60 -295.04526 120 -313.05585 50 -431.06125 90 -447.05618 80 -465.06644 160 -617.07782 70 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: Tannins -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF010988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -95.01237 90 -123.00734 370 -124.01517 70 -125.02296 550 -166.9973 100 -168.00534 100 -169.013 1000 -170.01636 60 -313.05585 80 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: Tannins -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF010989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -95.01241 170 -107.0124 150 -123.00735 170 -124.01514 100 -125.02295 1000 -126.02633 50 -169.01311 220 - -NAME: Methyl Orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -105.03327 280 -149.02324 1000 -150.02663 80 -167.03401 50 - -NAME: Methyl Orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -105.03326 1000 -106.03662 70 -149.02327 990 -150.02666 80 - -NAME: Methyl Orsellinate -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: NCCWCZLEACWJIN-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: 143.5889695 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -105.03327 1000 -106.03664 70 -149.02321 150 - -NAME: Beta-Caryophyllene Alcohol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Tertiary alcohols -INCHIKEY: FUQAYSQLAOJBBC-UHFFFAOYSA-N -SMILES: OC12CCCC(C)(CCC3C1CC3(C)C)C2 -RETENTIONTIME: -CCS: 161.6022107 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 360 -78.98454 60 -141.01573 90 -223.02777 1000 - -NAME: Beta-Caryophyllene Alcohol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Tertiary alcohols -INCHIKEY: FUQAYSQLAOJBBC-UHFFFAOYSA-N -SMILES: OC12CCCC(C)(CCC3C1CC3(C)C)C2 -RETENTIONTIME: -CCS: 161.6022107 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 470 -63.96104 80 -74.98937 90 -78.98454 70 -149.00842 60 -206.9964 50 -223.02779 1000 - -NAME: Beta-Caryophyllene Alcohol -PRECURSORMZ: 221.1910858154297 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O -Ontology: Tertiary alcohols -INCHIKEY: FUQAYSQLAOJBBC-UHFFFAOYSA-N -SMILES: OC12CCCC(C)(CCC3C1CC3(C)C)C2 -RETENTIONTIME: -CCS: 161.6022107 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 1000 -59.96589 50 -63.96104 290 -74.98937 730 -78.98453 110 -92.99998 420 -141.86688 70 -149.00839 680 -184.87575 60 -206.99651 230 -223.02783 450 - -NAME: Dihydrojasmonic Acid -PRECURSORMZ: 211.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O3 -Ontology: Jasmonic acids -INCHIKEY: PQEYTAGBXNEUQL-UHFFFAOYSA-N -SMILES: O=C(O)CC1CCC(=O)C1CCCCC -RETENTIONTIME: -CCS: 161.3874055 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01241 1000 -211.13336 50 - -NAME: Dihydrojasmonic Acid -PRECURSORMZ: 211.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O3 -Ontology: Jasmonic acids -INCHIKEY: PQEYTAGBXNEUQL-UHFFFAOYSA-N -SMILES: O=C(O)CC1CCC(=O)C1CCCCC -RETENTIONTIME: -CCS: 161.3874055 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01242 1000 - -NAME: Dihydrojasmonic Acid -PRECURSORMZ: 211.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O3 -Ontology: Jasmonic acids -INCHIKEY: PQEYTAGBXNEUQL-UHFFFAOYSA-N -SMILES: O=C(O)CC1CCC(=O)C1CCCCC -RETENTIONTIME: -CCS: 161.3874055 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01242 1000 - -NAME: Sorbitol -PRECURSORMZ: 181.0717315673828 -PRECURSORTYPE: [M-H]- -FORMULA: C6H14O6 -Ontology: Sugar alcohols -INCHIKEY: FBPFZTCFMRRESA-JGWLITMVSA-N -SMILES: OCC(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 132.9250301 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01242 850 -71.01243 910 -73.02808 340 -83.01245 60 -85.02811 150 -89.02303 480 -97.02818 70 -101.02309 810 -113.02312 120 -119.03368 60 -163.06009 100 -181.07076 1000 -182.07414 60 - -NAME: Sorbitol -PRECURSORMZ: 181.0717315673828 -PRECURSORTYPE: [M-H]- -FORMULA: C6H14O6 -Ontology: Sugar alcohols -INCHIKEY: FBPFZTCFMRRESA-JGWLITMVSA-N -SMILES: OCC(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 132.9250301 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 890 -71.01243 1000 -73.02809 330 -83.01245 70 -85.0281 150 -89.02304 320 -97.02815 50 -101.02308 530 -113.02305 70 -181.07076 210 - -NAME: Sorbitol -PRECURSORMZ: 181.0717315673828 -PRECURSORTYPE: [M-H]- -FORMULA: C6H14O6 -Ontology: Sugar alcohols -INCHIKEY: FBPFZTCFMRRESA-JGWLITMVSA-N -SMILES: OCC(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 132.9250301 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01751 70 -59.01242 840 -71.01244 1000 -73.02811 220 -83.01247 60 -85.02809 110 -89.02304 90 -101.02309 170 - -NAME: CINCHONINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01241 100 -96.9587 450 -221.15424 70 -236.10529 60 -293.17908 1000 -294.18231 150 - -NAME: CINCHONINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 90 -96.95871 1000 -221.15425 70 -293.17902 360 -294.18231 50 - -NAME: CINCHONINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-QAMTZSDWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 60 -79.95596 60 -96.95871 1000 - -NAME: Salidroside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 1000 -71.01244 520 -85.02811 60 -89.02304 350 -101.02303 250 -113.02308 180 -119.03371 90 -119.04892 270 - -NAME: Salidroside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 1000 -71.01243 450 -85.02811 90 -89.02304 170 -101.02306 120 -113.02309 100 -119.04893 240 - -NAME: Salidroside -PRECURSORMZ: 299.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 168.6399987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -71.01241 360 -85.0281 90 -119.04895 260 - -NAME: Hecogenin -PRECURSORMZ: 429.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O4 -Ontology: Triterpenoids -INCHIKEY: QOLRLLFJMZLYQJ-LOBDNJQFSA-N -SMILES: O=C1CC2C(CCC3CC(O)CCC32C)C4CC5OC6(OCC(C)CC6)C(C)C5C14C -RETENTIONTIME: -CCS: 207.8421172 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01242 390 -61.98693 230 -92.92663 1000 -94.92368 660 -94.97946 80 -96.92078 80 -96.95874 50 -116.97118 60 -119.94569 140 -121.02821 70 -121.94276 100 -146.98178 70 -150.88544 100 -152.88248 70 -160.84099 120 -255.23268 160 -282.99496 190 -284.97421 130 -299.02612 60 -311.16849 230 -312.17166 80 - -NAME: Hecogenin -PRECURSORMZ: 429.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O4 -Ontology: Triterpenoids -INCHIKEY: QOLRLLFJMZLYQJ-LOBDNJQFSA-N -SMILES: O=C1CC2C(CCC3CC(O)CCC32C)C4CC5OC6(OCC(C)CC6)C(C)C5C14C -RETENTIONTIME: -CCS: 207.8421172 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 400 -61.98692 320 -89.02305 60 -92.92665 1000 -94.92368 660 -94.97948 110 -96.92074 70 -96.95872 100 -119.94566 100 -121.02824 50 -121.94276 70 -149.00842 60 -160.841 120 -213.85693 50 -255.23254 90 -282.99496 230 -284.97421 120 -311.16855 220 -312.17145 70 - -NAME: Hecogenin -PRECURSORMZ: 429.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O4 -Ontology: Triterpenoids -INCHIKEY: QOLRLLFJMZLYQJ-LOBDNJQFSA-N -SMILES: O=C1CC2C(CCC3CC(O)CCC32C)C4CC5OC6(OCC(C)CC6)C(C)C5C14C -RETENTIONTIME: -CCS: 207.8421172 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01243 490 -61.98694 590 -63.96103 60 -79.95598 140 -80.9638 50 -89.02306 130 -92.92663 1000 -94.92369 640 -94.97947 170 -96.92079 70 -96.95875 230 -149.00841 90 -160.84096 120 -183.01129 260 -208.97569 60 -266.96365 100 -268.94305 120 -282.995 80 -284.97437 60 -311.1683 80 - -NAME: Beta-Peltatin -PRECURSORMZ: 413.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O8 -Ontology: Lignan lactones -INCHIKEY: HLBPOYVRLSXWJJ-PDSMFRHLSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 213.7099744 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -59.01243 70 -92.92664 70 -153.0546 100 -169.02843 130 -183.02896 90 -215.03432 70 -267.02985 70 -271.06097 50 -284.03244 60 -297.04016 360 -298.04544 100 -299.05591 190 -309.07663 70 -311.05606 50 -311.09235 60 -311.16852 70 -312.06387 340 -313.03613 70 -313.07068 220 -314.0791 180 -321.07642 100 -322.04776 70 -323.05505 90 -323.09201 80 -324.06381 60 -325.07159 90 -325.10733 60 -327.08725 90 -328.05875 90 -335.05612 140 -335.09134 50 -337.07169 300 -338.04251 50 -338.07608 220 -339.05042 210 -339.08676 220 -340.09189 50 -352.09497 90 -353.06647 1000 -353.1008 90 -354.07089 230 -365.10291 80 -368.08981 810 -369.09366 180 -383.0773 100 -383.11337 330 -384.11676 80 -413.12411 120 - -NAME: Beta-Peltatin -PRECURSORMZ: 413.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O8 -Ontology: Lignan lactones -INCHIKEY: HLBPOYVRLSXWJJ-PDSMFRHLSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 213.7099744 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -59.01243 70 -61.98693 50 -92.92669 60 -153.01816 180 -153.05453 60 -169.0285 130 -171.04408 50 -187.03917 50 -215.03435 70 -239.03442 90 -267.02982 120 -268.03738 80 -269.04535 60 -271.06113 50 -277.0502 60 -281.04532 50 -283.0246 50 -284.03244 130 -293.04547 80 -294.05298 70 -295.06003 80 -297.0401 500 -298.04608 170 -299.05609 130 -305.04535 60 -306.0528 60 -307.0611 60 -308.06848 50 -309.04065 50 -309.0766 70 -310.04828 90 -311.05582 60 -311.16855 60 -312.06363 70 -313.03568 100 -313.07114 100 -320.03247 70 -321.04041 80 -321.07611 80 -322.04788 110 -323.05511 170 -324.02789 80 -324.06305 90 -325.07159 110 -335.05594 110 -337.0365 50 -337.07187 210 -338.043 120 -338.07581 130 -339.0509 150 -339.0874 100 -353.06641 1000 -354.06992 190 -368.08972 140 -383.07706 60 - -NAME: Beta-Peltatin -PRECURSORMZ: 413.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O8 -Ontology: Lignan lactones -INCHIKEY: HLBPOYVRLSXWJJ-PDSMFRHLSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: 213.7099744 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 145 -59.01245 220 -61.98695 290 -63.96103 90 -68.99674 80 -79.95593 80 -89.00188 130 -91.01757 80 -92.92669 170 -94.92371 130 -94.97945 130 -95.01248 60 -96.95876 160 -109.02821 60 -109.99962 170 -121.02818 100 -123.00743 170 -125.02316 130 -137.02316 300 -137.99457 160 -138.03113 110 -139.00253 80 -140.01031 90 -141.03331 240 -142.03667 50 -143.0491 70 -145.02835 80 -153.01816 900 -157.02846 70 -158.03632 180 -159.0442 180 -161.02328 70 -169.02844 250 -170.03174 50 -171.0442 250 -173.02353 70 -173.05983 50 -182.03654 100 -183.01122 270 -183.04434 120 -185.02359 90 -186.03151 90 -187.03926 180 -189.01839 130 -195.04443 130 -196.05215 60 -197.05992 60 -198.03131 70 -199.03925 160 -200.04697 100 -208.05231 130 -209.06013 190 -210.03154 210 -211.03937 590 -212.04628 100 -213.05502 80 -215.03423 190 -219.04443 80 -220.05232 100 -221.06027 160 -223.03949 200 -224.04732 260 -225.05537 220 -226.02661 300 -227.03442 270 -228.04175 100 -233.06015 80 -235.03954 150 -236.04742 270 -237.05525 640 -238.02666 160 -238.06061 150 -239.03448 1000 -239.0704 90 -240.04231 500 -241.05 180 -242.02161 110 -247.03955 140 -248.04738 220 -249.0553 320 -250.02664 50 -250.06235 130 -251.03477 270 -251.07056 80 -252.04237 230 -253.05026 470 -254.02171 530 -254.05748 200 -255.02959 730 -256.03735 300 -257.00867 130 -261.05515 110 -262.02676 70 -263.03488 250 -264.04297 210 -265.05066 490 -266.02176 90 -266.05737 250 -267.02963 590 -267.06555 180 -268.03726 390 -269.04523 180 -270.01675 50 -270.05246 60 -275.03506 70 -276.04227 160 -277.05035 370 -278.05682 150 -279.02948 190 -279.06586 120 -280.03745 210 -281.0451 510 -282.01669 180 -282.05243 190 -283.0246 570 -284.03189 230 -291.02982 240 -292.03772 260 -293.04565 510 -294.01721 180 -294.05173 280 -295.02466 280 -295.06039 350 -296.03192 200 -296.06628 60 -297.0401 500 -298.0473 270 -299.05197 70 -305.04517 170 -306.05164 70 -307.02472 130 -307.06049 80 -308.03149 110 -309.04019 420 -310.04755 250 -319.02435 120 -320.03171 150 -321.0405 210 -322.04626 110 -323.0195 80 -323.05569 220 -324.02713 90 -324.06174 80 -337.03494 120 -338.04221 100 -353.06644 170 - -NAME: Chaulmoogric Acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: XMVQWNRDPAAMJB-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1 -RETENTIONTIME: -CCS: 179.3667761 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -279.23254 1000 -280.23596 190 - -NAME: Chaulmoogric Acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: XMVQWNRDPAAMJB-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1 -RETENTIONTIME: -CCS: 179.3667761 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -263.16516 70 -279.23276 1000 -280.23611 190 - -NAME: Chaulmoogric Acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: XMVQWNRDPAAMJB-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1 -RETENTIONTIME: -CCS: 179.3667761 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -81.0331 1000 -96.95875 100 -216.18956 50 -219.95274 180 -219.95836 180 -219.96407 190 -219.97452 200 -263.16449 100 -279.23264 550 - -NAME: Osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -307.06113 70 -350.11584 60 -403.15488 200 -404.15814 50 -405.17035 1000 - -NAME: Osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -267.06613 80 -295.061 180 -307.06107 920 -335.09225 50 -347.09222 150 -349.10779 90 -350.11572 200 -361.10779 150 -382.1055 150 -389.13895 50 -403.15475 210 -404.15793 50 -405.17035 1000 - -NAME: Osajin -PRECURSORMZ: 403.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -93.03326 80 -117.03326 110 -119.04892 60 -132.02043 50 -133.02826 210 -135.04391 80 -185.05997 60 -197.06 50 -223.07581 60 -235.07599 50 -237.05528 60 -251.07108 120 -263.07129 240 -267.06628 100 -279.06613 70 -281.0452 50 -293.04559 50 -295.06082 160 -306.05313 70 -307.06091 1000 -335.09225 80 -347.09222 250 -349.10782 160 -359.09265 80 -361.10812 200 -389.13934 150 - -NAME: Podophyllin Acetate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Podophyllotoxins -INCHIKEY: SASVNKPCTLROPQ-NZYDNVMFSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C(C4=CC(OC)=C(OC)C(OC)=C4)C5C(=O)OCC15)C -RETENTIONTIME: -CCS: 224.0743445 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 90 -61.98696 290 -78.98455 60 -120.95881 120 -248.07967 200 -248.58122 50 -283.26395 1000 -284.26736 190 - -NAME: Podophyllin Acetate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Podophyllotoxins -INCHIKEY: SASVNKPCTLROPQ-NZYDNVMFSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C(C4=CC(OC)=C(OC)C(OC)=C4)C5C(=O)OCC15)C -RETENTIONTIME: -CCS: 224.0743445 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 120 -61.98696 380 -78.98454 60 -79.95596 80 -96.95878 130 -120.95886 110 -150.98775 60 -154.94621 100 -184.00082 150 -248.07971 100 -283.26413 1000 -284.26758 190 - -NAME: Podophyllin Acetate -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Podophyllotoxins -INCHIKEY: SASVNKPCTLROPQ-NZYDNVMFSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C(C4=CC(OC)=C(OC)C(OC)=C4)C5C(=O)OCC15)C -RETENTIONTIME: -CCS: 224.0743445 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01243 270 -61.98696 1000 -63.96104 210 -76.96885 230 -78.98454 100 -79.95598 460 -80.96383 60 -83.04885 50 -89.02303 60 -92.92668 50 -94.97943 110 -96.95876 430 -120.95892 100 -150.98772 120 -152.96693 100 -154.94621 290 -183.01125 70 -184.00084 450 -184.5025 70 -283.26419 100 - -NAME: SINAPIC ACID METHYL ETHER -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -103.05397 760 -104.05737 60 -105.06962 760 -106.07297 60 -115.05399 270 -118.04115 230 -119.04892 210 -131.04898 940 -132.05232 80 -133.06462 1000 -134.06798 90 -147.04401 430 -149.05969 130 -163.03902 50 -166.02608 130 -177.05473 160 -178.06274 190 -183.06528 90 -222.05286 150 -223.02785 130 -237.07637 670 -238.0799 80 - -NAME: SINAPIC ACID METHYL ETHER -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -103.05402 680 -105.06968 1000 -115.05407 200 -118.04108 230 -119.049 150 -131.04898 590 -133.06473 430 -134.0361 100 -147.04399 390 -149.05959 70 -177.05469 130 -216.79808 190 -216.81018 60 -223.0278 120 - -NAME: SINAPIC ACID METHYL ETHER -PRECURSORMZ: 237.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -103.05399 470 -105.06967 1000 -115.05403 190 -118.04109 240 -119.04884 510 -134.03607 860 -135.04395 60 -147.0441 120 -162.0313 600 -219.89961 80 -219.91278 260 -219.91573 220 - -NAME: beta-SITOSTEROL -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -59.01242 680 -61.98695 360 -63.96106 50 -78.98454 130 -79.95598 60 -80.96378 90 -83.04884 140 -89.02302 130 -92.92664 1000 -94.92371 620 -94.97946 160 -96.92077 90 -96.95874 90 -115.0195 120 -119.94571 490 -121.94279 160 -125.09593 190 -128.87022 50 -129.86908 80 -136.94337 70 -146.98187 100 -150.88547 60 -152.88255 60 -152.93822 70 -160.84091 90 -171.10162 200 -187.09682 100 -221.15424 100 -234.85887 80 -236.85587 170 -250.94791 120 -255.23276 160 -283.26404 80 -284.97443 60 -297.15268 290 -311.16846 680 -312.17175 120 -327.18036 60 -330.99759 50 -358.99265 50 -381.1058 60 -411.38449 60 -412.38739 80 -413.22107 70 - -NAME: beta-SITOSTEROL -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01242 650 -61.98695 540 -63.96105 90 -78.9845 120 -79.95599 100 -80.96382 90 -83.04884 110 -89.02303 160 -92.92664 1000 -94.92372 650 -94.97944 230 -96.9208 80 -96.95875 170 -115.01954 100 -119.94571 330 -121.94279 120 -125.09589 170 -128.87039 50 -129.8692 70 -160.84096 90 -171.10159 150 -176.8997 90 -178.89671 60 -183.01106 70 -213.97569 50 -221.15393 100 -236.85565 60 -250.94785 110 -255.23288 110 -297.15274 270 -311.16849 570 -312.17184 100 - -NAME: beta-SITOSTEROL -PRECURSORMZ: 413.3788757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C29H50O -Ontology: Stigmastanes and derivatives -INCHIKEY: KZJWDPNRJALLNS-VJSFXXLFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCC(CC)C(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 204.6636797 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01243 710 -61.98695 1000 -63.96101 190 -72.99167 70 -78.98451 150 -79.95598 310 -80.96379 150 -81.03321 70 -83.04887 80 -89.02301 210 -92.92664 920 -94.92372 660 -94.97944 360 -96.92076 90 -96.95878 290 -115.01946 60 -115.91945 70 -119.94577 100 -125.09602 90 -128.87025 70 -129.86908 80 -160.84103 90 -176.89975 50 -176.92841 50 -183.01112 890 -185.00703 80 -197.02705 100 -221.15424 80 -250.948 130 -268.94321 70 -297.15286 100 -311.16864 120 -314.87326 50 - -NAME: DIHYDROROTENONE -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: Rotenones -INCHIKEY: DTFARBHXORYQBF-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C -RETENTIONTIME: -CCS: 211.5065818 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -161.02333 790 -162.02663 80 -176.04691 390 -177.09122 90 -364.09079 50 -365.10287 1000 -366.10611 210 -380.12616 220 -395.14975 140 - -NAME: DIHYDROROTENONE -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: Rotenones -INCHIKEY: DTFARBHXORYQBF-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C -RETENTIONTIME: -CCS: 211.5065818 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.0233 1000 -162.02664 100 -176.04684 100 -365.10269 170 - -NAME: DIHYDROROTENONE -PRECURSORMZ: 395.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: Rotenones -INCHIKEY: DTFARBHXORYQBF-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C -RETENTIONTIME: -CCS: 211.5065818 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02829 140 -161.02332 1000 -162.02672 100 - -NAME: Emodin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Hydroxyanthraquinones -INCHIKEY: RHMXXJGYXNZAPX-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 161.0694156 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04538 1000 -270.0488 160 - -NAME: Emodin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Hydroxyanthraquinones -INCHIKEY: RHMXXJGYXNZAPX-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 161.0694156 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -225.05515 210 -241.05032 60 -269.04544 1000 -270.04874 150 - -NAME: Emodin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Hydroxyanthraquinones -INCHIKEY: RHMXXJGYXNZAPX-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 161.0694156 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -180.05714 90 -181.06506 160 -182.03633 120 -185.0598 70 -197.05995 230 -210.03154 140 -213.05505 90 -224.04738 130 -225.05516 1000 -226.05841 140 -227.03435 90 -240.04239 70 -241.05035 390 -242.05374 50 -269.0455 500 -270.04883 80 - -NAME: Pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -391.15543 60 -419.15033 1000 -420.15366 250 - -NAME: Pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -135.04401 60 -149.02344 80 -241.12325 100 -267.06647 150 -363.0874 70 -363.16037 50 -364.09467 50 -375.08749 90 -376.09454 70 -391.15536 320 -392.15884 80 -404.12619 50 -419.15045 1000 -420.15363 250 - -NAME: Pomiferin -PRECURSORMZ: 419.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 83 -79.05396 130 -93.03329 420 -107.04898 300 -109.02827 440 -109.06469 60 -121.02833 590 -123.04395 240 -131.04918 130 -133.02838 1000 -133.06474 130 -135.04401 700 -139.03906 180 -145.0285 130 -147.04424 70 -148.01566 350 -149.0235 470 -150.03137 130 -157.06497 90 -159.04436 100 -171.04417 50 -172.05212 160 -173.02365 60 -173.06013 70 -175.03922 70 -183.04451 50 -185.06013 330 -186.06787 80 -197.06012 520 -199.03932 80 -199.07585 50 -201.01875 60 -209.06024 130 -211.03946 70 -211.07593 100 -213.05518 80 -223.07608 150 -225.05544 240 -225.09158 130 -227.03461 140 -227.07114 60 -229.05023 50 -237.05553 170 -239.03488 150 -239.07112 80 -241.05064 120 -241.12326 100 -249.05562 180 -249.0921 80 -251.07135 100 -253.05042 100 -255.06606 100 -263.07135 110 -265.05072 110 -267.06668 560 -273.09201 60 -275.07144 100 -277.05066 50 -277.08688 140 -279.06659 80 -287.0715 70 -289.08701 100 -291.06641 90 -291.10263 70 -293.04568 70 -293.08224 110 -295.09711 50 -301.08704 70 -303.06625 90 -303.10251 60 -305.08197 130 -307.09738 110 -309.11304 90 -317.08145 130 -319.0975 360 -331.09738 80 -333.07669 160 -335.09238 90 -347.09241 360 -363.08765 90 -375.08707 510 -375.12387 110 -376.09125 80 -403.1188 90 - -NAME: SALICIN -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.02827 250 -123.0439 1000 -124.04722 70 -283.26419 190 -284.26758 60 - -NAME: SALICIN -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03326 110 -121.02826 690 -123.0439 1000 -124.04723 70 -283.2641 80 - -NAME: SALICIN -PRECURSORMZ: 285.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O7 -Ontology: Phenolic glycosides -INCHIKEY: NGFMICBWJRZIBI-UJPOAAIJSA-N -SMILES: OCC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 163.5496277 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03326 480 -121.02826 1000 -122.0316 70 -123.0439 290 - -NAME: PAROMOMYCIN SULFATE -PRECURSORMZ: 712.2564086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H47N5O18S -Ontology: 4,5-disubstituted 2-deoxystreptamines -INCHIKEY: LJRDOKAZOAKLDU-UDXJMMFXSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(OC3OC(CO)C(OC4OC(CN)C(O)C(O)C4N)C3O)C(O)C(N)CC2N)C(N)C(O)C1O -RETENTIONTIME: -CCS: 229.3155204 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01243 340 -61.98696 1000 -63.96101 70 -78.98453 140 -83.04888 90 -89.02305 130 -89.04144 220 -94.97948 190 -96.9588 370 -115.91946 60 -119.94576 80 -125.09594 220 -141.01575 50 -146.96478 120 -171.10167 120 -187.09663 90 -223.02806 60 -255.23294 150 -260.87317 140 -281.24857 130 -283.26428 310 -284.26782 80 -311.16858 160 -325.18408 660 -326.18735 90 -339.19952 80 - -NAME: PAROMOMYCIN SULFATE -PRECURSORMZ: 712.2564086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H47N5O18S -Ontology: 4,5-disubstituted 2-deoxystreptamines -INCHIKEY: LJRDOKAZOAKLDU-UDXJMMFXSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(OC3OC(CO)C(OC4OC(CN)C(O)C(O)C4N)C3O)C(O)C(N)CC2N)C(N)C(O)C1O -RETENTIONTIME: -CCS: 229.3155204 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01242 320 -61.98696 1000 -63.96104 90 -78.98452 120 -79.95594 70 -83.04885 60 -89.02309 120 -89.04144 200 -94.97949 170 -96.95878 370 -115.9194 50 -125.09594 160 -171.10173 80 -255.23288 100 -260.87305 150 -281.24838 70 -283.26419 210 -311.16837 120 -325.18405 500 -326.18771 60 -339.19958 60 - -NAME: PAROMOMYCIN SULFATE -PRECURSORMZ: 712.2564086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C23H47N5O18S -Ontology: 4,5-disubstituted 2-deoxystreptamines -INCHIKEY: LJRDOKAZOAKLDU-UDXJMMFXSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(OC3OC(CO)C(OC4OC(CN)C(O)C(O)C4N)C3O)C(O)C(N)CC2N)C(N)C(O)C1O -RETENTIONTIME: -CCS: 229.3155204 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01242 260 -61.98695 1000 -63.96104 150 -78.98456 80 -79.95599 170 -89.02303 80 -89.04142 90 -94.97947 170 -96.95878 420 -115.91953 70 -118.94074 80 -125.09597 60 -183.01118 300 -197.02682 100 -260.87317 80 -325.18411 110 - -NAME: Picrotin -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: Furopyrans -INCHIKEY: RYEFFICCPKWYML-QCGISDTRSA-N -SMILES: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C -RETENTIONTIME: -CCS: 175.5312942 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.04884 80 -109.02822 450 -109.06457 60 -111.04387 450 -125.05958 60 -135.08034 90 -137.02318 1000 -138.02649 70 -145.0647 100 -161.05971 80 -163.07539 70 -171.06529 50 -175.11186 50 -177.12749 60 -179.07045 60 -189.05486 60 -193.12254 240 -207.06563 80 -237.11287 100 -309.0979 140 - -NAME: Picrotin -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: Furopyrans -INCHIKEY: RYEFFICCPKWYML-QCGISDTRSA-N -SMILES: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C -RETENTIONTIME: -CCS: 175.5312942 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.04884 90 -107.04895 80 -109.02821 780 -109.06464 70 -111.04387 550 -123.0439 60 -125.05952 50 -135.08028 90 -137.02319 1000 -138.0264 70 -143.0491 50 -145.0647 80 -161.05975 80 -179.07054 50 -193.12259 140 - -NAME: Picrotin -PRECURSORMZ: 309.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O7 -Ontology: Furopyrans -INCHIKEY: RYEFFICCPKWYML-QCGISDTRSA-N -SMILES: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C -RETENTIONTIME: -CCS: 175.5312942 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.04887 60 -107.04895 70 -109.02822 1000 -110.0316 60 -111.04387 390 -137.02321 380 -143.04901 50 - -NAME: Ferulic Acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -134.03615 1000 -135.03944 80 -137.02322 70 -149.05971 190 -178.02623 620 -179.02954 60 -193.04993 140 - -NAME: Ferulic Acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.03607 1000 -135.03944 80 -137.02321 70 -178.02618 280 - -NAME: Ferulic Acid -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02831 200 -134.03616 1000 -135.03946 80 - -NAME: MYCOPHENOLIC ACID -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -179.03409 410 -191.03421 1000 -192.04237 440 -199.1122 70 -205.04993 260 -207.06572 210 -215.10724 60 -233.08157 70 -243.10237 150 -245.08168 90 -269.08188 70 -275.12872 600 -276.13205 100 -287.09229 390 -288.09579 60 -319.11841 900 -320.12186 160 - -NAME: MYCOPHENOLIC ACID -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -95.04889 60 -179.034 260 -191.03409 1000 -192.04248 430 -203.03432 80 -205.04987 440 -207.06549 90 -215.10701 70 -233.08174 50 -243.10254 60 -245.08154 130 -275.12891 110 -287.09229 90 -319.11832 110 - -NAME: MYCOPHENOLIC ACID -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -95.0489 80 -119.04897 90 -133.06464 120 -135.04401 90 -147.04404 80 -161.05974 180 -163.03905 80 -173.05991 210 -179.03415 50 -187.07568 150 -191.03423 1000 -192.03896 70 -201.09138 120 -203.03429 250 -205.04991 520 -206.05351 60 -231.06589 70 -245.08176 130 - -NAME: CHLOROGENIC ACID -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.05531 1000 -192.05867 70 - -NAME: CHLOROGENIC ACID -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.05531 1000 -192.05867 70 - -NAME: CHLOROGENIC ACID -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 100 -71.01243 50 -85.02811 610 -87.00738 120 -93.03323 210 -111.04389 60 -127.03884 130 -133.02824 60 -135.04395 50 -191.05528 1000 -192.05865 70 - -NAME: ANETHOLE -PRECURSORMZ: 147.0815277099609 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O -Ontology: Anisoles -INCHIKEY: RUVINXPYWBROJD-ARJAWSKDSA-N -SMILES: O(C1=CC=C(C=C1)C=CC)C -RETENTIONTIME: -CCS: 132.283066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98695 1000 -89.02305 70 -146.02359 60 -149.00839 200 -149.05966 100 - -NAME: ANETHOLE -PRECURSORMZ: 147.0815277099609 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O -Ontology: Anisoles -INCHIKEY: RUVINXPYWBROJD-ARJAWSKDSA-N -SMILES: O(C1=CC=C(C=C1)C=CC)C -RETENTIONTIME: -CCS: 132.283066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98695 1000 -89.02306 70 -146.02362 50 -149.00841 170 -149.05968 50 - -NAME: ANETHOLE -PRECURSORMZ: 147.0815277099609 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O -Ontology: Anisoles -INCHIKEY: RUVINXPYWBROJD-ARJAWSKDSA-N -SMILES: O(C1=CC=C(C=C1)C=CC)C -RETENTIONTIME: -CCS: 132.283066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98696 1000 -74.9894 60 -149.00845 70 - -NAME: Methyl Robustone -PRECURSORMZ: 377.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OKBNMQXBQLZQEM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C=CC3=C(OC)C21)(C)C)C=4C=CC=5OCOC5C4 -RETENTIONTIME: -CCS: 207.6328721 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01247 220 -61.987 1000 -79.95601 110 -80.96384 80 -96.95881 810 -99.92448 120 -115.9195 750 -116.91985 70 -116.92725 180 -130.94302 240 -260.95181 60 -283.26428 210 -284.97452 170 -293.17938 150 -309.04065 150 -317.08209 90 -321.04062 200 -342.96182 60 -345.07681 320 -346.08035 70 -347.05685 70 -347.09268 80 -349.07187 250 -358.99252 110 -361.07196 80 -362.0787 50 -363.08737 70 -364.09549 200 -377.10333 580 -377.23697 130 -377.27316 70 -378.10626 120 -378.23361 70 -379.08282 130 -379.11865 770 -379.21417 110 - -NAME: Methyl Robustone -PRECURSORMZ: 377.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OKBNMQXBQLZQEM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C=CC3=C(OC)C21)(C)C)C=4C=CC=5OCOC5C4 -RETENTIONTIME: -CCS: 207.6328721 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01248 180 -61.987 760 -79.95602 180 -80.96384 80 -96.95881 1000 -99.92448 150 -115.9195 680 -116.91987 60 -116.92725 160 -130.94301 70 -268.94324 60 -283.26431 100 -284.97452 110 -293.17941 70 -309.04044 170 -317.08191 100 -321.04031 230 -342.96188 80 -345.07675 110 -349.07181 300 -361.07166 70 -363.08762 70 -377.10278 50 -379.1185 70 - -NAME: Methyl Robustone -PRECURSORMZ: 377.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OKBNMQXBQLZQEM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C=CC3=C(OC)C21)(C)C)C=4C=CC=5OCOC5C4 -RETENTIONTIME: -CCS: 207.6328721 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01248 150 -61.987 660 -79.95601 260 -80.96384 70 -96.95882 1000 -99.92448 200 -115.91951 600 -116.91982 60 -116.92725 130 -268.94315 140 -270.92264 50 -293.04559 100 -308.03275 50 -348.0639 70 - -NAME: CHOLESTEROL -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: HVYWMOMLDIMFJA-DPAQBDIFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 202.1955009 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01241 250 -61.98692 1000 -63.96101 550 -78.98451 860 -79.95595 90 -80.96377 70 -83.04881 50 -94.97945 130 -96.95869 130 -141.0157 260 -283.26395 270 -284.26736 50 -284.97418 80 -325.18399 450 -326.18732 370 -327.1814 60 - -NAME: CHOLESTEROL -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: HVYWMOMLDIMFJA-DPAQBDIFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 202.1955009 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01241 400 -61.98692 1000 -63.96101 720 -78.98451 850 -79.95594 140 -80.96378 80 -83.04883 50 -94.97945 120 -96.95869 170 -141.01567 110 -283.26382 160 -284.97397 80 -325.18387 390 -326.18729 300 -327.18286 50 - -NAME: CHOLESTEROL -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: HVYWMOMLDIMFJA-DPAQBDIFSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 202.1955009 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01241 410 -61.98692 920 -63.96101 1000 -78.98452 520 -79.95596 210 -80.96378 70 -94.97946 120 -96.95873 170 -183.01123 470 -184.01508 80 -185.00702 60 -268.94394 50 -325.18588 50 - -NAME: MUCIC ACID -PRECURSORMZ: 209.03028869628912 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O8 -Ontology: Glucuronic acid derivatives -INCHIKEY: DSLZVSRJTYRBFB-DUHBMQHGSA-N -SMILES: O=C(O)C(O)C(O)C(O)C(O)C(=O)O -RETENTIONTIME: -CCS: 135.2008683 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03319 110 -59.01243 140 -71.01247 150 -85.02813 1000 -89.02306 100 -129.01816 50 -133.01309 150 -191.01895 80 -209.02965 140 - -NAME: MUCIC ACID -PRECURSORMZ: 209.03028869628912 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O8 -Ontology: Glucuronic acid derivatives -INCHIKEY: DSLZVSRJTYRBFB-DUHBMQHGSA-N -SMILES: O=C(O)C(O)C(O)C(O)C(O)C(=O)O -RETENTIONTIME: -CCS: 135.2008683 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03319 220 -59.01243 270 -71.01247 470 -72.99174 60 -75.00739 60 -85.02814 1000 -89.02306 130 -133.01311 130 - -NAME: MUCIC ACID -PRECURSORMZ: 209.0302886962891 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O8 -Ontology: Glucuronic acid derivatives -INCHIKEY: DSLZVSRJTYRBFB-DUHBMQHGSA-N -SMILES: O=C(O)C(O)C(O)C(O)C(O)C(=O)O -RETENTIONTIME: -CCS: 135.2008683 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01754 60 -57.03319 250 -59.01243 390 -71.01247 1000 -72.99174 220 -75.0074 110 -85.02814 480 -89.02306 60 - -NAME: Prenyletin -PRECURSORMZ: 245.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Hydroxycoumarins -INCHIKEY: AWEFUQDNSBBNCR-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 167.1085334 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.01544 130 -176.01047 1000 -177.01385 50 -177.01843 60 - -NAME: Prenyletin -PRECURSORMZ: 245.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Hydroxycoumarins -INCHIKEY: AWEFUQDNSBBNCR-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 167.1085334 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -104.02541 250 -148.01541 450 -176.01047 1000 -177.0184 70 - -NAME: Prenyletin -PRECURSORMZ: 245.08192443847662 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O4 -Ontology: Hydroxycoumarins -INCHIKEY: AWEFUQDNSBBNCR-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: 167.1085334 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -104.02547 1000 -105.02887 70 -120.02044 190 -148.01546 480 -176.0106 270 - -NAME: Mundulone -PRECURSORMZ: 433.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: KJTDZAHLWHEULN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C -RETENTIONTIME: -CCS: 225.9935583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01249 220 -61.987 260 -92.92673 140 -94.92376 90 -96.95881 80 -108.89838 50 -115.9195 130 -130.94301 60 -162.83804 100 -186.88612 50 -255.23289 130 -283.26434 70 -284.97446 480 -285.97437 140 -286.97086 70 -306.9437 60 -346.08475 200 -347.08917 50 -359.0928 210 -363.12384 60 -375.12372 60 -403.1188 90 -404.15863 90 -405.13446 90 -415.15506 70 -417.13379 70 -418.14233 200 -431.15024 50 -432.15341 130 -433.12967 110 -433.16565 1000 -433.33203 60 -434.13486 50 -434.16898 260 -434.29507 90 -435.14401 60 - -NAME: Mundulone -PRECURSORMZ: 433.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: KJTDZAHLWHEULN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C -RETENTIONTIME: -CCS: 225.9935583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 72 -59.01248 510 -61.987 570 -62.96278 50 -71.0125 60 -78.95773 50 -79.95602 200 -80.96385 60 -92.92675 310 -94.92376 210 -94.97955 60 -96.95881 320 -99.92448 80 -108.89839 130 -115.91949 380 -116.92728 90 -125.09598 100 -127.87248 70 -130.94304 70 -160.84114 110 -162.83806 220 -164.8351 60 -199.07584 120 -208.09512 60 -225.05531 50 -255.2328 130 -268.94321 170 -270.92276 70 -282.99518 90 -283.26437 100 -283.9953 60 -284.97446 1000 -285.9744 290 -286.97064 130 -304.96439 70 -305.04575 50 -306.94366 100 -317.082 100 -318.08878 50 -329.08221 80 -331.06161 160 -331.09711 80 -333.077 60 -342.96185 80 -344.94098 80 -345.07681 120 -346.08466 370 -347.09097 180 -348.09802 80 -359.09271 1000 -360.09634 240 -361.10712 50 -363.12347 60 -373.10831 70 -374.11154 90 -375.12372 220 -376.12711 50 -377.1033 170 -377.13916 80 -389.13889 90 -401.13931 120 -402.10699 50 -403.11887 350 -404.12314 80 -404.15823 100 -405.13425 120 -415.15509 110 -417.13449 260 -418.14078 170 -432.15323 50 -433.16562 330 -434.16901 80 -434.29501 60 - -NAME: Mundulone -PRECURSORMZ: 433.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: KJTDZAHLWHEULN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C -RETENTIONTIME: -CCS: 225.9935583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 90 -59.01248 730 -61.987 930 -62.96279 90 -63.9611 50 -65.00194 60 -65.0383 60 -71.01252 80 -78.95771 120 -79.05398 140 -79.95601 620 -80.96384 100 -92.92673 310 -93.00004 80 -93.03327 50 -94.92377 230 -94.97949 120 -96.95882 550 -99.9245 230 -107.04901 340 -108.89838 190 -115.91952 660 -116.91977 70 -116.92728 130 -117.03339 70 -121.02828 80 -124.8935 80 -125.09602 80 -127.87251 140 -129.86909 80 -133.02837 80 -149.02338 60 -155.08562 140 -157.06483 110 -159.04419 60 -160.84106 130 -161.02344 140 -162.83806 230 -164.83513 60 -173.02348 90 -173.05994 60 -183.04425 60 -197.06018 140 -199.03949 60 -199.07573 690 -200.07912 110 -201.0551 80 -208.97569 60 -210.95497 110 -213.05513 60 -223.03957 50 -225.05537 90 -249.05557 60 -261.05582 70 -266.96396 180 -267.96378 50 -268.94318 1000 -269.94293 240 -270.92258 300 -270.94037 120 -273.09225 70 -275.07147 70 -277.05066 70 -284.97449 340 -285.97446 100 -286.97192 50 -287.07147 70 -289.0531 70 -289.08698 70 -293.04544 60 -301.08701 100 -303.06631 100 -303.10223 60 -305.04578 110 -315.10284 60 -317.082 150 -319.06146 140 -329.08185 80 -331.06171 80 -331.09766 90 -342.96182 50 -343.06134 60 -343.09747 60 -345.07687 210 -346.08185 60 -347.09232 80 -359.09277 370 -360.09647 90 -361.10794 60 -377.1033 50 -399.1239 80 - -NAME: Avocadyne Acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01243 60 -325.18399 1000 -326.18729 200 - -NAME: Avocadyne Acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01243 70 -183.01131 320 -325.18414 1000 -326.18753 200 - -NAME: Avocadyne Acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01125 1000 -184.01482 60 -197.0271 160 -325.18411 60 - -NAME: Cearoin -PRECURSORMZ: 243.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O4 -Ontology: Benzophenones -INCHIKEY: NFJVELXCUBWAFL-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O -RETENTIONTIME: -CCS: 167.3491361 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -200.04723 60 -227.03462 50 -228.04236 1000 -229.0457 130 -243.06607 70 - -NAME: Cearoin -PRECURSORMZ: 243.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O4 -Ontology: Benzophenones -INCHIKEY: NFJVELXCUBWAFL-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O -RETENTIONTIME: -CCS: 167.3491361 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -184.05215 70 -199.03932 100 -200.04727 200 -227.03464 250 -228.0424 1000 -229.04572 140 - -NAME: Cearoin -PRECURSORMZ: 243.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O4 -Ontology: Benzophenones -INCHIKEY: NFJVELXCUBWAFL-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O -RETENTIONTIME: -CCS: 167.3491361 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -94.00468 220 -95.0125 100 -121.99971 110 -123.00757 230 -151.00259 70 -155.04913 140 -184.05226 70 -199.03928 590 -200.04782 180 -211.0396 80 -227.03458 1000 -228.04196 290 - -NAME: Haematommic Acid, Ethyl Ester -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: HUXJGSHUVDWZAM-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C(C(=O)OCC)=C1O)C -RETENTIONTIME: -CCS: 155.8532581 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -105.03329 60 -123.04392 300 -133.02832 180 -149.0233 220 -151.03899 330 -167.034 180 -177.01843 1000 -178.02177 100 -195.0291 330 -221.04498 80 -223.06078 600 -224.06413 70 - -NAME: Haematommic Acid, Ethyl Ester -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: HUXJGSHUVDWZAM-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C(C(=O)OCC)=C1O)C -RETENTIONTIME: -CCS: 155.8532581 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -68.99681 50 -79.05395 60 -105.03332 320 -123.04391 820 -124.04728 60 -133.02831 460 -149.02335 420 -151.039 380 -167.03401 240 -175.00275 80 -177.01842 1000 -178.0218 90 -195.02917 210 -221.04503 110 -223.06068 190 - -NAME: Haematommic Acid, Ethyl Ester -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: HUXJGSHUVDWZAM-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C(C(=O)OCC)=C1O)C -RETENTIONTIME: -CCS: 155.8532581 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -63.02262 70 -65.00191 160 -68.99683 400 -79.05396 230 -81.03323 280 -89.00195 50 -105.03332 1000 -106.03665 70 -107.0126 220 -109.02824 60 -121.02829 110 -123.04394 780 -124.04736 50 -131.01263 110 -133.02831 350 -149.02333 370 -151.039 80 -167.03398 50 -175.00276 230 -177.01845 280 - -NAME: 4'-HYDROXYCHALCONE -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: Retrochalcones -INCHIKEY: UAHGNXFYLAJDIN-IZZDOVSWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 152.2798688 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -223.07594 1000 -224.07933 160 - -NAME: 4'-HYDROXYCHALCONE -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: Retrochalcones -INCHIKEY: UAHGNXFYLAJDIN-IZZDOVSWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 152.2798688 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -223.07594 1000 -224.07936 160 - -NAME: 4'-HYDROXYCHALCONE -PRECURSORMZ: 223.07644653320307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: Retrochalcones -INCHIKEY: UAHGNXFYLAJDIN-IZZDOVSWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 152.2798688 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -91.01769 80 -92.0255 60 -93.03333 1000 -94.03666 60 -95.0126 120 -108.02048 210 -117.03342 810 -118.03673 60 -121.02832 220 -132.0206 60 -145.02849 70 -180.05731 50 -193.06517 100 -195.08092 120 -221.06044 50 -223.07617 910 -224.07957 140 - -NAME: Diosmin -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03235 310 -299.05585 1000 -300.05927 150 -301.0726 70 - -NAME: Diosmin -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03247 1000 -285.03592 150 -299.05606 380 -300.05936 60 - -NAME: Diosmin -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.03751 80 -284.03238 1000 -285.03595 150 - -NAME: 2',4-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: FGPJTMCJNPRZGF-JXMROGBWSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 171.3497252 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.04904 1000 -120.0524 80 -239.07126 110 - -NAME: 2',4-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: FGPJTMCJNPRZGF-JXMROGBWSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 171.3497252 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.049 1000 -120.05234 80 - -NAME: 2',4-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: FGPJTMCJNPRZGF-JXMROGBWSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 171.3497252 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.04903 1000 -120.05231 80 - -NAME: 2',4'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: ADRQFDIWPRFKSP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 169.175343 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -135.00763 120 -148.0155 770 -149.01892 60 -180.00562 120 -227.07112 70 -254.05827 490 -255.06171 80 -269.08194 1000 -270.08545 170 - -NAME: 2',4'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: ADRQFDIWPRFKSP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 169.175343 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -91.01764 70 -108.02043 90 -135.00763 170 -148.01552 1000 -149.01891 80 -180.0056 180 -254.05826 190 -269.08203 160 - -NAME: 2',4'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: ADRQFDIWPRFKSP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 169.175343 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -91.01767 1000 -92.02103 60 -92.02548 90 -95.0126 210 -108.02048 640 -119.04903 150 -135.00764 530 -145.02847 50 -148.01549 970 -149.01891 80 -153.01828 90 -180.00562 180 -184.05234 60 -211.03969 70 -253.05043 80 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.00761 210 -148.01552 60 -197.06021 130 -239.07123 1000 -240.0746 160 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -91.01767 400 -109.02829 160 -135.00761 890 -136.01099 60 -148.01552 250 -153.0183 160 -195.08093 140 -197.06023 460 -198.0636 60 -239.07124 1000 -240.07463 160 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01766 1000 -92.021 60 -109.02828 70 -135.00763 400 -148.0155 80 -153.0183 60 -197.06024 140 - -NAME: ALIZARIN -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.03481 1000 -240.03813 140 - -NAME: ALIZARIN -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -211.03967 60 -239.03479 1000 -240.03813 150 - -NAME: ALIZARIN -PRECURSORMZ: 239.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -155.04926 60 -167.04932 290 -173.05997 60 -183.0444 80 -195.04448 50 -210.03171 560 -211.03975 650 -212.04303 90 -238.02702 180 -239.03473 1000 -240.03815 150 - -NAME: 8-Hydroxycarapinic Acid -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: UKTUQKGXNWDYAI-JBRIXVCHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4(O)CC5C(=O)C(C)(C)C(CC(=O)O)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -111.08022 60 -113.05954 200 -173.09621 50 -181.08611 110 -245.08153 730 -246.0851 100 -255.10249 50 -259.09753 70 -285.11304 50 -298.08456 80 -301.10809 1000 -302.11139 160 -311.12872 200 -313.10825 140 -425.1972 420 -426.20062 110 -469.18637 200 -470.18997 50 - -NAME: 8-Hydroxycarapinic Acid -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: UKTUQKGXNWDYAI-JBRIXVCHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4(O)CC5C(=O)C(C)(C)C(CC(=O)O)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -111.0803 70 -113.05954 110 -147.08043 90 -173.09634 70 -181.08618 110 -215.10724 60 -229.08662 50 -239.10738 60 -245.08168 1000 -246.08495 130 -258.08954 90 -259.09732 140 -273.11322 50 -298.08444 120 -301.10791 450 -302.11133 80 -311.12888 100 -313.10791 50 - -NAME: 8-Hydroxycarapinic Acid -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: UKTUQKGXNWDYAI-JBRIXVCHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4(O)CC5C(=O)C(C)(C)C(CC(=O)O)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01757 50 -107.04902 50 -111.00755 70 -121.06471 120 -145.06487 90 -147.08041 230 -149.05975 330 -163.07549 60 -171.08058 90 -173.09621 150 -187.11215 50 -199.07567 180 -215.10721 110 -217.08647 120 -245.08159 1000 -246.08504 130 -258.08972 80 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: Pyranoxanthones -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -125.02318 50 -258.12601 90 -271.13394 70 -283.20663 70 -285.11307 110 -285.18597 150 -327.19644 1000 -328.19992 200 -353.17584 70 -557.3269 440 -558.33057 160 -601.31744 140 -602.32031 50 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: Pyranoxanthones -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -124.0154 70 -125.0232 210 -147.04416 120 -161.05994 140 -175.03923 70 -175.11195 100 -189.0549 500 -189.09145 80 -190.06308 220 -203.07065 80 -205.05005 70 -213.0916 70 -215.07088 70 -217.12294 70 -229.12297 80 -230.13072 80 -243.06606 100 -243.10239 50 -257.11816 70 -258.12604 320 -259.13205 50 -259.20645 70 -271.13394 210 -283.20673 280 -284.10471 60 -285.1131 470 -285.18607 310 -286.11731 60 -327.19635 1000 -328.19977 190 -353.17609 130 -433.20163 50 -445.20288 110 -557.32715 90 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: Pyranoxanthones -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -65.00191 450 -68.99683 350 -79.05398 300 -83.01248 390 -103.05403 190 -105.06976 100 -107.04902 340 -109.06462 70 -125.02332 240 -131.04907 190 -133.06468 360 -136.98688 120 -143.04918 150 -145.06479 100 -147.04402 450 -149.02336 280 -149.05983 110 -157.06493 80 -159.0442 220 -161.05978 1000 -173.05998 250 -175.03923 230 -175.07565 60 -175.11185 170 -185.05995 190 -187.03935 80 -187.07584 150 -189.05495 900 -189.09138 210 -201.05504 100 -201.09119 50 -203.07063 240 -213.0916 120 -215.07083 270 -215.10739 100 -219.84595 70 -229.05023 90 -229.12262 70 -241.05019 150 -241.08662 120 -243.06581 60 -243.10231 80 -285.11261 70 - -NAME: ROTENONIC ACID, METHYL ETHER -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: Rotenones -INCHIKEY: QADCCYSYLNTZHV-YADHBBJMSA-N -SMILES: O=C1C2=CC=C(OC)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -161.02342 980 -162.02663 80 -176.04704 290 -191.07069 60 -191.10704 70 -339.0871 60 -379.11856 1000 -380.12173 220 -381.13431 60 -394.14166 110 -409.16544 50 - -NAME: ROTENONIC ACID, METHYL ETHER -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: Rotenones -INCHIKEY: QADCCYSYLNTZHV-YADHBBJMSA-N -SMILES: O=C1C2=CC=C(OC)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.02341 1000 -162.02649 80 -176.04701 70 -379.11847 110 - -NAME: ROTENONIC ACID, METHYL ETHER -PRECURSORMZ: 409.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: Rotenones -INCHIKEY: QADCCYSYLNTZHV-YADHBBJMSA-N -SMILES: O=C1C2=CC=C(OC)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02834 170 -161.02338 1000 -162.0264 70 - -NAME: Dihydrogedunic Acid, Methyl Ester -PRECURSORMZ: 475.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O8 -Ontology: -INCHIKEY: CDTMPWYDQKWYFT-IASWOTTCSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C(=O)OC)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01244 1000 -61.98695 130 -72.99173 180 -83.04886 100 -85.06454 80 -89.02306 100 -97.06455 80 -284.9743 90 -311.16849 70 -317.21191 70 -329.17584 50 -343.19141 50 -345.20731 70 -391.21255 100 -433.22253 60 -435.20239 50 -473.28162 170 -474.28448 110 -477.21304 210 - -NAME: Dihydrogedunic Acid, Methyl Ester -PRECURSORMZ: 475.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O8 -Ontology: -INCHIKEY: CDTMPWYDQKWYFT-IASWOTTCSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C(=O)OC)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01243 1000 -61.98695 130 -72.99172 170 -83.04887 150 -85.06453 140 -89.02306 100 -97.06458 110 -284.97443 90 -311.16843 70 -317.21191 50 -473.28159 120 -474.28458 80 - -NAME: Dihydrogedunic Acid, Methyl Ester -PRECURSORMZ: 475.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O8 -Ontology: -INCHIKEY: CDTMPWYDQKWYFT-IASWOTTCSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C(=O)OC)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01243 1000 -61.98695 170 -63.96104 60 -72.99171 150 -79.95596 80 -83.04887 150 -85.06454 190 -89.02304 100 -97.06459 110 -183.01123 60 -205.15904 140 -268.9433 80 - -NAME: Deacetoxy(7)-7-Oxokhivorinic Acid -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: Naphthopyrans -INCHIKEY: WROKSYFOSDWFHL-UQVLWQGYSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01243 1000 -323.22263 130 -329.21204 100 -331.1915 50 -333.20721 60 -345.20694 130 -347.22272 380 -348.22601 80 -363.21756 250 -364.22128 50 -373.20193 60 -391.21262 160 -415.21237 50 -429.22815 60 -475.23361 60 -519.22345 60 - -NAME: Deacetoxy(7)-7-Oxokhivorinic Acid -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: Naphthopyrans -INCHIKEY: WROKSYFOSDWFHL-UQVLWQGYSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01243 1000 -97.06454 60 -323.22238 90 -345.20688 110 -347.22269 100 -363.21753 60 - -NAME: Deacetoxy(7)-7-Oxokhivorinic Acid -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: Naphthopyrans -INCHIKEY: WROKSYFOSDWFHL-UQVLWQGYSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01243 1000 -97.06456 100 - -NAME: IRIGENIN, DIBENZYL ETHER -PRECURSORMZ: 539.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H28O8 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BDFCYBFDARSRDM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C21)C=4C=C(OC)C(OC)=C(OCC=5C=CC=CC5)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -313.03546 210 -314.04092 50 -327.01443 900 -328.01791 130 -341.03021 220 -342.03775 1000 -343.04129 160 -357.0614 90 -433.09274 680 -434.09616 160 - -NAME: IRIGENIN, DIBENZYL ETHER -PRECURSORMZ: 539.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H28O8 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BDFCYBFDARSRDM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C21)C=4C=C(OC)C(OC)=C(OCC=5C=CC=CC5)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.01947 120 -313.03522 220 -327.01428 1000 -328.01782 160 -341.02994 250 -342.03687 160 - -NAME: IRIGENIN, DIBENZYL ETHER -PRECURSORMZ: 539.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H28O8 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BDFCYBFDARSRDM-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C21)C=4C=C(OC)C(OC)=C(OCC=5C=CC=CC5)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -65.00189 230 -136.98679 910 -164.98204 50 -187.00282 190 -188.01097 170 -212.01094 160 -214.99799 70 -216.00589 200 -227.03456 100 -231.02933 60 -243.02954 100 -255.02963 70 -270.01685 120 -271.02457 450 -272.02795 60 -285.04037 280 -298.01151 70 -299.01941 1000 -300.02292 130 -313.03519 390 -314.03876 50 -327.01456 570 -328.01776 80 -341.03 190 - -NAME: 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid -PRECURSORMZ: 345.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O3 -Ontology: -INCHIKEY: NPBNRBWMDNZEBN-YTEKVJICSA-N -SMILES: O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -345.24329 1000 -346.24667 220 - -NAME: 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid -PRECURSORMZ: 345.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O3 -Ontology: -INCHIKEY: NPBNRBWMDNZEBN-YTEKVJICSA-N -SMILES: O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -345.24344 1000 -346.2468 230 - -NAME: 3Beta-Hydroxy-23,24-Bisnorchol-5-Enic Acid -PRECURSORMZ: 345.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O3 -Ontology: -INCHIKEY: NPBNRBWMDNZEBN-YTEKVJICSA-N -SMILES: O=C(O)C(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.02826 70 -220.10951 80 -220.1219 100 -345.24326 1000 -346.24673 140 - -NAME: Tetrahydrogambogic Acid -PRECURSORMZ: 631.32763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H48O8 -Ontology: Pyranoxanthones -INCHIKEY: CXFIQFGADOTDPF-XKZIYDEJSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -99.04386 180 -243.10252 60 -258.12595 70 -285.1131 70 -285.18594 110 -327.19647 1000 -328.20001 200 -329.21231 400 -330.21548 60 -353.17593 300 -354.17947 60 -355.19153 80 -363.16034 80 -364.16696 60 -391.15543 80 -405.17078 50 -431.18607 50 -442.2149 60 -459.21771 100 -460.22363 60 -461.23257 110 -463.21243 150 -473.23334 180 -473.26993 120 -474.23724 60 -475.24811 50 -511.28513 310 -512.289 110 -529.29596 930 -530.29956 330 -531.26825 70 -531.31549 70 -569.32733 110 -573.28595 120 -587.33783 400 -588.34149 150 -589.3512 50 -613.31702 80 -631.32758 370 -632.33093 150 -633.34155 80 - -NAME: Tetrahydrogambogic Acid -PRECURSORMZ: 631.32763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H48O8 -Ontology: Pyranoxanthones -INCHIKEY: CXFIQFGADOTDPF-XKZIYDEJSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -99.04383 320 -124.01539 160 -125.02322 100 -175.11183 140 -189.05498 250 -190.06281 70 -191.0706 80 -203.07069 60 -217.04994 50 -243.0661 170 -243.10222 80 -258.12592 260 -259.1333 120 -283.20651 150 -284.1048 80 -285.11282 320 -285.18597 210 -309.18582 60 -321.11337 60 -323.12839 80 -327.1965 1000 -328.20001 140 -329.21207 380 -349.14413 60 -353.17584 420 -355.19138 70 -361.14459 70 -361.18103 110 -363.16016 360 -364.16623 100 -389.17584 70 -391.15509 200 -405.17035 170 -413.17639 70 -417.17123 80 -431.18646 80 -431.22208 80 -445.2023 100 -457.23792 80 -459.21768 180 -461.23264 70 -463.21259 360 -473.23349 620 -473.26852 50 -474.23721 150 -475.24789 70 -511.2851 60 -529.29614 250 - -NAME: Tetrahydrogambogic Acid -PRECURSORMZ: 631.32763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C38H48O8 -Ontology: Pyranoxanthones -INCHIKEY: CXFIQFGADOTDPF-XKZIYDEJSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 82 -57.03321 180 -65.0019 570 -68.99683 380 -69.03323 70 -79.05392 310 -83.01245 360 -95.01259 60 -99.04384 100 -107.049 490 -108.02034 50 -109.06469 160 -119.04911 70 -121.0647 70 -124.01538 450 -125.02327 100 -131.04912 170 -133.0647 690 -137.02354 70 -143.04919 130 -145.06468 120 -147.04417 270 -147.08072 60 -149.02342 230 -149.05965 80 -159.04422 150 -161.0598 910 -173.05986 280 -175.03929 190 -175.07558 90 -175.11192 230 -185.05994 140 -187.03969 100 -187.07576 550 -189.05487 1000 -191.07053 110 -199.07597 70 -201.05502 160 -201.09134 90 -203.07071 280 -215.07086 270 -217.04991 60 -219.84801 70 -219.86305 180 -225.09137 100 -227.07092 60 -229.05016 350 -231.06586 120 -239.07085 120 -239.10747 70 -241.05057 370 -241.08684 180 -241.12306 70 -243.06602 490 -243.10243 140 -257.11801 110 -265.08752 70 -267.06638 100 -269.08209 150 -277.08704 160 -279.1022 150 -281.08163 130 -283.09747 180 -285.11328 210 -291.10269 100 -293.08194 230 -295.09775 70 -305.0817 100 -307.09784 110 -309.07681 70 -309.11252 50 -319.09668 70 -321.11319 180 -323.12872 100 -333.11285 120 -345.11292 50 -347.12924 140 -349.14407 80 -361.10806 130 -361.14481 160 -363.16068 270 -377.13934 360 -387.16022 140 - -NAME: Euphol Acetate -PRECURSORMZ: 467.3894348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O2 -Ontology: Triterpenoids -INCHIKEY: BQPPJGMMIYJVBR-KMDRULEYSA-N -SMILES: O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC=C(C)C)C4(C)CC3)C)C -RETENTIONTIME: -CCS: 231.9488256 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01243 1000 -61.98695 290 -63.96104 90 -78.98455 240 -83.04885 70 -92.92669 110 -94.92373 60 -96.95876 270 -119.94572 60 -141.01579 510 -229.08655 70 -245.08154 50 -283.26413 60 -301.10815 80 -325.18414 60 -393.17087 80 -409.27429 60 -466.30698 180 -466.34387 90 -467.3125 60 -467.35129 60 -469.25824 50 -469.29434 280 -469.33224 80 - -NAME: Euphol Acetate -PRECURSORMZ: 467.3894348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O2 -Ontology: Triterpenoids -INCHIKEY: BQPPJGMMIYJVBR-KMDRULEYSA-N -SMILES: O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC=C(C)C)C4(C)CC3)C)C -RETENTIONTIME: -CCS: 231.9488256 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 1000 -61.98695 240 -63.96103 100 -78.98454 170 -83.04887 60 -92.9267 90 -96.95875 420 -98.95456 60 -141.01581 170 -229.0865 70 -245.08151 50 - -NAME: Euphol Acetate -PRECURSORMZ: 467.3894348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O2 -Ontology: Triterpenoids -INCHIKEY: BQPPJGMMIYJVBR-KMDRULEYSA-N -SMILES: O=C(OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC=C(C)C)C4(C)CC3)C)C -RETENTIONTIME: -CCS: 231.9488256 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 1000 -61.98695 260 -63.96104 170 -78.98454 90 -79.95598 60 -92.92671 70 -96.95875 450 -98.95457 60 - -NAME: Physcion -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Anthraquinones -INCHIKEY: FFWOKTFYGVYKIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 166.8665335 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -240.0426 80 -281.2486 50 -283.06128 120 -283.26422 1000 -284.26764 190 - -NAME: Physcion -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Anthraquinones -INCHIKEY: FFWOKTFYGVYKIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 166.8665335 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -240.04266 540 -241.04599 80 -269.04565 60 -283.06131 110 -283.26434 1000 -284.26776 190 - -NAME: Physcion -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Anthraquinones -INCHIKEY: FFWOKTFYGVYKIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: 166.8665335 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -212.04721 60 -240.04265 1000 -241.04604 140 -269.04559 70 - -NAME: SINAPIC ACID -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Hydroxycinnamic acids -INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N -SMILES: O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 -RETENTIONTIME: -CCS: 148.2422518 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -135.04405 60 -149.02339 490 -152.01048 180 -163.03909 110 -164.04698 720 -165.05023 60 -169.04973 80 -179.07053 90 -193.01343 320 -208.03716 1000 -209.04045 100 -223.06068 140 - -NAME: SINAPIC ACID -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Hydroxycinnamic acids -INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N -SMILES: O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 -RETENTIONTIME: -CCS: 148.2422518 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -121.02827 100 -135.04405 110 -149.02339 1000 -150.02672 80 -152.0105 140 -163.03908 230 -164.04704 440 -165.01833 60 -169.04973 60 -193.01341 880 -194.01691 80 -208.03719 340 - -NAME: SINAPIC ACID -PRECURSORMZ: 223.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O5 -Ontology: Hydroxycinnamic acids -INCHIKEY: PCMORTLOPMLEFB-ONEGZZNKSA-N -SMILES: O=C(O)C=CC=1C=C(OC)C(O)=C(OC)C1 -RETENTIONTIME: -CCS: 148.2422518 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03329 660 -121.02833 1000 -122.03167 70 -135.04404 180 -149.02339 940 -150.0267 80 -163.03905 210 -165.01833 340 -193.01344 870 -194.01695 80 - -NAME: DOCOSANOL -PRECURSORMZ: 325.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C22H46O -Ontology: Fatty alcohols -INCHIKEY: NOPFSRXAKWQILS-UHFFFAOYSA-N -SMILES: OCCCCCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 229.8837766 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.18399 1000 -326.18735 200 - -NAME: DOCOSANOL -PRECURSORMZ: 325.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C22H46O -Ontology: Fatty alcohols -INCHIKEY: NOPFSRXAKWQILS-UHFFFAOYSA-N -SMILES: OCCCCCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 229.8837766 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.01135 330 -325.18405 1000 -326.18738 200 - -NAME: DOCOSANOL -PRECURSORMZ: 325.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C22H46O -Ontology: Fatty alcohols -INCHIKEY: NOPFSRXAKWQILS-UHFFFAOYSA-N -SMILES: OCCCCCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 229.8837766 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01137 1000 -184.01503 60 -197.02715 140 -325.1842 60 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -165.01843 60 -166.02618 750 -167.02957 60 -181.04979 1000 -182.05316 90 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -83.01251 60 -138.03108 140 -165.01833 70 -166.02614 1000 -167.02954 80 -181.04971 420 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -65.00192 80 -83.01251 130 -95.01254 140 -123.00755 80 -124.01536 110 -138.03105 580 -165.01842 80 -166.02615 1000 -167.02959 80 -181.04977 60 - -NAME: MENTHOL(-) -PRECURSORMZ: 155.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O -Ontology: Menthane monoterpenoids -INCHIKEY: NOOLISFMXDJSKH-UHFFFAOYSA-N -SMILES: OC1CC(C)CCC1C(C)C -RETENTIONTIME: -CCS: 141.2787018 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 50 -92.04914 380 -94.97943 60 -96.95867 210 -154.94617 120 -156.01126 1000 -157.08582 60 -157.12215 190 - -NAME: MENTHOL(-) -PRECURSORMZ: 155.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O -Ontology: Menthane monoterpenoids -INCHIKEY: NOOLISFMXDJSKH-UHFFFAOYSA-N -SMILES: OC1CC(C)CCC1C(C)C -RETENTIONTIME: -CCS: 141.2787018 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 90 -78.97191 90 -79.97975 120 -92.04916 1000 -94.97943 100 -96.95868 380 -154.94618 190 -156.01131 990 -157.12219 140 - -NAME: MENTHOL(-) -PRECURSORMZ: 155.1441345214844 -PRECURSORTYPE: [M-H]- -FORMULA: C10H20O -Ontology: Menthane monoterpenoids -INCHIKEY: NOOLISFMXDJSKH-UHFFFAOYSA-N -SMILES: OC1CC(C)CCC1C(C)C -RETENTIONTIME: -CCS: 141.2787018 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 70 -61.96914 70 -78.97192 320 -79.97974 250 -92.04915 1000 -94.97942 80 -96.95868 350 -122.90554 50 -154.94615 170 -156.01128 200 - -NAME: COLFORSIN -PRECURSORMZ: 409.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O7 -Ontology: Triterpenoids -INCHIKEY: OHCQJHSOBUTRHG-KGGHGJDLSA-N -SMILES: O=C(OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(OC13C)(C=C)C)C -RETENTIONTIME: -CCS: 202.6590981 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: COLFORSIN -PRECURSORMZ: 409.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O7 -Ontology: Triterpenoids -INCHIKEY: OHCQJHSOBUTRHG-KGGHGJDLSA-N -SMILES: O=C(OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(OC13C)(C=C)C)C -RETENTIONTIME: -CCS: 202.6590981 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: COLFORSIN -PRECURSORMZ: 409.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O7 -Ontology: Triterpenoids -INCHIKEY: OHCQJHSOBUTRHG-KGGHGJDLSA-N -SMILES: O=C(OC1C(O)C2C(C)(C)CCC(O)C2(C)C3(O)C(=O)CC(OC13C)(C=C)C)C -RETENTIONTIME: -CCS: 202.6590981 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: BEKANAMYCIN SULFATE -PRECURSORMZ: 580.214111328125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H39N5O14S -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: YGTPKDKJVZOVCO-KELBJJLKSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -59.01245 280 -61.98697 710 -78.98457 80 -89.02309 210 -92.92672 1000 -94.92374 650 -94.97961 70 -96.92081 110 -96.95876 100 -115.91949 110 -116.97124 90 -119.94574 540 -121.02832 110 -121.94282 150 -130.94302 60 -141.01579 110 -146.96486 150 -146.98193 70 -150.88559 90 -152.88264 80 -162.83791 60 -163.11183 310 -171.02654 90 -171.10173 50 -213.1851 50 -253.21706 70 -255.23276 110 -258.25183 60 -269.24869 100 -279.23282 60 -281.24854 370 -282.25198 90 -283.26471 110 -297.15283 180 -297.24338 210 -311.16833 120 -325.1842 350 -326.18726 70 -339.19974 150 -403.26425 270 -404.26749 80 -415.26413 80 -579.38452 190 -580.38788 90 - -NAME: BEKANAMYCIN SULFATE -PRECURSORMZ: 580.214111328125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H39N5O14S -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: YGTPKDKJVZOVCO-KELBJJLKSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01244 280 -61.98697 810 -78.98454 70 -79.95599 90 -89.02309 260 -92.92673 1000 -94.92378 640 -94.97955 90 -96.92078 120 -96.95878 160 -115.9195 140 -119.94576 390 -121.02815 60 -121.9428 120 -146.9649 70 -162.83788 60 -163.11186 570 -164.11533 60 -213.17346 80 -253.21721 60 -255.23274 80 -269.24838 70 -281.2485 260 -282.25146 60 -283.26419 80 -297.15292 160 -297.24341 70 -311.16888 120 -325.1843 350 -326.18768 50 -339.19998 150 -403.26413 360 -404.26758 110 - -NAME: BEKANAMYCIN SULFATE -PRECURSORMZ: 580.214111328125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H39N5O14S -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: YGTPKDKJVZOVCO-KELBJJLKSA-N -SMILES: O=S(=O)(O)O.OCC1OC(OC2C(O)C(OC3OC(CN)C(O)C(O)C3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01245 250 -61.98697 1000 -63.96105 90 -79.956 170 -80.96381 50 -89.02308 200 -92.92671 640 -94.92374 420 -94.97953 90 -96.92079 70 -96.95875 270 -115.91953 150 -119.94569 100 -163.11183 350 -183.01131 360 -325.1842 80 -403.26468 70 - -NAME: 4'-Methoxychalcone -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 220 -63.96111 50 -79.95603 120 -80.96386 140 -91.02076 90 -119.04907 110 -223.02791 1000 -236.09586 60 -239.07115 110 - -NAME: 4'-Methoxychalcone -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 230 -63.96111 60 -79.95602 210 -80.96385 180 -91.02073 130 -96.95884 80 -119.04907 140 -223.02789 1000 - -NAME: 4'-Methoxychalcone -PRECURSORMZ: 237.0921020507812 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O2 -Ontology: Retrochalcones -INCHIKEY: KJHHAPASNNVTSN-KPKJPENVSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2091143 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 450 -61.98702 110 -63.96111 140 -74.98944 660 -79.95604 790 -80.96386 420 -91.01761 110 -91.02074 280 -93.00008 310 -96.95884 250 -99.92447 50 -119.04907 350 -135.0076 50 -149.00856 360 -206.99649 180 -223.02791 1000 - -NAME: AZELAIC ACID -PRECURSORMZ: 187.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.0645 60 -125.09589 1000 -126.09924 80 -187.09656 350 - -NAME: AZELAIC ACID -PRECURSORMZ: 187.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -97.0645 150 -123.08027 70 -125.09589 1000 -126.09925 80 -187.09659 110 - -NAME: AZELAIC ACID -PRECURSORMZ: 187.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011745; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03315 280 -95.04881 80 -97.06451 670 -123.08026 430 -125.0959 1000 -126.09929 90 - -NAME: Isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01767 90 -119.04903 1000 -120.05241 80 -135.00761 800 -136.01096 60 -153.01828 160 -255.06616 190 - -NAME: Isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.01767 180 -119.04903 1000 -120.0524 80 -135.0076 390 -153.01828 70 - -NAME: Isoliquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 158.9166251 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.01767 280 -119.04905 1000 -120.0524 80 -135.00763 70 - -NAME: CINCHONIDINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-KODHJQJWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 150 -96.95876 450 -220.14642 60 -221.15436 120 -236.10561 100 -293.17923 1000 -294.18253 160 - -NAME: CINCHONIDINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-KODHJQJWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 130 -96.95876 1000 -220.14638 60 -221.15437 100 -293.17923 350 -294.18246 60 - -NAME: CINCHONIDINE -PRECURSORMZ: 293.1659240722656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22N2O -Ontology: Cinchona alkaloids -INCHIKEY: KMPWYEUPVWOPIM-KODHJQJWSA-N -SMILES: OC(C=1C=CN=C2C=CC=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: 180.2129844 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 90 -79.95599 70 -96.95876 1000 - -NAME: Silibinin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -125.02317 1000 -126.02652 50 -151.00256 130 -152.01042 230 -178.99771 260 -179.07037 50 -180.00624 60 -215.03438 50 -229.05023 60 -257.04547 70 -273.04041 130 -284.03235 60 -301.03534 210 - -NAME: Silibinin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03319 90 -83.01247 50 -124.01537 80 -125.02318 1000 -126.02654 50 -146.03616 60 -149.02324 60 -151.00256 250 -152.01041 530 -178.9977 190 -187.03917 50 -215.03441 50 -229.05028 60 -255.02954 50 -273.04037 150 -301.03534 60 - -NAME: Silibinin -PRECURSORMZ: 481.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: 209.5331451 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.0332 620 -63.02262 150 -65.00191 260 -83.01248 260 -93.03328 90 -96.02039 60 -107.01254 250 -121.02827 220 -124.01537 560 -125.02319 1000 -134.0363 90 -137.02336 60 -145.02849 80 -146.03624 220 -147.04417 50 -149.02333 100 -151.00259 410 -152.01048 550 -159.04405 120 -163.03922 60 -164.04697 70 -178.9978 80 -187.03926 100 -227.03456 60 - -NAME: Xylose -PRECURSORMZ: 149.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10O5 -Ontology: Pentoses -INCHIKEY: PYMYPHUHKUWMLA-VPENINKCSA-N -SMILES: O=CC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 125.5172607 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 1000 -71.01245 400 -85.0281 50 -89.02304 150 -136.01538 210 -149.00842 400 -151.03888 70 - -NAME: Xylose -PRECURSORMZ: 149.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10O5 -Ontology: Pentoses -INCHIKEY: PYMYPHUHKUWMLA-VPENINKCSA-N -SMILES: O=CC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 125.5172607 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01243 1000 -71.01245 300 -89.02306 70 -136.01537 190 -149.00841 280 - -NAME: Xylose -PRECURSORMZ: 149.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10O5 -Ontology: Pentoses -INCHIKEY: PYMYPHUHKUWMLA-VPENINKCSA-N -SMILES: O=CC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: 125.5172607 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 1000 -71.01245 260 -72.99174 70 -74.9894 170 -76.96867 60 -80.96378 60 -92.99999 110 -136.01538 150 -149.00844 180 - -NAME: TOBRAMYCIN -PRECURSORMZ: 466.2518310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H37N5O9 -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: NLVFBUXFDBBNBW-PBSUHMDJSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(CN)C(O)CC3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: 199.5956099 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01244 180 -61.98694 220 -63.96102 140 -78.98455 380 -83.04887 80 -89.02306 80 -94.97949 70 -96.95875 1000 -175.04227 60 -255.23288 80 -283.26428 140 -325.18396 150 -465.30209 550 -465.33923 360 -465.46555 70 -466.30539 170 -466.34262 110 - -NAME: TOBRAMYCIN -PRECURSORMZ: 466.2518310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H37N5O9 -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: NLVFBUXFDBBNBW-PBSUHMDJSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(CN)C(O)CC3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: 199.5956099 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 100 -61.98696 120 -63.96104 110 -78.98454 180 -96.95874 1000 -283.26419 50 -325.1843 80 -465.30429 60 -465.34122 130 - -NAME: TOBRAMYCIN -PRECURSORMZ: 466.2518310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H37N5O9 -Ontology: 4,6-disubstituted 2-deoxystreptamines -INCHIKEY: NLVFBUXFDBBNBW-PBSUHMDJSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(CN)C(O)CC3N)C(N)CC2N)C(O)C(N)C1O -RETENTIONTIME: -CCS: 199.5956099 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 90 -61.98696 130 -63.96104 190 -78.98454 110 -79.95597 110 -96.95874 1000 -183.01125 70 -337.18427 80 - -NAME: Ambocin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98696 130 -94.9795 130 -269.04553 1000 -270.04889 170 - -NAME: Ambocin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98697 140 -94.97951 120 -96.95874 60 -269.0455 1000 -270.0488 170 - -NAME: Ambocin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98697 450 -63.02262 100 -63.96105 70 -65.00189 80 -79.95598 190 -91.01756 60 -94.97951 340 -96.95873 180 -107.01257 100 -115.91947 50 -133.02829 280 -135.04393 60 -159.04404 120 -180.05721 60 -181.06525 90 -183.04424 90 -201.0549 80 -224.04738 90 -225.05528 60 -269.04559 1000 -270.04892 170 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01251 90 -71.0125 70 -85.0282 190 -95.01257 60 -99.00753 60 -113.02318 120 -284.0325 1000 -285.03622 170 -299.05621 490 -300.05951 90 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 60 -71.01251 60 -85.02819 110 -284.03253 1000 -285.03619 160 -299.05627 60 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03325 50 -59.01251 190 -65.00192 100 -71.01251 220 -75.00745 60 -85.02822 130 -87.00745 80 -94.97959 50 -99.00751 70 -109.99969 370 -136.987 140 -155.04927 50 -163.00278 130 -165.98985 370 -200.04735 160 -211.03958 80 -212.04742 50 -227.03464 170 -228.04224 60 -239.03468 130 -255.0298 200 -256.03687 70 -283.02484 210 -284.0325 1000 -285.03619 160 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04034 1000 -286.0437 170 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03241 60 -285.04019 1000 -286.04388 160 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -65.00192 120 -83.01251 70 -107.01258 220 -133.02831 1000 -134.03163 80 -149.02332 170 -151.00252 480 -175.03917 250 -199.03938 200 -201.01857 90 -217.05009 120 -241.05034 60 -243.02966 50 -255.02971 60 -256.03751 200 -284.03247 70 -285.04044 930 -286.04376 150 - -NAME: apigenin-7-O-glucuronide -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: JBFOLLJCGUCDQP-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 226.712548 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 70 -85.02811 160 -94.97944 50 -95.01246 50 -99.00737 50 -113.02305 130 -269.04523 1000 -270.0488 160 - -NAME: apigenin-7-O-glucuronide -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: JBFOLLJCGUCDQP-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 226.712548 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 70 -71.01244 70 -85.02811 130 -94.97943 60 -96.95872 50 -269.04526 1000 -270.04886 160 - -NAME: apigenin-7-O-glucuronide -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: JBFOLLJCGUCDQP-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 226.712548 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01242 190 -63.02261 270 -65.00187 130 -71.01244 210 -75.00736 70 -79.95597 50 -85.02812 150 -87.00738 70 -94.97945 190 -96.95871 170 -99.00739 70 -107.01248 210 -117.03328 540 -135.04393 60 -149.02325 130 -151.00252 140 -159.04402 210 -161.02328 120 -169.0649 60 -183.04425 80 -197.06007 60 -201.05502 50 -225.05518 100 -269.04526 1000 -270.04883 160 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: Isoflavones -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -265.05057 80 -321.11313 1000 -322.11652 210 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: Isoflavones -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -265.05054 520 -266.05649 140 -277.05038 130 -298.04822 50 -321.11316 1000 -322.11652 210 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: Isoflavones -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -91.01765 140 -135.00764 150 -145.0284 100 -195.04446 60 -208.05249 100 -209.06046 100 -221.06032 90 -223.03967 120 -237.05547 170 -251.03468 60 -252.04269 60 -265.05057 1000 -266.05426 180 -277.05042 740 -278.05408 140 -289.05051 50 -321.11322 90 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04894 120 -151.00258 610 -271.06097 1000 -272.06458 180 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03326 60 -107.01253 140 -119.04892 330 -151.00258 1000 -152.00568 70 -165.01828 80 -177.01843 80 -227.07072 50 -271.06107 330 -272.06458 60 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 70 -61.98698 70 -63.02262 180 -65.0019 580 -83.01248 350 -93.0332 120 -96.95873 80 -107.01255 630 -117.03331 60 -119.04898 1000 -120.05211 80 -133.02827 50 -143.04912 60 -145.02837 100 -151.00253 740 -165.01831 100 -177.01831 70 -185.05995 90 -187.03922 130 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: Coumaric acids and derivatives -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.04398 100 -161.02333 1000 -162.02675 100 -179.0341 170 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: Coumaric acids and derivatives -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -133.02827 170 -135.04398 180 -161.02341 1000 -162.02676 100 -179.03416 90 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: Coumaric acids and derivatives -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 60 -132.02051 70 -133.02837 1000 -134.03166 80 -135.04399 270 -161.02336 610 -162.02675 60 - -NAME: Undulatoside A -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Phenolic glycosides -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -190.02641 170 -191.03427 1000 -192.03766 110 -339.19965 410 -340.20316 90 - -NAME: Undulatoside A -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Phenolic glycosides -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -183.0112 180 -190.02641 350 -191.03421 1000 -192.03766 110 -339.19995 310 -340.20306 70 - -NAME: Undulatoside A -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Phenolic glycosides -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01247 60 -63.02264 60 -65.00191 70 -79.956 100 -81.03324 80 -83.01252 60 -94.97952 60 -96.95877 110 -105.03328 70 -107.01256 80 -119.04897 100 -123.04392 80 -125.02322 50 -147.0441 180 -149.02336 160 -151.00259 100 -161.02336 190 -183.01122 1000 -184.01411 70 -190.0264 530 -191.03438 720 -192.03783 80 -197.02699 60 - -NAME: scropolioside D -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: XTDOKCBBQODVJW-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(OC(C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 260.2964313 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01249 380 -61.987 1000 -63.96109 60 -71.01251 70 -78.98461 100 -79.95605 60 -85.02821 130 -89.02311 60 -94.97956 560 -113.02316 50 -115.91947 430 -116.91985 50 -116.92725 80 -123.04395 50 -126.03109 80 -127.03894 200 -130.94302 110 -135.04402 70 -147.04414 560 -148.04741 50 -151.03908 120 -163.03914 110 -283.2644 50 -297.15295 50 -311.16891 210 -325.18451 210 -339.20013 120 - -NAME: scropolioside D -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: XTDOKCBBQODVJW-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(OC(C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 260.2964313 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.0125 390 -61.987 1000 -63.96109 90 -71.0125 70 -78.9846 90 -79.95604 120 -85.0282 160 -94.97956 540 -96.9588 70 -99.04385 50 -115.91948 470 -116.91983 60 -116.92726 80 -123.04397 50 -126.03109 60 -127.03894 90 -135.04402 80 -145.02843 50 -147.04414 310 -151.03911 60 -163.03915 60 -183.01129 50 -311.16885 180 -325.18448 190 -339.2001 100 - -NAME: scropolioside D -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: XTDOKCBBQODVJW-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(OC(C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 260.2964313 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 320 -61.98699 1000 -63.96109 140 -79.95605 280 -85.02821 90 -94.97955 440 -96.95882 90 -99.92449 110 -115.91946 420 -116.91976 50 -116.92721 70 -135.04402 50 -183.01137 390 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: Coumaric acid esters -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -97.02821 80 -119.04903 460 -145.02838 1000 -146.03178 100 -163.03909 780 -164.04243 80 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: Coumaric acid esters -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01248 50 -97.02821 90 -117.03342 160 -119.04903 710 -120.05238 60 -145.02838 1000 -146.0318 100 -163.03914 330 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: Coumaric acid esters -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 70 -85.0282 50 -93.03329 50 -97.02821 80 -117.03342 1000 -118.03673 80 -119.04903 600 -120.05241 50 -145.02843 750 -146.03181 70 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01245 60 -121.02819 110 -123.04386 160 -139.03877 540 -149.02325 410 -163.039 80 -165.01831 930 -165.05463 120 -166.0213 50 -167.034 530 -175.03912 320 -178.99768 200 -183.02899 70 -191.03416 60 -193.01338 260 -195.02913 220 -240.04236 160 -256.03732 90 -284.03238 460 -285.03589 80 -289.07153 400 -290.07486 70 -299.05563 370 -300.05917 60 -315.05081 140 -339.19934 1000 -340.20288 210 -341.06641 120 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01244 70 -65.00188 60 -96.95876 90 -97.02814 60 -109.02816 70 -121.02818 180 -123.04386 200 -124.0153 140 -139.0388 720 -140.04213 50 -149.02325 370 -163.03903 80 -165.01833 1000 -165.05464 80 -166.02644 110 -167.03403 570 -175.03912 380 -178.9977 310 -183.01128 390 -191.03421 60 -193.01334 50 -240.04236 130 -256.03738 200 -284.03232 420 -285.03619 70 -289.07147 50 -299.01944 50 -299.05576 70 -339.19952 590 -340.20285 120 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01244 80 -65.00189 290 -79.95597 100 -89.00191 90 -91.01757 60 -93.03324 100 -96.95876 100 -97.02811 180 -109.02814 90 -119.04891 110 -121.02818 220 -123.04387 180 -124.0153 630 -138.03105 60 -139.03888 410 -147.04398 60 -149.0233 70 -149.99466 90 -150.03113 60 -151.00258 150 -152.01053 130 -165.01822 390 -166.02693 70 -167.03404 140 -174.0312 50 -175.03903 210 -178.99756 160 -183.01112 1000 -184.01405 70 -197.02696 70 -199.0392 50 -211.03946 80 -227.03444 170 -239.03435 50 -255.02974 90 -256.03754 90 -271.02454 60 - -NAME: 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: GIWDXQUHEWOAQO-DODNOZFWSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -59.01246 330 -61.98697 1000 -63.96106 190 -71.01247 70 -78.98454 530 -79.95598 50 -89.02305 110 -89.04144 70 -94.97952 540 -96.95875 110 -101.02309 50 -109.02823 50 -113.02312 70 -115.91946 130 -116.92727 80 -145.02832 90 -152.01042 80 -153.01845 50 -184.00079 50 -213.01149 60 -241.07204 80 -248.07986 380 -248.58139 110 -268.03766 50 -269.04547 80 -283.11041 130 -283.26419 70 -285.04025 90 -296.03259 120 -297.0401 230 -298.04599 70 -299.05615 130 -309.04047 120 -311.05609 480 -311.16855 60 -312.05966 90 -313.07297 50 -325.1842 60 -327.05103 940 -328.05444 190 -339.05106 80 -341.06668 80 -357.06158 210 -473.28238 110 - -NAME: 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: GIWDXQUHEWOAQO-DODNOZFWSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -59.01247 350 -61.98697 1000 -63.96106 300 -71.01247 90 -78.98454 430 -79.95598 140 -85.02813 60 -89.02306 80 -89.04144 60 -94.97952 540 -96.95875 210 -108.02038 50 -109.02821 90 -115.91945 170 -116.92724 90 -119.04897 50 -133.02824 70 -135.04396 70 -145.02834 90 -152.01044 80 -171.98262 60 -175.03915 60 -184.00082 290 -184.50331 70 -248.07973 190 -248.58139 50 -267.02979 70 -268.03751 120 -269.04526 100 -283.06104 90 -283.11017 130 -284.0325 110 -285.03998 100 -295.02469 50 -296.03229 160 -297.04013 250 -298.0473 160 -299.05582 270 -300.05945 50 -309.04044 110 -311.056 210 -311.16855 50 -325.18414 60 -327.05081 480 -328.05423 90 -339.05081 50 -357.06134 60 -473.28247 90 - -NAME: 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: GIWDXQUHEWOAQO-DODNOZFWSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01246 290 -61.98696 1000 -63.96106 500 -71.01247 70 -78.9577 60 -78.98455 220 -79.95599 420 -93.03323 60 -94.97951 470 -96.95874 230 -99.92443 90 -108.02034 150 -109.02815 110 -115.91941 170 -116.92727 80 -117.03333 100 -119.04892 80 -121.02825 70 -133.02832 370 -135.00758 50 -135.04396 110 -145.02834 70 -149.02336 60 -161.02344 70 -163.00264 60 -163.03906 60 -175.03912 70 -183.01122 110 -184.00089 410 -184.50243 70 -205.1591 60 -211.03947 60 -239.03455 60 -267.02991 120 -269.04562 60 -283.11041 70 -284.03244 90 -295.02463 50 -297.04028 80 -298.04791 90 -299.05588 70 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -94.97953 60 -119.04902 80 -151.00259 350 -177.01845 50 -271.06125 1000 -272.06461 170 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 60 -93.03329 140 -94.97957 90 -107.01259 130 -119.04898 480 -151.00259 1000 -152.00594 70 -177.01845 120 -271.06122 510 -272.0647 80 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.02268 90 -65.00195 250 -83.01251 140 -93.03329 130 -94.97953 80 -107.0126 320 -119.04903 1000 -120.0524 80 -151.00264 400 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -109.02827 50 -125.02324 1000 -126.02637 60 -137.02327 250 -139.039 200 -164.01064 50 -165.01852 270 -167.03416 310 -177.05493 50 -179.03423 230 -219.0658 220 -221.04515 110 -261.07678 50 -305.06677 100 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02828 100 -111.04395 70 -123.00762 60 -125.02324 1000 -126.02643 60 -137.02327 270 -139.03894 190 -164.01067 80 -165.01852 190 -167.03406 250 -179.0343 80 -219.06592 120 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03322 240 -69.03324 50 -79.95604 80 -81.03328 90 -83.01254 110 -93.03332 80 -95.01261 80 -95.04897 80 -97.02824 110 -109.0283 370 -111.04397 100 -121.02834 90 -123.00763 130 -124.01541 140 -125.02324 1000 -126.02644 60 -137.02327 390 -138.03156 60 -139.03897 260 -164.01064 90 -165.01877 70 -167.03413 90 -175.03932 50 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2826538085938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: Oligosaccharides -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.0125 70 -89.02313 120 -125.02321 80 -133.02827 80 -135.04401 130 -161.02344 1000 -162.02676 100 -179.03415 130 -447.15051 50 -593.20856 170 -725.25153 110 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2826538085938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: Oligosaccharides -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01251 120 -89.02313 120 -125.02322 80 -133.02832 280 -135.04401 270 -161.02344 1000 -162.02678 100 -179.0341 80 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2826538085938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: Oligosaccharides -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.0125 100 -123.04395 60 -132.02049 120 -133.02829 1000 -134.03149 80 -135.04399 330 -161.02339 420 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04025 1000 -286.04361 160 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03253 130 -285.04031 1000 -286.04391 170 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -63.02266 100 -65.00191 80 -107.01257 150 -109.02831 50 -133.02834 340 -149.02338 100 -151.00258 260 -175.0392 110 -199.03943 130 -217.05013 60 -255.02995 60 -256.03754 90 -284.03268 530 -285.04041 1000 -286.04388 170 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -94.97958 70 -151.00264 440 -175.00285 70 -257.0455 180 -273.04053 60 -284.03271 560 -285.04037 1000 -286.04388 160 -447.09357 80 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98704 60 -94.97956 90 -107.01266 160 -151.00269 1000 -152.00592 70 -169.01337 80 -175.00284 70 -213.05533 60 -257.04568 370 -258.04913 60 -284.03275 650 -285.04019 550 -286.04416 90 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -61.98705 110 -63.02268 520 -65.00198 450 -79.95609 60 -83.01256 430 -93.03333 80 -94.97957 160 -95.01262 100 -107.01266 780 -108.02052 60 -123.04398 50 -125.02334 70 -132.02058 90 -143.04916 60 -145.0285 50 -151.00272 1000 -152.00548 60 -163.00281 120 -164.01083 140 -169.01341 70 -185.06006 130 -213.05537 90 -227.03477 90 -229.05049 130 -255.02989 110 -257.04578 100 -271.02512 70 -284.03271 100 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O7 -Ontology: Limonoids -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: 212.8339796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 106 -59.01253 250 -61.98703 680 -63.96113 60 -67.01764 250 -68.9969 90 -69.03329 70 -71.01254 300 -71.04896 50 -78.98463 140 -79.05402 70 -81.03329 50 -83.04893 90 -85.02823 130 -94.97961 260 -95.01259 260 -95.04898 130 -96.95884 60 -97.02825 200 -107.04906 130 -109.02835 120 -109.06469 60 -111.04392 90 -119.04907 60 -119.08549 50 -121.06472 210 -123.04403 90 -133.06482 110 -134.07269 60 -135.04407 60 -135.08049 190 -137.05974 60 -145.06488 90 -147.04417 440 -147.08057 340 -149.05988 90 -149.09618 560 -150.09949 60 -151.07547 80 -153.09117 100 -157.06493 60 -159.08063 70 -161.09628 110 -163.07558 100 -163.11195 180 -165.09119 100 -171.08078 70 -173.09644 50 -175.07567 110 -175.11203 70 -184.00096 100 -185.0966 70 -187.07584 60 -187.11218 60 -189.12776 110 -197.09663 160 -199.11221 60 -201.09171 60 -201.12785 70 -203.1073 60 -203.14362 50 -211.07603 50 -211.11237 50 -213.09175 80 -213.12817 60 -215.10738 90 -217.00259 80 -229.12323 80 -229.15967 50 -241.07225 230 -241.57373 60 -243.1028 110 -248.07996 1000 -248.58148 280 -249.07829 90 -257.11856 190 -257.19113 90 -265.12366 110 -266.13055 60 -267.17569 70 -273.11353 50 -283.26443 60 -285.18625 140 -295.17047 60 -311.16736 50 -317.15475 200 -321.18579 50 -325.18311 140 -331.17068 50 -332.17773 50 -333.15012 70 -337.18118 160 -339.19733 100 -347.20172 120 -349.14481 100 -361.14478 210 -362.14838 50 -363.19693 70 -365.17599 60 -365.21262 70 -383.18689 60 -391.19199 150 -407.18674 270 -408.19022 70 -409.20221 80 -435.18149 160 -453.19244 60 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O7 -Ontology: Limonoids -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: 212.8339796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 64 -59.01253 370 -61.98703 1000 -63.96113 130 -67.01765 500 -68.99686 100 -69.03327 90 -71.01252 390 -78.98463 150 -79.054 100 -79.95605 70 -81.03329 80 -83.04894 100 -85.02822 110 -93.03332 50 -94.97961 400 -95.01257 220 -95.04899 190 -96.95889 100 -97.02824 180 -107.04903 190 -109.02831 80 -111.04395 80 -119.04912 120 -119.08544 70 -121.06477 320 -122.0362 60 -123.04407 100 -133.06473 210 -134.07254 70 -135.04399 100 -135.08051 250 -145.06477 120 -147.04413 390 -147.08044 390 -149.05983 70 -149.09612 420 -159.08061 80 -161.09624 140 -163.07559 80 -163.11198 230 -173.09645 50 -175.07565 90 -184.00101 930 -184.50354 220 -185.0965 90 -187.07587 60 -187.1122 50 -189.12788 100 -197.09665 140 -213.09166 70 -214.33855 60 -214.35196 80 -214.3698 80 -215.10715 80 -229.12317 50 -239.10754 70 -241.07224 160 -248.08 820 -248.58148 190 -257.11832 70 -265.1236 80 -317.15488 190 -325.18375 110 -361.14478 130 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O7 -Ontology: Limonoids -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: 212.8339796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01252 220 -61.98702 720 -63.96114 200 -67.01763 330 -68.9969 50 -69.03329 60 -71.01255 170 -78.9846 50 -79.05403 70 -79.95606 340 -81.0333 60 -94.97961 280 -96.9589 80 -107.04908 120 -119.04908 70 -121.06476 130 -133.0648 90 -135.04407 100 -145.06491 50 -147.08058 70 -163.11198 80 -176.99318 90 -184.00101 1000 -184.50261 170 -184.99869 80 -197.02728 50 -287.03836 60 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -125.02325 1000 -126.02654 60 -151.00269 120 -152.01076 70 -177.0549 70 -178.99779 60 -201.05522 110 -215.07094 80 -243.06625 150 -259.06134 670 -260.06479 100 -285.04056 60 -287.05649 100 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03322 70 -65.00194 50 -83.01254 80 -107.0126 60 -125.02328 1000 -126.02653 60 -151.00267 150 -152.0107 120 -173.06006 70 -177.0549 190 -201.05511 80 -215.07098 70 -259.06116 190 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03322 550 -63.02269 190 -65.00195 320 -81.03329 90 -83.01254 320 -93.03332 70 -107.01267 160 -123.04398 70 -124.01543 110 -125.02326 1000 -126.02657 60 -131.04912 70 -133.02838 80 -135.0441 50 -151.0027 150 -152.01074 100 -173.06003 70 -177.05493 270 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 130 -61.98701 500 -63.96111 50 -78.98462 120 -79.95605 60 -83.04893 110 -94.97955 1000 -96.95882 260 -100.93233 110 -110.95676 60 -110.97453 70 -115.91948 320 -116.92725 70 -130.94304 110 -159.10173 160 -161.02351 100 -255.23293 60 -283.26422 110 -311.16891 80 -315.0723 50 -319.19153 60 -325.18448 80 -339.19992 70 -473.28314 80 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.0125 130 -61.98701 480 -63.96111 80 -78.9846 110 -79.95603 130 -83.04891 130 -94.97958 1000 -96.9588 320 -100.93237 130 -110.95682 50 -110.97454 70 -115.91951 430 -116.91984 50 -116.92731 80 -152.01051 60 -159.10173 60 -161.02341 110 -255.23289 50 -283.26443 70 -311.16882 70 -325.18442 70 -339.2001 60 -473.28281 70 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0125 140 -61.987 550 -63.96111 160 -78.9846 60 -79.95603 440 -80.96385 60 -83.04891 100 -94.97957 1000 -96.9588 390 -99.92451 130 -100.93235 110 -108.02042 80 -110.97454 70 -115.91949 450 -116.91983 50 -116.92729 80 -133.02841 80 -152.91658 50 -161.02344 60 -183.01129 250 -205.15921 50 - -NAME: poliumoside -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 266.7111811 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011965; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01244 50 -135.04395 80 -161.02335 1000 -162.02667 100 - -NAME: poliumoside -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 266.7111811 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 80 -133.02829 200 -135.04393 130 -161.0233 1000 -162.02667 90 - -NAME: poliumoside -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 266.7111811 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 90 -71.01246 50 -123.04383 50 -132.02043 90 -133.02831 1000 -134.03152 80 -135.04393 180 -161.0233 520 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: O-glycosyl compounds -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011971; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0125 210 -61.987 80 -69.03326 50 -71.01251 150 -78.98461 60 -81.03329 520 -89.02311 250 -89.04151 60 -94.97957 120 -99.00748 80 -101.02314 90 -115.91948 110 -125.02322 1000 -126.02659 70 -151.07547 80 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: O-glycosyl compounds -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0125 430 -61.98701 140 -63.9611 70 -69.03326 150 -71.01251 270 -73.0282 90 -78.98461 90 -79.95605 70 -81.03329 1000 -82.03664 60 -89.02311 270 -89.0415 80 -94.97958 210 -96.95882 90 -99.00751 160 -101.02314 110 -115.91951 220 -116.92734 70 -125.02325 690 -149.02342 80 -151.07542 60 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: O-glycosyl compounds -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.0125 880 -61.987 310 -63.9611 280 -69.03326 450 -71.01251 440 -72.99181 60 -73.02819 210 -78.98462 110 -79.95605 400 -80.96388 100 -81.03329 1000 -82.03665 60 -85.0282 60 -87.00748 60 -89.02312 110 -89.04152 120 -94.97958 450 -95.04893 100 -96.95882 190 -99.0075 160 -99.92453 130 -100.93233 80 -101.02312 60 -115.91947 490 -116.91987 50 -116.92733 130 -121.02839 80 -125.02321 120 -149.02342 90 -183.01137 90 -184.00107 60 - -NAME: verproside -PRECURSORMZ: 497.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 80 -71.01245 50 -94.97948 90 -109.02818 360 -111.00742 80 -137.02324 50 -152.01044 140 -153.0182 1000 -154.02162 80 -163.03902 60 -221.04485 760 -222.04826 90 -335.07703 130 -497.13016 110 - -NAME: verproside -PRECURSORMZ: 497.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 150 -71.01246 80 -85.02814 150 -94.97949 100 -97.02811 70 -108.02032 60 -109.02819 1000 -110.03155 60 -111.00744 140 -137.02322 90 -152.01042 160 -153.0182 850 -154.02159 60 -175.03902 70 -193.04968 70 -221.04497 280 - -NAME: verproside -PRECURSORMZ: 497.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 120 -71.01247 70 -85.02813 130 -94.97947 80 -108.02032 90 -109.02816 1000 -110.03157 60 -111.00742 70 -124.01528 50 -137.02324 50 -153.01823 120 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01247 60 -61.987 80 -71.01249 60 -97.02821 70 -134.03612 610 -135.04404 140 -137.02322 130 -145.02835 60 -149.05963 80 -151.03902 50 -161.02353 60 -163.03902 440 -175.03923 80 -178.02623 110 -193.04991 690 -194.05331 80 -202.06293 70 -218.05801 200 -233.08153 180 -243.06595 90 -246.0531 400 -247.05652 60 -261.07666 1000 -262.08017 150 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 50 -61.987 70 -71.0125 50 -84.02033 60 -97.0282 80 -108.02039 70 -111.00748 80 -133.02832 70 -134.03609 1000 -135.03923 60 -135.04399 230 -136.0154 50 -137.02327 250 -145.02834 60 -149.05972 70 -160.01558 110 -161.02354 170 -162.03163 100 -163.03918 210 -175.03928 70 -178.02638 100 -193.04985 240 -200.04723 50 -202.06293 70 -218.05785 280 -233.08156 60 -246.05296 240 -261.07666 110 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF011991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -61.987 90 -84.02032 50 -97.02818 70 -105.03329 50 -107.04896 70 -108.02036 80 -109.02821 90 -111.00748 60 -121.02827 70 -132.02051 70 -133.02835 210 -134.03618 1000 -135.03934 60 -135.04413 260 -137.02325 200 -160.01555 240 -161.02373 150 -162.03149 110 - -NAME: 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MLRDPISQDDYRHC-BSTKLLGTSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 218.1960512 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF011998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01251 210 -61.98701 1000 -63.9611 150 -78.98462 290 -79.95605 80 -83.04893 60 -89.02312 60 -89.04153 80 -93.03329 80 -94.97957 650 -96.95882 280 -109.02827 90 -115.91949 300 -116.92733 170 -130.94304 90 -135.00768 130 -153.01837 150 -163.00281 510 -167.03409 110 -213.01147 90 -217.00249 90 -248.07982 50 -255.23289 90 -283.11047 120 -283.26431 290 -284.2677 60 -296.03247 250 -297.15295 80 -311.0563 560 -311.16888 250 -312.02802 70 -312.05942 100 -325.18442 180 -327.05096 490 -328.05447 90 -339.20001 170 -459.32697 80 -469.28418 80 -473.28296 240 -474.28607 70 -483.30026 60 -485.27805 50 - -NAME: 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MLRDPISQDDYRHC-BSTKLLGTSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 218.1960512 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF011999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01251 260 -61.98702 1000 -63.9611 270 -78.9846 260 -79.95605 220 -80.96387 70 -89.02312 50 -89.04151 70 -93.03329 90 -94.97958 710 -96.95881 620 -99.92453 70 -109.0283 110 -115.91954 370 -116.92735 190 -135.00764 240 -153.01834 250 -163.0027 240 -167.0341 70 -183.01132 80 -239.03488 50 -255.23289 80 -267.03006 120 -268.03763 80 -283.02475 60 -283.11069 120 -283.26443 160 -296.03278 400 -297.03622 70 -297.15305 80 -311.0564 160 -311.16885 250 -312.02786 220 -325.18442 170 -327.0513 220 -339.2001 160 -459.32724 60 -473.28281 190 -474.28641 60 - -NAME: 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 473.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MLRDPISQDDYRHC-BSTKLLGTSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 218.1960512 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01251 240 -61.98701 1000 -63.9611 470 -78.9846 150 -79.95604 570 -80.96387 90 -91.01765 200 -93.03329 100 -94.97958 680 -96.95881 700 -99.92452 140 -109.02829 90 -115.91953 370 -116.92735 170 -123.00761 90 -124.01545 50 -132.02057 90 -135.00764 230 -153.01834 190 -183.01131 630 -184.00105 60 -195.04453 60 -205.15921 140 -211.03957 110 -223.03978 50 -239.03477 170 -255.03 90 -267.03006 140 -283.02481 60 -283.11069 70 -457.25165 50 - -NAME: picroside II -PRECURSORMZ: 511.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13 -Ontology: Hydrolyzable tannins -INCHIKEY: AKNILCMFRRDTEY-NUGKWEEESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 220.0871066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01243 70 -85.02813 90 -97.02812 50 -108.0203 60 -111.00741 240 -123.04384 430 -151.03889 60 -152.01048 80 -166.02615 150 -167.03391 980 -168.03728 90 -192.04192 80 -207.06555 220 -235.06068 1000 -236.06413 130 - -NAME: picroside II -PRECURSORMZ: 511.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13 -Ontology: Hydrolyzable tannins -INCHIKEY: AKNILCMFRRDTEY-NUGKWEEESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 220.0871066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01243 170 -61.98696 50 -71.01244 90 -81.0332 80 -83.0125 80 -85.02814 320 -91.01756 70 -94.97948 70 -97.02812 90 -107.01247 110 -108.02032 280 -111.0074 340 -123.00747 120 -123.04382 1000 -124.0153 70 -124.04718 70 -125.02312 70 -135.04391 60 -136.0154 70 -151.00255 200 -151.03891 90 -152.0105 260 -166.02614 210 -167.03394 880 -168.03726 70 -189.0549 60 -192.04189 310 -202.02635 50 -207.06555 280 -220.03697 80 -235.0607 330 - -NAME: picroside II -PRECURSORMZ: 511.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13 -Ontology: Hydrolyzable tannins -INCHIKEY: AKNILCMFRRDTEY-NUGKWEEESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 220.0871066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -55.01753 70 -57.03319 180 -59.01243 320 -61.98696 100 -65.00187 100 -67.01753 120 -69.03318 70 -71.01246 160 -79.95598 70 -81.0332 390 -83.01248 120 -85.02814 460 -91.01757 540 -93.03323 60 -94.97945 120 -95.01249 210 -97.02811 150 -107.0125 490 -108.02032 1000 -109.02377 60 -109.02814 140 -111.00741 270 -123.0075 400 -123.04384 770 -124.01529 210 -124.04719 50 -125.02312 320 -135.04399 80 -136.01538 180 -151.00252 130 -152.01041 490 -163.03903 60 -164.04689 50 -167.03392 150 -174.03127 100 -192.04198 140 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Coumaric acids and derivatives -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -164.04692 60 -190.02634 460 -205.04996 1000 -206.05333 120 -223.06078 190 -265.07159 60 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Coumaric acids and derivatives -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -149.02325 60 -164.04694 120 -175.00278 150 -190.0264 1000 -191.02959 100 -205.04999 450 -223.06064 70 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Coumaric acids and derivatives -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98699 50 -91.01759 100 -119.01262 320 -121.0283 80 -147.00763 190 -149.02332 290 -164.04701 50 -165.01834 80 -175.0027 1000 -176.00574 100 -190.02632 740 -191.02917 70 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -113.02315 110 -135.04401 120 -161.02339 1000 -162.02675 90 -179.03406 100 -461.16647 70 -593.20947 60 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 60 -71.0125 80 -85.02818 60 -113.02314 140 -133.02837 200 -135.04398 230 -161.02333 1000 -162.02675 90 -179.0341 70 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01248 90 -71.0125 80 -85.02819 100 -132.02051 90 -133.02831 1000 -134.03154 80 -135.04401 290 -161.02345 510 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Flavonoid O-glycosides -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04912 170 -135.00768 450 -153.01846 120 -255.0663 1000 -256.06967 170 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Flavonoid O-glycosides -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -91.01769 110 -119.04911 730 -120.05241 60 -135.00769 1000 -136.01103 80 -148.01567 50 -153.01846 280 -255.06642 370 -256.06973 60 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Flavonoid O-glycosides -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -91.01769 520 -119.0491 1000 -120.05246 90 -135.00774 390 -148.01564 50 -153.01839 90 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -94.97952 260 -125.02318 1000 -126.02654 70 -151.00266 470 -175.00284 60 -229.05025 60 -283.06104 60 -309.0405 400 -310.04388 80 -321.04044 60 -341.03003 170 -345.11325 60 -371.09219 380 -372.09564 90 -415.08234 260 -416.08566 60 -435.07199 110 -471.0929 110 -497.12402 60 -503.08337 110 -541.11377 70 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98699 60 -63.96109 50 -65.00192 70 -79.95603 70 -93.03328 50 -94.97951 270 -107.01257 130 -125.02319 1000 -126.02652 60 -151.00266 620 -175.00281 60 -229.05029 60 -277.0506 90 -283.06107 90 -308.03271 140 -309.04047 400 -310.04388 70 -321.04047 80 -341.03 180 -345.11322 50 -371.09225 250 -372.09579 70 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -61.987 120 -63.02269 50 -63.96109 170 -65.00192 660 -79.95603 370 -83.01252 300 -93.0333 250 -94.97953 450 -96.95881 70 -107.01257 570 -119.04901 100 -125.02319 1000 -126.02663 60 -131.01266 60 -145.02843 70 -151.00267 550 -161.02351 50 -183.01143 100 -197.0602 70 -209.06027 80 -227.03445 60 -229.05031 60 -237.05536 70 -253.05035 70 -269.04526 50 -277.05048 150 -280.03745 90 -281.04504 100 -308.03244 180 -309.03986 150 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 100 -71.0125 60 -85.02819 240 -95.01255 70 -99.00747 70 -113.02315 180 -253.05057 1000 -254.05392 160 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 100 -71.0125 80 -85.02818 180 -99.00749 60 -113.02317 50 -253.05058 1000 -254.05399 160 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03322 60 -59.0125 210 -63.02267 320 -65.00192 150 -71.0125 220 -75.00744 70 -85.0282 150 -87.00745 80 -99.00744 80 -107.01257 140 -119.04903 60 -143.04921 260 -145.02838 100 -151.0027 50 -165.07021 60 -181.06528 60 -209.06029 150 -253.0506 1000 -254.05399 160 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.987 50 -94.97955 170 -96.95882 60 -485.32751 200 -486.33139 60 -487.34302 1000 -488.3465 320 -489.34946 60 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.98701 90 -94.97955 280 -96.95882 110 -124.0392 80 -485.32758 130 -487.34302 1000 -488.34656 320 -489.3494 60 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01251 160 -61.98702 350 -63.96111 210 -71.01251 60 -78.95773 60 -78.98461 90 -79.95603 470 -89.04154 50 -94.97958 1000 -96.95882 460 -98.02348 60 -99.92458 120 -110.97454 90 -115.91958 110 -116.92735 80 -124.03927 230 -183.01135 160 -184.00101 130 -205.15932 70 -487.34351 60 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: 203.3052356 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012061; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01252 770 -61.98704 180 -63.96112 70 -68.99688 70 -71.01254 140 -78.98463 260 -85.02823 60 -89.02315 100 -94.97958 180 -101.0232 1000 -111.00756 90 -123.04398 160 -143.03391 70 -149.0598 50 -181.04996 50 -225.0766 60 -243.08719 170 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: 203.3052356 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01252 850 -61.98704 200 -63.96112 110 -68.99688 200 -71.01255 170 -78.98463 230 -85.02822 80 -89.02315 80 -94.97957 190 -96.95888 80 -101.02321 1000 -111.00758 150 -123.04401 150 -125.02328 60 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: 203.3052356 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01252 1000 -61.98705 310 -63.96112 380 -68.99689 790 -69.03327 60 -71.01255 170 -78.98463 230 -79.95608 170 -80.96391 70 -81.03328 70 -83.04895 90 -85.02821 80 -94.97957 300 -96.95889 150 -97.02825 60 -101.02321 590 -111.00758 180 -123.04401 100 -125.02327 60 -183.0114 90 - -NAME: eriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -135.0441 340 -151.00269 1000 -152.00607 80 -193.0136 60 -235.02464 110 -284.03278 50 -285.0405 70 -287.05637 90 -293.04562 70 -339.07205 60 -459.11459 170 - -NAME: eriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.01267 110 -135.04408 570 -151.0027 1000 -152.00604 80 -285.04031 60 -293.04593 60 - -NAME: eriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.00199 370 -83.01256 130 -107.01268 380 -134.03627 70 -135.0441 1000 -136.04741 80 -151.00272 420 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98701 70 -94.97953 50 -121.02828 340 -133.0648 50 -151.03903 60 -161.05983 190 -189.05495 290 -300.02777 50 -301.03546 1000 -302.03891 160 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 50 -61.98701 100 -94.97953 90 -121.02829 430 -133.02843 50 -133.06479 210 -135.04407 50 -161.05981 260 -189.05495 120 -284.03268 50 -300.02765 110 -301.03543 1000 -302.03891 160 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 66 -55.01757 150 -59.01249 190 -61.98701 440 -63.96111 150 -65.00195 220 -71.01254 110 -78.9846 60 -79.95605 240 -81.03326 50 -85.02816 70 -93.0333 90 -94.97953 310 -95.01254 90 -96.95884 190 -97.02821 70 -99.9245 70 -107.049 80 -108.02047 110 -109.02823 210 -109.99973 60 -111.00751 100 -115.05407 80 -115.91943 50 -116.92734 60 -117.03339 70 -121.02829 1000 -122.03167 70 -123.00759 60 -123.04395 60 -131.04915 310 -133.02841 890 -133.06479 780 -134.03156 60 -134.06818 70 -135.04407 350 -136.98689 200 -137.02336 360 -139.00256 310 -143.04921 50 -145.02849 80 -158.03644 70 -159.0443 160 -161.05984 130 -163.00284 90 -164.01067 80 -164.98203 80 -165.01848 160 -165.98993 50 -166.99776 160 -175.03923 100 -183.01135 330 -183.04443 50 -187.03925 90 -192.00569 80 -199.03954 90 -201.01874 90 -201.0551 80 -203.03432 60 -211.03938 90 -215.03444 50 -227.03448 120 -229.05014 60 -255.02974 160 -284.03259 180 -300.02737 90 -301.03543 290 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: Saccharolipids -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01253 820 -63.96114 110 -68.9969 240 -69.03329 110 -71.01257 470 -78.98466 170 -89.02317 580 -94.97958 150 -101.02323 1000 -113.02328 260 -119.03387 280 -119.04913 240 -121.02837 350 -153.0184 120 -223.06091 140 -299.1138 120 -453.14087 150 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: Saccharolipids -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01253 1000 -61.98702 60 -63.96114 170 -68.9969 470 -69.03329 130 -71.01257 510 -78.98466 160 -85.02822 90 -89.02318 330 -93.03337 140 -94.97958 160 -95.0126 50 -99.00755 70 -101.02323 820 -113.02328 190 -119.03384 90 -119.04912 270 -121.02839 310 -149.02344 60 -153.01839 220 -300.02753 50 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: Saccharolipids -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01253 910 -61.98705 60 -63.96112 250 -68.9969 1000 -69.03328 120 -71.01257 340 -78.98466 60 -79.95611 80 -85.02822 110 -93.03336 290 -94.9796 160 -95.0126 50 -99.00754 50 -101.02323 250 -111.00763 50 -119.04916 270 -121.02838 200 -125.02338 80 -153.01849 70 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98699 140 -94.97955 130 -96.95879 150 -125.0232 180 -151.00258 80 -178.99779 160 -191.05537 70 -243.06592 80 -259.06097 1000 -260.06442 150 -283.061 120 -287.05597 170 -301.07178 90 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0125 50 -61.98699 220 -94.97955 210 -96.95879 260 -125.02319 630 -151.00255 280 -152.01108 50 -153.0183 80 -173.05992 80 -178.99765 230 -191.0553 100 -201.05513 60 -215.07086 230 -243.06612 80 -259.06113 1000 -260.06448 150 -283.0611 70 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03322 300 -59.01249 100 -61.98699 430 -63.02267 130 -63.96109 80 -65.00192 260 -79.956 180 -81.03326 210 -83.01253 290 -93.03327 220 -94.97956 370 -96.95879 530 -107.0126 330 -109.02825 70 -110.97453 50 -121.02827 60 -123.04397 100 -124.01538 110 -125.02322 1000 -126.02654 60 -131.04906 60 -133.02832 110 -137.02324 70 -149.02338 60 -151.00255 590 -152.01126 90 -153.01834 160 -172.05211 140 -173.06001 280 -175.03922 70 -177.05486 130 -178.99777 90 -183.01135 80 -191.05545 70 -215.07094 180 -259.06113 110 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: Coumaric acid esters -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.0489 120 -145.02823 1000 -146.03163 90 -163.03889 220 -291.08719 60 -377.12387 120 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: Coumaric acid esters -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03321 130 -119.0489 140 -145.02831 1000 -146.03157 100 -163.03894 90 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: Coumaric acid esters -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03328 1000 -118.03657 90 -119.0489 180 -145.02824 990 -146.03163 90 - -NAME: [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 667.224365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O16 -Ontology: Cinnamic acid esters -INCHIKEY: RTCISXKUWWQSRF-FKGKEHBJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 246.458589 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.98696 600 -63.96104 90 -78.98454 180 -79.95599 90 -94.97948 1000 -96.95872 580 -283.06104 370 -284.06451 70 - -NAME: [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 667.224365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O16 -Ontology: Cinnamic acid esters -INCHIKEY: RTCISXKUWWQSRF-FKGKEHBJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 246.458589 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98698 640 -63.96105 120 -78.98455 130 -79.95599 160 -94.97948 1000 -96.95879 610 -115.9194 60 -268.03763 180 -283.06085 230 - -NAME: [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 667.224365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O16 -Ontology: Cinnamic acid esters -INCHIKEY: RTCISXKUWWQSRF-FKGKEHBJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 246.458589 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.98697 670 -63.96104 250 -78.98454 80 -79.95599 440 -94.97948 1000 -96.95872 680 -115.91945 60 -268.0376 280 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -109.02831 1000 -110.03162 60 -121.02832 70 -123.00764 100 -123.04398 180 -125.02327 60 -135.00764 400 -137.02332 240 -149.02336 660 -151.03903 240 -153.01833 90 -160.01562 80 -163.00275 650 -165.0184 130 -201.05511 60 -225.0555 300 -241.05066 50 -259.06128 320 -269.04581 410 -270.0491 70 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -91.01767 60 -109.02828 1000 -110.03165 60 -121.02833 80 -123.00761 90 -123.04398 200 -135.00763 360 -137.02325 170 -139.03899 90 -149.02333 290 -151.03905 160 -153.0183 90 -160.01559 70 -163.00273 160 -225.05536 130 -269.0455 50 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -65.03834 180 -67.01761 90 -91.01768 250 -93.03333 80 -109.02829 1000 -110.03163 60 -121.02834 90 -123.04398 250 -132.02055 50 -135.00763 260 -137.02327 80 -139.03894 90 -149.02332 50 -151.03911 60 -153.0183 60 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -96.95883 100 -139.039 120 -149.02333 100 -165.01837 200 -167.03407 150 -178.99773 60 -183.01126 90 -297.15295 290 -298.15631 50 -311.16879 1000 -312.17224 190 -325.18433 940 -326.18768 190 -339.20001 430 -340.20325 90 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -96.95882 200 -109.02828 70 -121.02828 50 -124.01545 50 -139.03893 180 -149.02336 80 -165.01843 250 -167.03412 160 -178.99779 90 -183.01134 970 -184.01901 100 -197.0271 70 -297.15292 230 -311.1687 930 -312.17218 180 -325.1842 1000 -326.18753 200 -339.1998 500 -340.20337 110 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.95879 70 -124.01541 60 -183.01128 1000 -184.01474 60 -197.02707 80 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: Coumaric acids and derivatives -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -135.04401 310 -161.02341 1000 -162.02676 100 -163.03906 220 -179.03413 490 -307.08258 50 -393.11926 60 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: Coumaric acids and derivatives -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.0284 160 -135.04401 490 -161.02341 1000 -162.02673 100 -163.039 60 -179.0341 250 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.20361328125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: Coumaric acids and derivatives -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -132.02057 90 -133.02841 1000 -134.03162 70 -134.0363 110 -135.04405 730 -136.04736 60 -161.02345 700 -162.02678 60 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01246 220 -61.98696 200 -71.01246 120 -85.02813 130 -89.02304 100 -94.9795 110 -96.95874 90 -101.02307 80 -107.04895 150 -113.02311 50 -125.05957 220 -135.04393 60 -151.07529 390 -169.086 180 -173.04453 50 -179.03403 80 -191.05519 1000 -192.05852 80 -213.07613 60 -329.24854 50 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 380 -61.98697 250 -71.01246 190 -83.04885 70 -85.02812 210 -87.0074 50 -89.02305 90 -93.03323 80 -94.9795 140 -96.95875 190 -101.02309 70 -107.04896 240 -113.02317 50 -125.05955 250 -135.04393 120 -137.0596 70 -151.07526 350 -191.05531 1000 -192.05873 80 -271.17026 80 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03319 140 -59.01246 1000 -61.98696 630 -63.96105 70 -67.01759 50 -69.0332 50 -71.01246 430 -72.99174 50 -73.02815 60 -79.95599 290 -81.03326 100 -83.04886 320 -85.02813 830 -87.00738 170 -93.03322 410 -94.9795 360 -96.95873 560 -107.04894 490 -109.0282 80 -111.04388 60 -119.04891 100 -125.05956 130 -127.03883 110 -133.02832 100 -133.06467 80 -134.03616 100 -135.04395 300 -137.05959 130 -151.07532 220 -161.0233 60 -183.01111 70 -191.05522 610 - -NAME: lamalbid -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: HHDWDLBSGSYIQQ-GNDDPXJISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3(O)C -RETENTIONTIME: -CCS: 195.7871926 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 310 -61.987 250 -63.96109 60 -71.0125 150 -73.02817 120 -78.9846 200 -79.95603 50 -89.02309 110 -94.97955 1000 -96.95879 610 -101.02311 250 -110.97452 80 -111.00748 90 -113.02314 50 - -NAME: lamalbid -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: HHDWDLBSGSYIQQ-GNDDPXJISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3(O)C -RETENTIONTIME: -CCS: 195.7871926 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0125 340 -61.98699 250 -63.96109 90 -71.0125 160 -73.02818 130 -78.9846 180 -79.95604 110 -80.96386 50 -85.02819 70 -89.02309 70 -94.97955 1000 -96.95879 700 -101.02312 260 -110.97453 80 -111.0075 110 - -NAME: lamalbid -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: HHDWDLBSGSYIQQ-GNDDPXJISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3(O)C -RETENTIONTIME: -CCS: 195.7871926 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 310 -61.98702 290 -63.9611 190 -68.99685 170 -71.01251 130 -73.02816 80 -78.98461 110 -79.95605 400 -80.96387 60 -83.01252 50 -85.02818 60 -94.97956 1000 -96.95882 820 -99.92454 70 -101.02318 140 -110.97449 80 -111.00753 90 -115.91949 50 -183.01141 70 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01253 230 -69.03328 120 -71.01257 70 -78.98466 90 -79.9561 60 -89.02317 90 -94.97959 740 -96.95889 1000 -110.95683 50 -110.97456 150 -113.02328 150 -121.02837 60 -121.06477 220 -139.00264 80 -151.03912 50 -165.05487 100 -183.06564 110 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01254 240 -63.96114 60 -69.03329 200 -71.01255 90 -78.98464 80 -79.95608 120 -89.02316 70 -94.97961 710 -95.04902 60 -96.9589 1000 -110.97462 140 -113.02326 110 -121.02837 50 -121.06476 200 -139.00267 90 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01253 210 -63.96114 100 -69.03328 200 -71.01257 80 -79.95611 370 -94.9796 620 -96.95887 1000 -110.97456 120 -121.06478 50 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Terpene glycosides -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 1000 -61.98698 90 -69.03323 490 -71.01249 270 -89.02307 260 -95.0489 160 -101.02309 220 -113.02314 150 -119.03376 100 -121.02831 180 -121.06465 820 -122.06805 70 -123.04392 60 -139.00256 260 -139.07529 200 -149.02333 120 -153.0546 80 -165.05467 480 -183.06541 50 -209.04491 280 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Terpene glycosides -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01248 1000 -61.98698 110 -69.03323 700 -71.01248 370 -85.02815 70 -89.02307 190 -95.0489 260 -101.02309 160 -106.04118 80 -113.02313 150 -121.02831 200 -121.06464 890 -122.06805 80 -123.04391 140 -139.00256 310 -139.0753 180 -147.04407 60 -149.02338 100 -151.03899 50 -165.05466 210 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: Terpene glycosides -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 1000 -61.98699 150 -69.03324 820 -71.01249 360 -79.95601 60 -85.0282 110 -94.97952 50 -95.04891 340 -106.04115 240 -111.00746 140 -121.02825 200 -121.06464 340 -123.04391 190 -139.00253 180 -139.07526 60 -183.01129 50 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -323.056 70 -398.10056 50 -421.16595 1000 -422.16913 260 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -311.05612 160 -323.056 910 -324.05933 160 -351.08752 50 -363.08746 140 -365.10281 110 -366.1102 140 -377.10278 200 -378.10718 50 -398.10062 180 -421.16574 1000 -422.16901 260 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -93.03325 60 -109.02827 140 -121.02829 160 -123.04398 70 -133.02838 190 -135.04405 50 -139.03894 60 -148.01553 150 -149.02338 310 -185.06006 50 -189.01868 130 -214.02663 130 -215.03453 200 -239.07104 70 -241.05026 50 -251.07109 100 -253.05029 90 -265.05054 50 -267.06622 210 -279.06619 190 -295.06091 160 -297.04025 50 -311.05627 130 -322.04807 70 -323.056 1000 -324.05936 170 -335.05609 60 -351.08725 80 -354.03799 50 -363.0874 290 -365.10287 190 -377.10294 270 -405.13455 190 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 180 -61.987 130 -69.03325 240 -71.01251 70 -87.00744 540 -89.02309 80 -94.97954 210 -95.04893 580 -96.9588 70 -113.02316 860 -121.02829 470 -121.06466 110 -123.04396 50 -139.00256 1000 -139.03893 230 -140.00594 60 -165.05467 260 -183.06543 50 -207.06573 200 -209.04498 60 -233.08171 300 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 180 -61.987 130 -69.03325 560 -71.0125 80 -87.00743 510 -94.97957 190 -95.04893 450 -96.9588 80 -111.00751 110 -113.02316 790 -121.02831 290 -121.06468 120 -123.04395 90 -139.00255 1000 -139.03886 80 -140.00589 70 -165.05482 60 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 180 -61.98701 140 -67.0176 80 -68.99688 130 -69.03325 1000 -71.0125 80 -79.95602 110 -87.00745 220 -94.97958 180 -95.04893 270 -96.95881 80 -111.00755 480 -113.02319 170 -121.02831 160 -123.044 70 -139.00252 520 - -NAME: Pechueloic Acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Guaianes -INCHIKEY: ZFHSKBJBODQVBX-AXTRIDKLSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C(=O)CC2C(C)CC1)C -RETENTIONTIME: -CCS: 167.6566831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01252 70 -94.97958 60 -96.95883 150 -163.11197 70 -177.12775 50 -203.14355 1000 -204.147 150 -247.13383 150 -255.23283 380 -256.23624 60 -265.14801 120 - -NAME: Pechueloic Acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Guaianes -INCHIKEY: ZFHSKBJBODQVBX-AXTRIDKLSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C(=O)CC2C(C)CC1)C -RETENTIONTIME: -CCS: 167.6566831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01252 110 -79.95608 80 -94.97958 120 -96.95883 370 -109.06467 110 -120.05691 60 -135.08051 60 -149.09618 90 -163.11197 140 -177.12776 50 -184.00107 70 -188.12006 80 -203.14355 1000 -204.14702 150 -255.23285 220 -265.14801 90 - -NAME: Pechueloic Acid -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Guaianes -INCHIKEY: ZFHSKBJBODQVBX-AXTRIDKLSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C(=O)CC2C(C)CC1)C -RETENTIONTIME: -CCS: 167.6566831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01251 240 -63.96111 70 -74.9895 50 -79.95609 360 -80.96391 80 -94.97957 260 -96.95886 1000 -109.06473 280 -110.95683 60 -110.97454 70 -120.05692 90 -121.06474 90 -135.08051 80 -137.09618 60 -149.09625 130 -152.91667 140 -161.09624 90 -163.11194 190 -184.0011 60 -203.1436 300 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: SCIGYBYAZUFDLA-LUVHZPKESA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC=5C=CC=CC5 -RETENTIONTIME: -CCS: 233.7106874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01249 130 -61.987 440 -71.0125 90 -78.9846 70 -85.0282 190 -94.97955 390 -95.01255 50 -96.9588 80 -99.00749 60 -113.02316 120 -115.91948 60 -147.04414 130 -284.0325 1000 -285.03799 250 -299.05621 360 -300.05933 60 -311.16888 210 -325.18439 180 -339.19992 60 -473.28262 60 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: SCIGYBYAZUFDLA-LUVHZPKESA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC=5C=CC=CC5 -RETENTIONTIME: -CCS: 233.7106874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 120 -61.987 390 -71.0125 90 -79.95603 70 -85.02819 120 -94.97956 340 -96.9588 100 -115.91947 60 -147.04413 50 -183.01129 50 -283.02487 50 -284.0325 1000 -285.03726 220 -311.16885 160 -325.18436 140 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-6-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-1a-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: SCIGYBYAZUFDLA-LUVHZPKESA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC=5C=CC=CC5 -RETENTIONTIME: -CCS: 233.7106874 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.0125 250 -61.987 1000 -63.9611 200 -65.00194 120 -71.0125 190 -75.00742 60 -78.9846 70 -79.95602 520 -80.96386 80 -85.02819 100 -87.00744 60 -94.97956 810 -96.95879 270 -99.00748 50 -99.92448 130 -108.02042 130 -109.99968 270 -110.97453 70 -115.91947 170 -116.92735 80 -117.03342 100 -119.049 90 -136.98694 120 -152.91658 50 -163.00275 150 -165.98982 250 -183.01129 930 -184.00111 70 -184.01447 50 -197.02708 60 -200.04726 100 -205.15916 70 -211.0396 80 -227.03459 130 -239.03473 90 -255.02974 160 -283.02478 140 -284.0325 490 -285.03714 100 -311.16876 60 -325.18448 50 - -NAME: Angoroside A -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: XPLMUADTACCMDJ-LVDCRSFESA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 272.6695212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -113.02318 120 -135.04405 120 -161.02347 1000 -162.02682 100 -179.03416 100 -461.16663 80 - -NAME: Angoroside A -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: XPLMUADTACCMDJ-LVDCRSFESA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 272.6695212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.0125 70 -85.0282 60 -113.02321 150 -133.02837 210 -135.04402 220 -161.02341 1000 -162.02681 100 -179.03426 70 - -NAME: Angoroside A -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: XPLMUADTACCMDJ-LVDCRSFESA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 272.6695212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 60 -71.01253 80 -85.02823 120 -132.02052 90 -133.02837 1000 -134.03157 80 -135.04405 300 -161.02353 530 -162.02681 50 -183.01146 90 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: Epigallocatechins -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -96.95885 60 -137.02335 50 -139.03899 550 -165.01837 330 -166.02713 100 -167.03415 230 -175.00281 260 -191.03441 70 -193.01355 1000 -194.01689 100 -215.03468 50 -229.05046 60 -271.06134 80 -332.17398 70 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: Epigallocatechins -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.04889 130 -96.95886 130 -97.02824 90 -109.02831 60 -121.02834 140 -137.02336 160 -139.03899 1000 -140.0423 70 -147.00772 60 -165.01837 690 -166.02727 160 -167.03416 350 -175.00279 280 -191.03441 150 -193.01358 930 -194.01694 90 -229.05042 50 -268.09579 90 -273.04068 50 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: Epigallocatechins -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -65.00195 90 -71.0489 980 -77.03838 190 -79.01762 370 -79.95608 140 -81.03327 60 -93.03333 90 -95.0126 50 -96.95885 280 -97.02827 330 -109.02829 350 -119.0127 50 -121.02834 480 -123.00757 110 -123.04404 60 -124.01546 100 -137.02335 510 -138.03157 100 -139.03902 1000 -140.0424 70 -147.00778 270 -155.0341 50 -165.01851 650 -166.02719 130 -167.03435 180 -175.00298 130 -191.03438 160 -193.01367 350 -204.01698 100 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02829 80 -125.02325 160 -137.02328 170 -151.03903 50 -165.0184 100 -179.03424 120 -203.07094 120 -205.05011 130 -245.08177 450 -246.08551 70 -289.07178 1000 -290.07559 170 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -81.03326 90 -83.01253 90 -95.04895 90 -97.0282 210 -109.0283 860 -121.02831 110 -122.03619 60 -123.00761 190 -123.04398 390 -125.02325 1000 -135.0441 80 -137.02333 890 -139.03897 160 -149.02338 240 -150.03143 70 -151.00266 80 -151.03908 480 -159.0442 80 -161.02362 50 -161.05988 280 -162.03142 90 -164.0106 170 -165.01845 430 -167.03407 150 -175.0392 130 -175.07573 70 -179.03419 430 -187.03935 280 -188.04756 210 -202.06299 140 -203.0708 930 -204.07433 120 -205.05003 630 -206.05374 70 -221.08159 210 -227.07104 170 -245.08177 1000 -246.08557 160 -247.06107 100 -271.06152 50 -274.01202 50 -288.02649 70 -289.07202 620 -290.07574 110 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.08270263671886 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -57.03323 190 -69.03323 50 -81.03329 150 -83.01254 220 -93.03332 120 -95.01259 70 -95.04896 180 -97.02826 300 -108.02045 50 -109.02828 1000 -121.02834 200 -122.03617 90 -123.00761 140 -123.04399 810 -125.02325 520 -135.04402 90 -137.02327 580 -139.039 170 -145.02846 70 -146.03636 70 -149.02333 150 -150.03146 80 -151.03908 270 -159.04417 160 -160.05247 80 -161.05994 160 -162.03152 50 -164.01065 160 -165.01874 100 -173.05997 60 -175.03946 60 -175.07571 100 -187.03941 150 -188.04753 120 -203.07098 210 -205.05005 60 -221.08151 70 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Flavanonols -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -96.95879 140 -139.03891 240 -165.01837 50 -183.01126 90 -193.01353 60 -232.87408 130 -297.15292 290 -298.15625 50 -299.05612 60 -311.16873 1000 -312.17209 190 -325.18427 1000 -326.18762 200 -339.19989 520 -340.20303 110 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Flavanonols -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -96.95879 270 -139.03893 320 -165.01833 80 -183.01128 1000 -184.01894 90 -197.02704 60 -232.87408 150 -297.15292 200 -311.16873 860 -312.17203 160 -325.18427 1000 -326.18762 200 -339.19989 570 -340.203 120 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Flavanonols -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.9588 100 -183.01123 1000 -184.0141 70 -197.02698 70 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.9918 50 -113.02315 160 -135.04402 150 -161.02342 1000 -162.02678 100 -179.03409 140 -461.1665 110 -623.22064 60 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 60 -71.01251 90 -72.99179 60 -85.02818 80 -113.02315 190 -133.02838 190 -135.04401 260 -161.02342 1000 -162.02679 100 -179.03409 90 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01248 90 -71.01251 100 -72.99179 70 -85.02818 130 -115.91946 70 -123.04393 60 -132.02051 90 -133.02829 1000 -134.03145 80 -135.04401 360 -161.02347 500 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97948 70 -96.95876 100 -113.0231 140 -135.04396 120 -161.02339 1000 -162.0267 100 -179.03406 110 -461.16635 90 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 60 -71.01247 80 -85.02814 70 -94.97951 100 -96.95876 130 -113.02311 200 -133.02834 160 -135.04395 220 -161.0233 1000 -162.0267 90 -179.03401 120 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01247 100 -71.01249 120 -79.956 100 -85.02816 190 -94.97949 150 -95.01252 60 -96.95876 240 -113.02309 70 -123.04386 50 -132.02048 70 -133.02835 1000 -134.03156 80 -135.04396 420 -161.02336 650 -162.0267 60 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -94.97958 230 -96.95881 180 -110.9745 50 -111.00755 50 -123.04395 60 -125.02322 50 -134.03618 210 -149.05969 170 -160.01561 100 -175.03923 1000 -176.04248 110 -193.05 370 -261.07672 300 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01251 60 -94.97958 270 -96.95882 220 -110.97449 60 -133.02832 100 -134.03618 430 -149.05969 140 -160.01566 480 -175.03923 1000 -176.04234 100 -193.04999 140 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95605 140 -94.97956 240 -96.95884 240 -132.02051 380 -133.02849 150 -134.03619 360 -152.91663 60 -160.01562 1000 -161.01805 80 -175.03917 190 -183.01132 60 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -94.97959 320 -96.95886 370 -157.04974 80 -283.02499 1000 -284.0303 250 -285.04144 70 -297.04071 100 -298.04785 80 -299.05612 200 -300.02774 100 -315.05145 130 -446.08572 230 -447.08908 60 -461.10922 70 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97961 230 -96.9589 310 -255.02994 100 -283.02484 1000 -284.02942 220 -297.04056 100 -300.02753 140 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -63.96113 50 -65.00199 190 -79.9561 340 -83.01259 60 -91.01772 50 -94.97959 650 -96.95889 1000 -109.99977 50 -110.97453 80 -117.03342 630 -118.03681 50 -125.02334 60 -133.02847 60 -135.00775 280 -136.98691 170 -143.04924 60 -157.04973 60 -159.0443 110 -163.00285 630 -164.98209 210 -183.04451 320 -185.02374 110 -187.03943 60 -211.0397 110 -227.03468 260 -255.02998 570 -256.03354 90 -283.02509 420 -284.02969 90 -297.04068 80 -300.02783 150 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01252 460 -78.98465 50 -79.95609 80 -80.96392 140 -94.97958 330 -96.95888 1000 -110.95679 60 -110.97456 60 -213.01164 60 -239.07117 740 -240.07452 120 -247.83881 60 -297.15314 60 -311.16901 50 -381.25104 80 -397.22675 70 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01252 390 -79.95609 150 -80.96391 130 -94.97958 300 -96.95888 1000 -110.95681 70 -135.00772 80 -197.06018 70 -239.07123 480 -240.07449 80 -247.83884 50 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 280 -63.96113 50 -79.95609 340 -80.96392 130 -91.0177 160 -94.97959 270 -96.95888 1000 -110.95681 70 -135.00772 110 -183.0114 120 -185.892 60 -197.06018 80 -239.07178 60 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 120 -61.98698 560 -63.96108 60 -78.9846 140 -79.95602 70 -94.97952 970 -96.95879 260 -110.9567 100 -110.97448 90 -115.91943 80 -116.92725 50 -409.31094 190 -410.31454 60 -421.31113 100 -441.33728 70 -453.30081 230 -454.30453 70 -473.32721 60 -485.32733 390 -486.33038 130 -503.33801 1000 -504.34137 330 -505.34485 60 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 130 -61.98698 600 -63.96108 80 -78.95773 60 -78.98458 120 -79.95602 140 -94.97953 1000 -96.95878 320 -110.9567 100 -110.97452 90 -115.91943 100 -116.92731 60 -409.31134 220 -410.31464 70 -421.31143 100 -453.30127 190 -454.30447 60 -485.32724 180 -486.3306 60 -503.33823 130 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 120 -61.98698 690 -63.96108 180 -78.95773 90 -78.98458 70 -79.95602 500 -94.97954 1000 -96.95879 380 -99.92448 70 -110.95675 80 -110.97453 90 -115.91946 120 -116.92731 60 -152.91656 60 -183.01123 130 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: Terpene glycosides -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -59.01255 570 -61.98705 460 -68.99693 110 -71.01255 90 -79.95611 100 -85.02824 100 -89.02321 80 -94.97966 990 -96.95889 1000 -101.02325 510 -110.95689 100 -110.9746 200 -111.00764 250 -111.04403 60 -113.0233 60 -119.04913 120 -121.02839 120 -127.03895 320 -135.04413 70 -137.02336 60 -137.05978 80 -139.00262 100 -151.07553 530 -152.07886 50 -153.05472 50 -161.02362 50 -163.03926 140 -171.02916 100 -179.03433 270 -189.01884 110 -195.0658 390 -216.90906 50 -232.87434 130 -254.85635 110 -257.08203 60 -275.09274 50 -283.2644 70 -291.08771 780 -292.09097 130 -311.16895 70 -317.10324 60 -325.1846 110 -339.2001 60 -368.78848 80 -374.80566 60 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: Terpene glycosides -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01255 550 -61.98705 380 -67.01767 50 -68.99693 180 -71.01255 80 -79.95612 160 -85.02824 120 -93.03338 80 -94.97966 860 -96.95889 1000 -101.02325 350 -110.95689 80 -110.97461 170 -111.00764 260 -111.04408 60 -119.04913 200 -121.0284 110 -127.03896 230 -135.04413 100 -137.02339 60 -137.05978 100 -139.00262 150 -151.07549 240 -153.01851 60 -161.02357 80 -163.03929 120 -171.02917 130 -179.03432 160 -189.0188 60 -195.06577 100 -230.89497 60 -232.8744 130 -254.85645 170 -291.08774 130 -311.16904 50 -325.18463 90 -339.19998 50 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: Terpene glycosides -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01254 460 -61.98706 360 -67.01766 160 -68.99693 310 -71.01257 60 -79.95611 440 -85.02827 80 -91.05409 60 -93.03336 120 -94.97964 710 -96.95889 1000 -101.02322 140 -110.97463 130 -111.00761 140 -119.0491 140 -121.0285 50 -127.039 70 -135.04414 80 -137.05977 70 -139.00275 50 -152.9167 150 -161.02359 50 -183.01146 160 -254.85654 150 -288.83218 50 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.02328 1000 -126.0266 60 -149.02344 100 -177.01851 300 -217.05028 80 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03321 110 -125.02326 1000 -126.02657 60 -149.02339 210 -151.0027 50 -177.01848 220 -217.05026 60 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03323 710 -65.00195 80 -83.01254 130 -107.01267 60 -121.02834 230 -123.04399 310 -125.02325 1000 -126.02656 60 -133.02837 80 -149.02339 360 -165.05479 90 -175.03932 100 -177.01849 80 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: Terpene glycosides -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 160 -61.987 1000 -68.99686 80 -69.03326 60 -71.0125 70 -78.98459 100 -89.02309 50 -94.97957 150 -100.93237 70 -101.02312 330 -115.9195 180 -121.02834 80 -130.94305 70 -137.09605 240 -153.01828 60 -203.12822 240 -255.23288 80 -283.26437 80 -325.16553 90 -357.15585 470 -358.15918 90 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: Terpene glycosides -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01249 180 -61.987 1000 -63.96109 60 -68.99687 160 -69.03324 70 -71.0125 60 -78.9846 80 -94.97955 140 -100.93237 70 -101.02312 280 -107.0854 50 -115.91948 220 -119.08543 130 -121.02834 100 -137.09605 350 -153.0183 180 -203.12822 80 -255.2328 60 -283.2644 50 -357.15582 80 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: Terpene glycosides -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 150 -61.987 1000 -63.9611 110 -68.99687 300 -69.03326 70 -79.95604 100 -93.03329 80 -94.97956 130 -100.93235 60 -101.02312 90 -115.91947 210 -119.08541 110 -125.02323 50 -137.09607 100 -153.01833 90 -183.01132 80 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.987 220 -94.97952 70 -300.0639 60 -328.02255 150 -329.02982 140 -343.04587 1000 -344.05304 770 -345.05719 150 -359.07733 360 -360.08072 70 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98701 330 -94.97953 110 -300.02753 70 -301.0351 60 -312.99927 210 -314.00568 80 -328.02252 1000 -329.02948 610 -330.03412 110 -343.0459 830 -344.05307 580 -345.05695 110 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -61.98701 470 -65.00194 120 -79.95603 90 -94.97952 120 -136.98688 490 -213.01877 60 -214.02673 70 -230.02191 100 -242.02188 80 -245.04541 70 -257.00919 210 -258.0163 80 -270.01712 70 -271.02463 50 -285.00418 780 -286.00955 180 -299.01962 70 -300.0274 120 -301.0351 100 -312.99921 1000 -314.00397 220 -328.02249 230 -329.02945 120 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98698 1000 -63.96108 100 -78.98459 140 -94.9795 90 -115.91942 90 -225.9261 90 -297.15286 60 -301.07166 560 -302.07507 100 -311.16867 210 -325.1842 240 -339.19958 140 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98698 1000 -63.96108 110 -78.9846 100 -94.97951 100 -115.91942 100 -286.0481 60 -301.07166 280 -311.16864 180 -325.1842 200 -339.19958 120 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98698 1000 -63.96108 160 -79.95602 90 -94.97951 100 -96.95879 50 -115.91941 90 -151.00262 70 -164.01056 50 -183.01125 380 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.987 110 -425.34244 70 -469.332 380 -470.3353 130 -487.34286 1000 -488.34595 330 -489.34949 60 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98698 440 -71.04887 90 -94.97949 120 -96.95879 90 -115.91943 50 -184.00085 80 -248.07961 80 -407.33157 250 -408.33487 70 -423.32657 120 -425.34216 180 -427.32104 140 -439.32108 70 -443.35229 50 -469.33197 1000 -470.33517 320 -471.33887 60 -487.3429 680 -488.34595 230 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 50 -61.98698 1000 -63.96108 90 -71.04888 140 -79.95599 260 -94.97948 210 -96.95878 170 -115.91943 100 -183.01122 190 -184.0009 310 -205.15907 50 -427.32181 90 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98701 70 -314.04327 1000 -315.04672 180 -329.06671 610 -330.07013 110 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98701 80 -271.02493 60 -299.01971 340 -300.02328 60 -314.04327 1000 -315.04672 180 -329.06674 70 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -61.987 380 -79.95605 90 -94.97952 160 -109.02826 50 -115.91948 110 -143.04913 60 -159.04411 60 -161.99484 180 -163.00319 80 -171.04424 260 -183.04436 80 -187.03934 150 -199.03934 400 -200.04282 50 -211.03957 50 -215.03439 240 -227.03464 570 -228.03795 80 -243.02966 580 -244.03311 80 -253.01404 70 -255.02988 540 -256.03314 80 -270.01712 70 -271.02493 1000 -272.02826 150 -282.01691 90 -298.01184 80 -299.01971 910 -300.02328 150 -314.0433 210 - -NAME: 9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 635.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32O16 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: FIMKKXUVGBDUNE-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 270.2647793 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.0125 100 -61.987 540 -63.96109 70 -71.01251 70 -78.9846 110 -79.95604 110 -94.97957 1000 -96.95879 640 -109.0283 90 -110.95679 270 -110.97452 160 -115.91949 100 -135.00764 70 -153.01831 70 -163.00273 310 -255.23286 120 -283.2644 200 -311.16888 140 -325.18445 120 -339.20013 50 - -NAME: 9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 635.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32O16 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: FIMKKXUVGBDUNE-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 270.2647793 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 100 -61.987 550 -63.96109 110 -71.01251 60 -78.9846 90 -79.95603 200 -94.97956 1000 -96.95878 660 -109.02829 80 -110.95679 260 -110.97451 160 -115.91949 120 -116.92731 50 -135.00763 120 -153.01831 120 -163.00269 150 -255.2328 80 -283.2644 130 -311.16882 130 -314.04352 50 -325.18436 110 -339.20013 50 - -NAME: 9-methoxy-7-[4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 635.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32O16 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: FIMKKXUVGBDUNE-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 270.2647793 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0125 90 -61.987 680 -63.96109 170 -79.95603 600 -91.01763 140 -94.97956 1000 -95.9332 110 -96.95879 770 -99.92448 80 -109.02829 60 -110.95677 200 -110.97452 150 -115.91947 150 -116.92732 60 -135.00764 150 -153.01831 130 -183.01129 320 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -61.98703 1000 -94.97958 220 -96.95883 240 -146.96492 80 -171.9828 190 -184.00099 60 -197.90213 110 -225.92618 80 -232.87408 60 -241.07204 180 -248.07991 730 -248.58154 200 -249.07849 70 -254.85622 110 -277.21725 50 -311.16867 150 -325.18417 110 -339.19983 60 -423.32712 250 -424.33035 80 -425.34256 190 -426.34601 60 -439.32166 60 -441.33762 70 -457.3324 80 -467.31674 90 -469.33197 150 -470.33563 50 -487.34338 550 -488.34641 190 -505.13416 70 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98704 1000 -79.95609 80 -94.97957 220 -96.95887 260 -171.98271 190 -184.00101 360 -184.50366 90 -197.90205 130 -232.87427 60 -241.07198 80 -248.0799 310 -248.58167 90 -254.85641 120 -311.16898 140 -325.18454 90 -339.20023 50 -393.3168 80 -423.32706 180 -424.33057 50 -441.33759 70 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98704 1000 -79.95609 260 -94.97958 220 -96.95888 260 -108.02052 90 -152.91669 120 -171.9827 90 -183.0114 270 -184.00099 540 -184.50261 90 -197.90205 100 -254.85643 110 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Kaurane diterpenoids -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -183.01134 90 -297.15305 240 -311.16891 870 -312.17215 160 -319.22787 330 -320.23111 70 -325.18445 1000 -326.18781 200 -339.20001 530 -340.20316 110 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Kaurane diterpenoids -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -183.01132 880 -184.01917 90 -197.02707 70 -297.15302 170 -311.16873 780 -312.17218 150 -319.22797 270 -320.23129 50 -325.18427 1000 -326.18759 200 -339.19992 580 -340.20334 120 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Kaurane diterpenoids -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.01132 1000 -184.01491 70 -197.0271 90 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: Terpene glycosides -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 180 -61.987 60 -71.01251 110 -89.02309 80 -94.97958 250 -96.95881 130 -101.02313 60 -110.95681 50 -117.03341 80 -119.04905 320 -121.02835 80 -145.0284 700 -146.03174 70 -163.03914 490 -165.01842 60 -177.05486 1000 -178.05824 110 -195.06555 90 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: Terpene glycosides -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01251 220 -61.98701 70 -71.01251 110 -94.97958 280 -96.95882 150 -110.95679 60 -117.03336 220 -119.04904 570 -121.02831 110 -135.04404 60 -145.02844 1000 -146.03169 100 -161.0235 70 -163.03914 260 -177.05484 290 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: Terpene glycosides -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 360 -61.98701 130 -71.01251 160 -79.95604 230 -89.03835 120 -93.03329 140 -94.97958 450 -96.95881 270 -110.95683 60 -110.97457 60 -117.03342 750 -118.03677 70 -119.04906 770 -120.05238 70 -121.02834 140 -135.04405 100 -145.02843 1000 -146.03172 90 -161.02342 90 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6480712890623 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: Steroidal glycosides -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -94.97952 210 -96.95881 260 -147.04405 1000 -148.04739 100 -311.16885 50 -325.18442 60 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6480712890623 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: Steroidal glycosides -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -94.97953 510 -96.9588 720 -110.95673 60 -110.97446 90 -147.04405 1000 -148.04742 100 -171.04431 60 -183.01137 90 -311.16867 120 -325.18414 140 -339.19958 70 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6480712890623 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: Steroidal glycosides -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.03332 60 -94.97953 510 -95.93321 50 -96.95882 1000 -99.92449 80 -110.97453 90 -115.91947 60 -119.04902 80 -147.0441 70 -152.91658 60 -183.01128 630 -197.0271 80 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083129882812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 130 -61.98703 320 -63.96112 100 -69.03326 190 -71.01254 50 -78.98463 180 -79.95607 60 -87.00748 200 -94.97955 400 -95.04899 110 -96.95885 70 -111.00758 80 -113.02324 110 -139.00261 150 -139.03902 290 -165.05478 70 -273.11362 50 -277.07193 80 -311.16891 70 -351.12415 60 -395.11414 1000 -395.14944 180 -396.11722 240 -397.12952 150 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083129882812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -59.0125 300 -61.98703 760 -63.9611 360 -67.0176 50 -68.99689 90 -69.03325 1000 -71.01255 110 -78.98463 310 -79.95606 240 -85.02819 70 -87.00749 340 -94.97955 910 -95.01262 120 -95.04898 460 -96.95886 180 -110.95679 70 -110.97455 60 -111.00757 470 -113.02322 460 -121.02833 100 -121.0647 80 -123.04397 60 -134.03624 70 -137.05972 90 -139.00258 560 -139.03902 610 -149.02338 70 -165.05475 100 -233.08167 60 -255.10263 210 -273.11353 130 -277.07187 70 -283.26434 70 -311.16898 140 -323.12909 70 -325.18448 100 -351.12427 50 -367.1189 50 -395.11395 550 -396.11707 140 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083129882812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.0125 300 -61.98703 910 -63.96111 550 -67.01761 220 -68.99687 220 -69.03326 1000 -71.01254 100 -78.98465 140 -79.95607 640 -87.00748 140 -93.03331 120 -94.97955 850 -95.01259 270 -95.04898 440 -96.95885 220 -110.97454 60 -111.00758 590 -113.02322 150 -119.04908 90 -121.02834 190 -123.04397 60 -134.03619 240 -137.05971 90 -139.00258 330 -139.03903 70 -152.047 50 -183.01135 290 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: Terpene glycosides -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -80.9638 180 -94.97948 80 -96.95872 1000 -107.04893 50 -110.97442 100 -119.04897 60 -137.05956 140 -139.0024 60 -163.03896 90 -181.04964 120 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: Terpene glycosides -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95598 80 -80.9638 210 -94.97948 80 -96.95872 1000 -107.04893 80 -110.97443 70 -119.04896 70 -137.05956 100 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: Terpene glycosides -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95598 190 -80.9638 210 -94.97948 70 -96.95872 1000 -107.04893 80 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98694 60 -113.02304 70 -133.02826 50 -135.04387 70 -161.02327 1000 -162.02666 100 -461.16611 110 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 100 -61.98693 70 -71.01244 80 -85.02813 60 -113.02303 130 -133.02827 220 -135.04388 140 -161.02332 1000 -162.02663 90 -311.16852 50 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01243 140 -61.98694 110 -71.01244 100 -85.02814 120 -94.97945 60 -123.0438 80 -132.02039 90 -133.0282 1000 -134.03145 80 -135.04387 160 -161.02335 480 -183.01125 110 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: Terpene glycosides -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01252 280 -71.01254 140 -89.02315 120 -94.97957 180 -96.95887 280 -101.0232 170 -110.9568 60 -110.97454 90 -113.02325 70 -123.044 300 -125.02328 80 -133.02841 100 -149.02335 70 -151.03902 1000 -152.04236 90 -153.0547 80 -165.05476 250 -177.01857 330 -183.06555 280 -193.01367 60 -195.02922 120 -202.99808 80 -209.045 230 -221.00888 80 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: Terpene glycosides -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01251 350 -61.98704 70 -68.99686 70 -71.01255 160 -79.95609 50 -81.03328 80 -85.02821 50 -89.02315 70 -94.97956 210 -96.95887 330 -101.02319 210 -105.03335 60 -107.049 100 -109.02829 80 -110.95682 70 -110.97452 100 -123.04401 450 -125.02328 70 -133.02841 230 -139.03899 50 -149.02339 130 -151.03903 1000 -152.04239 80 -165.05478 200 -177.01859 260 -183.06557 190 -202.99818 50 -209.04488 80 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: Terpene glycosides -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01251 630 -61.98705 180 -67.01762 90 -68.99688 510 -69.03326 50 -71.01254 230 -79.95607 310 -81.03329 450 -85.02821 130 -89.0384 70 -93.03333 90 -94.97956 380 -95.049 130 -95.93326 60 -96.95886 690 -101.02321 290 -105.03339 230 -107.049 340 -109.02828 460 -110.95683 90 -110.97456 170 -111.00753 50 -119.04903 70 -121.02834 170 -122.03614 60 -123.044 1000 -124.04732 70 -125.02327 80 -133.02838 330 -137.05977 70 -139.03896 110 -149.02341 240 -151.03905 620 -165.05479 60 -175.00284 80 -177.01865 80 -183.01144 110 - -NAME: methyl (2R)-2-[(1S,2R,4S,9R,10R,14S,15S,17S)-17-(acetyloxy)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-15-yl]-2-hydroxyacetate -PRECURSORMZ: 559.2184448242188 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O11 -Ontology: Limonoids -INCHIKEY: QBOFNNDGXMMAOI-SQTWQLQFSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 242.2377057 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 280 -61.98697 420 -73.02814 60 -78.98457 100 -79.956 90 -87.04382 150 -94.97952 1000 -96.95874 910 -110.95672 130 -110.97447 130 -232.87398 90 -283.26425 80 -311.16864 60 -325.18417 50 -573.2348 90 - -NAME: methyl (2R)-2-[(1S,2R,4S,9R,10R,14S,15S,17S)-17-(acetyloxy)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-15-yl]-2-hydroxyacetate -PRECURSORMZ: 559.2184448242188 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O11 -Ontology: Limonoids -INCHIKEY: QBOFNNDGXMMAOI-SQTWQLQFSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 242.2377057 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 290 -61.98696 430 -63.96106 70 -72.99176 50 -73.02814 50 -78.98456 80 -79.95599 180 -87.04381 200 -94.97951 1000 -96.95872 980 -110.9567 120 -110.97446 130 -232.87395 80 -311.16864 50 -325.18414 50 - -NAME: methyl (2R)-2-[(1S,2R,4S,9R,10R,14S,15S,17S)-17-(acetyloxy)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-15-yl]-2-hydroxyacetate -PRECURSORMZ: 559.2184448242188 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O11 -Ontology: Limonoids -INCHIKEY: QBOFNNDGXMMAOI-SQTWQLQFSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 242.2377057 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01246 230 -61.98696 440 -63.96106 110 -78.95771 70 -79.95599 490 -87.04381 130 -94.97951 880 -96.95872 1000 -110.95669 90 -110.97445 110 -152.91649 120 -183.01118 150 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl propanoate -PRECURSORMZ: 573.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O11 -Ontology: Limonoids -INCHIKEY: FZBGZDZLYSLJFE-KAKKZBLCSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01253 60 -61.98704 140 -73.02821 210 -78.98463 60 -79.95607 90 -94.9796 1000 -96.95879 970 -110.95683 60 -110.97456 100 -232.87413 80 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl propanoate -PRECURSORMZ: 573.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O11 -Ontology: Limonoids -INCHIKEY: FZBGZDZLYSLJFE-KAKKZBLCSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01252 70 -61.98703 140 -73.0282 230 -79.95606 170 -94.97958 980 -96.95878 1000 -110.95681 60 -110.97453 100 -232.87421 80 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl propanoate -PRECURSORMZ: 573.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O11 -Ontology: Limonoids -INCHIKEY: FZBGZDZLYSLJFE-KAKKZBLCSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98703 150 -63.96111 70 -73.02821 150 -79.95606 470 -94.97959 820 -96.95878 1000 -110.97454 80 -152.91658 110 -183.01132 90 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl 2-methylpropanoate -PRECURSORMZ: 587.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O11 -Ontology: Limonoids -INCHIKEY: ADDLXGZBTXNVDS-PSKLQRDRSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(OC5C6(O)C(=O)C4(C)C(C(O)C(=O)OC)C(C)(C)C6OC(=O)C(C)C)C3C1 -RETENTIONTIME: -CCS: 251.2008182 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 270 -61.98701 330 -78.98462 90 -87.04387 1000 -94.97956 290 -189.09134 70 -217.0025 60 -327.12372 150 -395.18628 90 -573.23492 60 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl 2-methylpropanoate -PRECURSORMZ: 587.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O11 -Ontology: Limonoids -INCHIKEY: ADDLXGZBTXNVDS-PSKLQRDRSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(OC5C6(O)C(=O)C4(C)C(C(O)C(=O)OC)C(C)(C)C6OC(=O)C(C)C)C3C1 -RETENTIONTIME: -CCS: 251.2008182 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 330 -61.98701 390 -63.96112 70 -78.98462 80 -87.04387 1000 -94.97957 330 -189.09132 120 -327.12378 60 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0?,?.0?,??.0?,??]octadecan-17-yl 2-methylpropanoate -PRECURSORMZ: 587.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O11 -Ontology: Limonoids -INCHIKEY: ADDLXGZBTXNVDS-PSKLQRDRSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(OC5C6(O)C(=O)C4(C)C(C(O)C(=O)OC)C(C)(C)C6OC(=O)C(C)C)C3C1 -RETENTIONTIME: -CCS: 251.2008182 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 490 -61.98701 680 -63.96111 220 -78.98461 70 -79.95605 190 -87.04387 1000 -94.97955 540 -95.04894 50 -96.95882 80 -99.92451 90 -183.01131 160 -189.09132 200 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: Cinnamic acid esters -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98701 90 -94.97956 240 -96.95884 130 -147.04405 620 -148.04739 60 -151.00267 50 -271.02484 80 -284.0325 70 -285.04034 260 -300.02762 1000 -301.03415 400 -302.03809 60 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: Cinnamic acid esters -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -61.987 150 -79.95604 50 -94.97957 380 -96.95879 230 -110.9568 70 -110.97451 60 -147.04408 520 -151.00258 170 -178.99767 80 -243.02979 70 -255.02982 270 -271.02487 630 -272.02878 110 -284.03259 250 -285.04031 310 -286.04395 50 -300.02756 1000 -301.03299 260 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: Cinnamic acid esters -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.987 180 -65.00191 60 -79.95602 210 -94.97957 390 -96.9588 290 -107.01265 100 -109.02828 70 -110.95676 60 -110.97453 60 -133.02837 60 -147.0441 70 -148.01555 60 -151.00258 140 -183.01129 70 -199.03947 70 -227.03476 130 -243.02975 320 -255.02985 400 -256.034 70 -271.02487 1000 -272.02838 160 -284.03268 110 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: Cinnamic acid esters -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 110 -61.98704 500 -79.95609 80 -94.97961 1000 -96.95886 540 -110.95684 200 -110.97459 150 -147.04419 380 -232.8743 70 -248.08 60 -283.11081 60 -311.16907 60 -325.18463 80 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: Cinnamic acid esters -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 140 -61.98703 520 -79.95608 170 -94.97961 1000 -96.95885 610 -110.95685 200 -110.97459 150 -147.04417 210 -184.00107 60 -232.87428 60 -283.11081 50 -311.16904 60 -325.18457 80 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: Cinnamic acid esters -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01253 150 -61.98704 600 -79.95607 550 -94.97961 1000 -95.93327 70 -96.95885 720 -110.95685 160 -110.97459 140 -152.91664 120 -183.01138 240 -184.00113 70 - -NAME: methyl (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 563.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O13 -Ontology: Terpene glycosides -INCHIKEY: QBKMGAJNGCTGFA-NVNVVJOKSA-N -SMILES: O=C(OCC=C1C(OC=C(C(=O)OC)C1CC(=O)OC)OC2OC(CO)C(O)C(O)C2O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01244 120 -61.98696 120 -71.01247 60 -79.95599 80 -80.96381 60 -94.97951 1000 -96.95874 690 -110.95673 150 -110.97447 190 -119.04894 70 -145.02831 320 -147.04402 160 -163.03903 120 -177.05476 370 -225.00688 90 -232.87401 110 -283.26422 50 -577.2691 90 - -NAME: methyl (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 563.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O13 -Ontology: Terpene glycosides -INCHIKEY: QBKMGAJNGCTGFA-NVNVVJOKSA-N -SMILES: O=C(OCC=C1C(OC=C(C(=O)OC)C1CC(=O)OC)OC2OC(CO)C(O)C(O)C2O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 140 -61.98697 130 -71.01247 70 -79.95599 160 -80.96381 160 -94.97951 1000 -96.95874 720 -110.95673 150 -110.97448 190 -117.03333 90 -119.04894 110 -145.02829 410 -147.04401 80 -163.03905 60 -177.05478 90 -232.87398 90 - -NAME: methyl (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 563.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O13 -Ontology: Terpene glycosides -INCHIKEY: QBKMGAJNGCTGFA-NVNVVJOKSA-N -SMILES: O=C(OCC=C1C(OC=C(C(=O)OC)C1CC(=O)OC)OC2OC(CO)C(O)C(O)C2O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 130 -61.98697 140 -63.96107 60 -71.01247 60 -79.95599 530 -80.96381 240 -94.9795 1000 -95.93316 50 -96.95875 820 -110.95669 110 -110.97448 180 -117.03333 150 -119.04893 80 -145.02832 210 -152.91649 130 -183.01117 130 - -NAME: baicalin -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -85.02823 90 -113.02322 70 -269.04572 1000 -270.04913 170 - -NAME: baicalin -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -85.02823 90 -268.03775 70 -269.04565 1000 -270.04901 160 - -NAME: baicalin -PRECURSORMZ: 445.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -57.03326 70 -59.0125 260 -65.00197 360 -67.01761 70 -68.99687 60 -71.01254 290 -72.99181 50 -75.00746 90 -85.02823 180 -87.00751 100 -95.0126 150 -99.00745 80 -111.00756 50 -123.00764 110 -136.98692 420 -139.00262 300 -141.06992 200 -143.04918 110 -145.02849 60 -151.05435 90 -166.99776 120 -167.04932 190 -169.06503 400 -171.04425 260 -185.06004 70 -195.04443 310 -197.0602 310 -199.03952 70 -213.05515 190 -223.03964 440 -224.04469 70 -225.0556 90 -241.05058 320 -251.03494 150 -268.03799 190 -269.04565 1000 -270.04929 160 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2982788085938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -113.02314 80 -117.03329 110 -145.02831 1000 -146.0316 100 -163.03897 140 -485.28284 70 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2982788085938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -85.02817 90 -113.02309 80 -117.0333 280 -119.04892 120 -145.02831 1000 -146.03169 90 -163.03902 100 -485.28229 80 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2982788085938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.02817 80 -117.03329 1000 -118.03661 90 -119.04893 190 -145.02831 520 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: Macrolides and analogues -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01251 1000 -61.98703 430 -68.99687 70 -71.01253 630 -78.98463 50 -85.02821 140 -89.02318 560 -94.9796 250 -95.01259 50 -101.02319 560 -113.02322 260 -119.03382 170 -119.04906 110 -127.03889 170 -135.04405 230 -137.02328 180 -149.05974 140 -153.05466 100 -163.03922 220 -177.05495 290 -179.03424 150 -195.06572 530 -196.06915 60 -223.02861 60 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: Macrolides and analogues -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01251 1000 -61.98703 390 -67.0176 50 -68.99687 150 -71.01253 540 -85.02822 170 -89.02317 230 -93.03333 90 -94.9796 220 -95.01258 60 -96.95885 50 -101.02319 370 -107.04903 110 -113.02321 130 -119.04906 140 -127.03889 160 -135.04402 260 -137.02328 140 -149.05975 120 -153.05467 190 -161.02353 60 -163.0392 180 -177.05495 120 -179.03423 100 -195.06561 180 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: Macrolides and analogues -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01252 1000 -61.98703 480 -63.96111 90 -67.01761 220 -68.99686 460 -71.01254 410 -79.95609 120 -85.02821 140 -93.03334 290 -94.9796 230 -96.95885 70 -101.02319 150 -107.04903 210 -117.03339 120 -119.04906 100 -121.0283 90 -127.03891 90 -135.04402 190 -137.02332 90 -153.05469 150 -161.02351 70 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Terpene glycosides -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01248 200 -71.01251 110 -89.02309 80 -94.97955 150 -96.95882 100 -101.02314 60 -117.0334 80 -119.04902 60 -121.0283 70 -134.03615 220 -145.02835 580 -146.03168 50 -149.05972 70 -163.03915 120 -165.01836 60 -175.03918 70 -177.0549 1000 -178.05827 110 -193.04988 270 -195.06555 100 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Terpene glycosides -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 270 -71.01252 130 -94.97952 190 -96.95882 130 -117.03339 240 -119.04902 120 -121.02827 100 -134.03618 510 -135.04417 80 -145.0284 1000 -146.03166 90 -149.05975 70 -161.02348 70 -163.03911 100 -175.03911 70 -177.05487 340 -193.04984 110 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Terpene glycosides -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 470 -61.98701 70 -71.01252 170 -79.95603 180 -89.03838 200 -93.0333 110 -94.97955 340 -95.04893 50 -96.95883 280 -110.97456 50 -117.03341 710 -118.03672 60 -119.04903 210 -121.02831 150 -132.02051 60 -133.02846 60 -134.03616 860 -135.03935 50 -135.04419 130 -145.02838 1000 -146.03166 90 -160.01559 150 -161.02371 100 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: Hydrolyzable tannins -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01251 70 -63.96112 50 -78.98465 80 -79.95609 60 -94.97957 530 -96.95888 390 -110.97456 90 -111.00758 70 -123.04401 310 -151.07545 110 -152.01048 80 -167.03406 1000 -168.03743 90 -183.02914 80 -195.06572 80 -291.08759 160 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: Hydrolyzable tannins -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01251 140 -61.98704 90 -63.96112 140 -71.01256 50 -78.98463 130 -79.95607 190 -91.01769 160 -94.97956 1000 -96.95888 830 -101.02322 80 -108.02048 170 -110.97456 170 -111.00758 170 -111.04398 80 -119.04904 70 -123.044 980 -124.0155 50 -124.04731 70 -137.05974 50 -139.00264 80 -139.03902 60 -151.0755 90 -152.01048 220 -163.03911 60 -167.03404 930 -168.0374 80 -171.02899 60 -183.02911 70 -291.08768 50 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2086791992188 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: Hydrolyzable tannins -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01252 140 -61.98706 100 -63.96112 250 -65.00198 180 -67.01762 90 -68.99689 110 -78.98465 60 -79.95608 650 -91.01769 670 -93.0333 90 -94.97957 1000 -95.01263 50 -96.95889 990 -101.02319 60 -107.01266 120 -108.02048 270 -110.97457 170 -111.00758 160 -119.0491 50 -123.00764 80 -123.04401 510 -124.01547 130 -152.01048 160 -167.03403 70 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01251 120 -61.98701 70 -80.96388 50 -94.97958 640 -96.9588 1000 -99.92451 70 -101.02314 100 -110.95683 50 -110.97455 100 -143.03391 50 -311.16885 130 -325.18439 130 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01251 110 -61.987 70 -79.95605 100 -80.96388 50 -94.97958 610 -96.95879 1000 -99.92451 150 -101.02313 80 -110.97454 90 -111.00752 50 -143.03389 50 -311.16879 120 -325.18436 110 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 80 -61.98703 70 -79.95605 300 -94.97958 530 -96.95885 1000 -99.92453 160 -110.9745 80 -183.01143 260 - -NAME: methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: QDEYKGKBMCIYCT-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C -RETENTIONTIME: -CCS: 200.7951356 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012550; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01253 400 -61.98705 260 -78.98466 140 -79.9561 70 -80.96392 200 -94.97963 1000 -96.95888 640 -101.02321 90 -110.95686 120 -110.97462 110 -283.26459 50 -311.16901 100 -325.18457 60 -345.01096 70 -381.22742 50 - -NAME: methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: QDEYKGKBMCIYCT-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C -RETENTIONTIME: -CCS: 200.7951356 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01253 390 -61.98704 270 -63.96114 80 -78.98465 130 -79.95609 170 -80.96391 200 -94.97962 1000 -96.95885 830 -101.02319 90 -110.95683 110 -110.9746 110 -311.16901 90 -325.1846 60 -345.01086 60 - -NAME: methyl (1S,4aS,6R,7R,7aR)-5,6-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 405.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: QDEYKGKBMCIYCT-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3C -RETENTIONTIME: -CCS: 200.7951356 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 330 -61.98704 300 -63.96115 160 -68.99691 60 -78.98466 90 -79.95609 530 -80.96391 210 -94.97961 1000 -96.95885 1000 -110.95681 90 -110.97459 100 -152.9167 50 -183.0114 220 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -94.97955 80 -314.04352 160 -329.06665 1000 -330.07025 190 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98701 90 -94.97953 210 -96.95883 70 -283.11057 80 -299.01968 610 -300.0238 120 -313.03549 70 -314.04337 910 -315.04745 180 -329.06665 1000 -330.07004 180 -473.28284 70 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98701 120 -65.00195 50 -79.95603 120 -94.97955 250 -96.95881 100 -107.01257 70 -151.00264 180 -161.02345 70 -183.01128 110 -199.0394 90 -205.15918 50 -227.03481 130 -243.02979 220 -255.02991 70 -271.02487 1000 -272.02847 150 -283.11057 60 -285.04044 90 -299.01987 970 -300.02444 210 -313.03561 110 -314.04324 120 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.21923828125 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: Coumaric acid esters -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97946 60 -117.03323 60 -119.04891 100 -145.02834 1000 -146.0316 100 -163.039 260 -469.1347 60 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.21923828125 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: Coumaric acid esters -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97945 70 -96.95874 50 -117.03325 180 -119.04891 200 -145.02834 1000 -146.03163 100 -163.039 150 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.21923828125 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: Coumaric acid esters -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97946 80 -96.95876 70 -117.03323 1000 -118.03661 80 -119.04891 320 -145.02834 690 -146.03159 70 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98697 110 -94.97947 270 -96.95875 320 -110.97443 70 -139.03883 60 -267.06613 180 -281.04523 130 -282.05264 100 -296.03226 720 -297.03622 140 -297.07651 110 -311.05582 1000 -312.05936 190 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98698 80 -94.97948 200 -96.95875 260 -252.04257 60 -267.06613 100 -268.03751 140 -281.04526 70 -282.05298 120 -296.03226 1000 -297.03613 190 -311.05585 190 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01246 70 -61.98698 300 -63.96105 130 -79.95598 430 -94.97948 620 -96.95877 1000 -99.92445 60 -110.9567 50 -110.97443 150 -115.91942 100 -123.00745 100 -124.01529 130 -148.01541 120 -149.99471 50 -163.00266 70 -183.01126 70 -183.04431 60 -195.04434 180 -211.03943 180 -212.04739 60 -215.03436 120 -223.03941 100 -224.04741 140 -239.03452 570 -240.04144 150 -252.04245 330 -253.04945 130 -254.0584 70 -267.02979 240 -268.0376 880 -269.04156 150 -282.05295 60 -295.02451 60 -296.03217 570 -297.03677 130 - -NAME: 4'-Methoxyflavanone -PRECURSORMZ: 253.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: QIUYUYOXCGBABP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 163.1258347 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01253 470 -61.98705 130 -78.98466 90 -79.9561 70 -94.97962 120 -96.95888 90 -130.94269 80 -165.95622 70 -184.0011 140 -223.02815 320 -224.02792 50 -233.15469 50 -248.08002 80 -255.23303 1000 -256.23645 180 -265.14807 140 - -NAME: 4'-Methoxyflavanone -PRECURSORMZ: 253.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: QIUYUYOXCGBABP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 163.1258347 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01254 1000 -61.98705 290 -63.96115 100 -78.98465 150 -79.95609 240 -80.96392 70 -91.02086 80 -94.97964 240 -96.95888 370 -130.94269 210 -147.94553 70 -165.95618 90 -184.00111 420 -184.50279 80 -223.0282 510 -224.02792 80 -233.15456 90 -255.23305 660 -256.23648 110 -265.14807 120 - -NAME: 4'-Methoxyflavanone -PRECURSORMZ: 253.0870208740234 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: QIUYUYOXCGBABP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 163.1258347 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.97438 60 -59.01254 1000 -61.98705 320 -63.96115 180 -74.98952 270 -78.98466 100 -79.95609 560 -80.96392 80 -91.02086 70 -93.00011 110 -94.97964 260 -96.95889 590 -103.91909 70 -130.94269 150 -147.94547 50 -149.00864 130 -184.0011 200 -223.02818 160 -287.03864 80 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97943 150 -96.95872 180 -119.04889 70 -151.0025 840 -152.0058 60 -177.0183 60 -235.02422 60 -271.06091 1000 -272.06451 170 -459.11319 80 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -94.97947 150 -96.95871 190 -107.01249 110 -119.0489 240 -151.00252 1000 -152.00581 70 -177.01826 70 -271.06094 460 -272.06445 80 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98694 60 -63.02262 90 -65.00187 510 -79.95596 170 -83.01244 240 -93.03319 110 -94.97943 260 -96.95871 410 -107.01247 550 -108.02031 60 -110.97441 60 -119.04889 1000 -120.05225 80 -145.02827 50 -151.00249 770 -152.00571 50 -165.01822 50 -177.01833 70 -185.05977 60 -187.03899 90 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Terpene glycosides -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01251 890 -61.98702 200 -69.03329 260 -71.01254 450 -80.96389 50 -85.02822 60 -89.02313 380 -94.9796 100 -95.04897 280 -101.02316 410 -111.00755 120 -113.02321 170 -119.03383 100 -121.02837 1000 -121.06473 50 -122.03169 70 -123.04399 180 -127.03897 110 -139.00266 170 -147.04419 70 -165.05479 190 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Terpene glycosides -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01252 1000 -61.98702 220 -68.9969 90 -69.03329 280 -71.01253 440 -80.9639 60 -85.02824 90 -89.02314 210 -94.97961 110 -95.04897 400 -96.95885 90 -101.02316 290 -111.00755 190 -113.02322 100 -121.02837 900 -121.06472 60 -122.03172 70 -123.04403 290 -127.03898 120 -139.00266 240 -147.04419 60 -149.02348 60 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Terpene glycosides -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01252 1000 -61.98702 280 -67.01762 210 -68.9969 270 -69.03329 270 -71.01254 370 -79.95606 150 -80.9639 80 -85.02823 100 -93.03334 70 -94.97961 130 -95.04897 460 -96.95884 150 -101.02317 110 -111.00754 390 -121.02836 800 -122.03174 60 -123.044 280 -127.03894 70 -139.00266 190 -183.01137 100 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: Terpene glycosides -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 57 -68.99679 240 -69.03317 90 -71.01244 480 -79.95595 180 -85.0281 80 -87.0074 50 -89.02304 430 -94.97949 510 -95.01246 280 -95.04885 90 -96.95872 1000 -101.02305 980 -110.95668 110 -110.97441 150 -111.00745 120 -113.02307 270 -119.03369 210 -119.04891 70 -121.02821 620 -121.06458 90 -123.04386 150 -137.05949 70 -137.09592 170 -139.00243 750 -145.02823 70 -147.04393 320 -149.02321 560 -153.01813 60 -165.0546 610 -166.05794 60 -179.05518 50 -191.03412 470 -193.04964 120 -203.12805 380 -209.04486 120 -223.06052 100 -299.14984 180 -311.16846 180 -325.16534 380 -325.18454 170 -326.16873 70 -339.19974 100 -341.16034 80 -343.13956 70 -357.15549 920 -358.15884 170 -371.09808 80 -385.15009 80 -395.17081 70 -397.18668 60 -399.16583 80 -413.18121 60 -427.19662 60 -505.20807 90 -523.21826 120 -575.23462 230 -576.23798 70 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: Terpene glycosides -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -68.99678 360 -69.03316 120 -71.01245 390 -79.95599 270 -85.02809 100 -89.02306 170 -93.03326 90 -94.97947 510 -95.01247 450 -95.04884 140 -96.95872 1000 -101.02306 620 -107.08523 50 -110.95663 100 -110.97437 120 -111.00741 200 -113.02307 130 -119.04893 140 -119.0853 130 -121.02816 670 -121.06454 130 -123.04382 200 -137.05952 130 -137.09595 390 -139.00238 630 -145.02837 80 -147.0439 320 -149.02321 350 -153.01822 180 -165.05467 350 -191.03407 170 -193.04985 60 -203.12813 210 -299.14954 90 -311.16837 150 -325.16498 70 -325.18417 150 -339.19946 80 -357.155 290 -358.15869 50 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558349609375 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: Terpene glycosides -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -68.99678 580 -69.03316 110 -71.01246 210 -79.95599 580 -85.02812 70 -93.03323 220 -94.97948 410 -95.01247 330 -95.04887 160 -96.95873 1000 -101.02309 140 -110.95663 50 -110.97444 100 -111.00745 440 -119.04888 170 -119.0853 150 -121.02818 670 -121.06461 90 -123.04387 150 -125.02312 80 -137.05954 90 -137.09593 160 -139.0024 300 -147.04393 110 -149.02321 100 -152.91652 60 -153.01819 130 -183.01122 350 - -NAME: [(2S,3S,4S,5R,6S)-6-[[(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 829.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H50O21 -Ontology: Cinnamic acid esters -INCHIKEY: JKLAVFMVEROOKJ-ARADSITGSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(O)C1OC6OC(CO)C(O)C(O)C6O)C)C=CC7=CC=C(OC)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.98696 120 -63.96106 110 -71.01246 130 -78.98455 150 -79.95599 120 -85.02814 150 -89.02303 90 -94.97947 840 -96.95875 680 -100.93225 120 -101.02306 80 -110.95667 360 -110.97445 250 -113.0231 80 -115.91939 170 -116.92725 110 -119.04893 370 -125.02316 60 -127.03885 90 -130.94296 60 -135.04393 80 -145.04947 50 -151.03891 120 -161.02335 50 -163.03896 310 -177.0547 1000 -178.05803 110 - -NAME: [(2S,3S,4S,5R,6S)-6-[[(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 829.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H50O21 -Ontology: Cinnamic acid esters -INCHIKEY: JKLAVFMVEROOKJ-ARADSITGSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(O)C1OC6OC(CO)C(O)C(O)C6O)C)C=CC7=CC=C(OC)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -61.98696 160 -63.96106 190 -71.01247 130 -78.98455 150 -79.95599 240 -85.02814 170 -94.97947 1000 -95.93314 60 -96.95874 820 -100.93224 140 -110.95667 390 -110.97445 280 -113.02309 50 -115.91939 230 -116.92724 130 -119.04893 590 -120.05233 50 -133.06468 50 -135.04395 120 -151.03899 60 -161.02332 60 -163.039 140 -177.05475 480 - -NAME: [(2S,3S,4S,5R,6S)-6-[[(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 829.2771606445312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H50O21 -Ontology: Cinnamic acid esters -INCHIKEY: JKLAVFMVEROOKJ-ARADSITGSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(O)C1OC6OC(CO)C(O)C(O)C6O)C)C=CC7=CC=C(OC)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98697 160 -63.96106 260 -71.01247 90 -78.98455 70 -79.95598 710 -85.02813 120 -94.97949 930 -95.93315 190 -96.95874 1000 -99.92445 70 -100.93227 130 -110.9567 280 -110.97446 270 -115.91939 260 -116.92725 120 -117.03332 230 -118.04117 60 -119.04892 240 -121.0282 140 -133.02829 110 -135.04391 110 -183.01115 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01247 290 -61.98698 50 -71.0125 170 -79.95602 50 -89.02307 130 -94.97952 630 -96.95878 610 -101.02309 80 -110.97451 100 -113.02314 70 -117.03338 100 -119.04898 250 -121.02827 90 -137.05963 240 -145.02834 840 -146.03169 80 -147.04405 390 -151.07535 50 -161.02333 50 -163.03903 170 -165.01826 70 -177.05481 1000 -178.05815 110 -195.06546 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01248 310 -61.98699 50 -69.03323 70 -71.01249 160 -79.956 100 -89.02309 60 -94.97955 640 -95.04892 60 -96.95879 680 -110.97449 110 -117.03335 230 -119.04899 270 -121.02827 100 -135.04396 50 -137.05959 120 -145.02832 1000 -146.03163 100 -147.04402 180 -161.02345 60 -163.03912 90 -177.05482 250 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01248 370 -61.98699 80 -69.03325 130 -71.0125 170 -79.956 430 -89.03836 90 -93.03327 90 -94.97955 790 -95.04894 80 -96.95878 1000 -110.9745 120 -117.03336 490 -119.04897 170 -121.02831 100 -135.04393 50 -145.02834 670 -146.03171 60 -161.02327 70 -183.01134 60 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774291992188 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: Terpene glycosides -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 460 -61.987 90 -69.03326 70 -71.01251 280 -79.95604 80 -89.0231 280 -94.97953 1000 -96.95881 820 -101.02312 280 -110.95674 120 -110.97453 160 -113.02317 130 -119.03376 80 -121.02829 60 -177.01851 110 -223.06073 60 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774291992188 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: Terpene glycosides -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01248 500 -61.98701 100 -68.99686 50 -69.03326 80 -71.01251 260 -79.95605 150 -85.02821 50 -89.0231 140 -94.97955 1000 -96.95881 860 -101.02314 210 -110.95676 120 -110.97453 150 -113.02319 80 -177.01852 100 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774291992188 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: Terpene glycosides -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01248 460 -61.98701 110 -63.96111 70 -68.99686 120 -69.03326 70 -71.01252 190 -79.95604 500 -85.02821 60 -94.97954 1000 -96.95882 1000 -101.02312 70 -110.95674 90 -110.97453 150 -121.02829 50 -177.01851 60 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -78.98459 60 -79.95604 410 -89.02312 280 -94.97956 1000 -96.95879 600 -101.02316 580 -110.97452 110 -113.02321 180 -119.03381 170 -119.04904 130 -121.02832 250 -223.06078 190 -299.11374 180 -311.1687 50 -325.1842 50 -421.15021 110 -453.14038 330 -454.1438 70 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.95603 630 -85.02818 60 -89.02311 180 -93.03329 100 -94.97955 1000 -96.95879 660 -101.02315 520 -110.97451 100 -113.0232 140 -119.03383 70 -119.04905 200 -121.02833 260 -149.02336 50 -153.0183 130 -311.16867 50 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95603 1000 -93.03332 160 -94.97956 600 -96.95881 550 -101.02319 100 -110.97449 60 -119.04905 180 -121.02831 140 -183.01138 120 - -NAME: loganic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01251 880 -61.98703 200 -69.03326 1000 -71.01254 420 -78.98465 110 -85.02821 60 -87.00751 100 -89.02316 440 -93.03334 90 -94.97958 470 -95.04899 460 -96.95884 140 -99.04392 230 -101.02319 300 -107.04901 210 -113.02325 860 -119.03383 150 -125.05963 110 -137.02333 290 -151.07552 240 -160.03952 120 -169.08615 580 -170.08952 50 -213.07639 630 -214.0798 70 -283.06131 420 -284.0647 70 -353.21896 80 -397.22614 50 - -NAME: loganic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01251 1000 -61.98702 170 -69.03326 980 -71.01253 430 -78.98466 80 -79.95609 90 -85.02818 90 -87.00749 70 -89.02314 280 -93.03333 150 -94.97958 390 -95.049 520 -96.95886 280 -99.04395 110 -101.02322 180 -107.049 190 -113.02324 590 -119.03387 50 -125.05969 60 -137.02328 170 -151.07555 170 -160.03952 100 -169.08611 140 -213.07632 60 -240.0425 120 -283.06143 260 -353.21735 50 - -NAME: loganic acid -PRECURSORMZ: 375.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01251 1000 -61.98704 170 -63.96113 70 -69.03326 870 -71.01254 350 -79.95606 220 -85.02821 100 -93.03336 150 -94.97956 300 -95.049 290 -96.95888 300 -107.049 130 -113.02324 110 -160.03949 80 -183.01138 80 -240.04262 330 -241.04607 50 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 320 -61.987 500 -68.99686 100 -71.0125 60 -72.99179 280 -78.9846 110 -79.95603 100 -94.97955 220 -96.95879 190 -101.0231 1000 -173.04462 50 -227.09212 100 -283.26428 80 -311.16876 80 -325.18433 60 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 390 -61.987 610 -63.96109 90 -68.99686 260 -71.0125 70 -72.99179 290 -78.9846 110 -79.95602 230 -94.97955 270 -96.95879 370 -99.9245 50 -101.0231 1000 -111.00748 60 -115.91945 50 -183.06546 50 -311.16876 90 -325.1843 60 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 480 -61.98699 930 -63.96109 210 -68.99686 1000 -71.0125 90 -72.99179 310 -78.9846 100 -79.95603 630 -80.96386 80 -81.03326 50 -93.03327 80 -94.97955 390 -96.95879 680 -99.92449 110 -101.02311 650 -109.02825 60 -111.00748 70 -115.91945 80 -116.92738 70 -135.04404 60 -183.01126 270 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 60 -71.01245 50 -89.02303 90 -125.0231 50 -135.0439 90 -161.02327 1000 -162.02663 90 -179.03394 90 -593.20905 80 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 120 -71.01244 100 -89.02303 90 -125.02312 60 -133.02827 200 -135.04388 180 -161.02324 1000 -162.02661 90 -179.03395 60 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 140 -71.01245 100 -96.95872 70 -123.04384 60 -132.02037 90 -133.02829 1000 -134.03152 80 -135.04391 250 -161.0233 520 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 120 -71.0125 70 -89.02309 50 -94.97956 270 -96.95879 950 -101.02313 200 -110.97453 100 -119.04901 370 -139.03893 80 -145.02838 1000 -146.03177 100 -163.03911 780 -164.04237 80 -223.06073 200 -241.07144 70 -285.0405 70 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 110 -68.99686 90 -71.0125 60 -79.95602 60 -94.97957 270 -96.95879 1000 -101.02315 160 -110.97449 100 -117.03336 160 -119.04903 510 -145.0284 910 -146.03169 80 -163.03909 330 -169.04968 50 -285.04031 70 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0125 90 -68.99688 190 -79.95603 190 -94.97956 240 -96.95879 1000 -101.02313 80 -110.97454 80 -117.03339 710 -118.03673 60 -119.04902 390 -145.02838 520 -163.03911 50 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -371.25885 60 -469.33194 1000 -470.33508 340 -471.33856 60 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -94.97943 70 -96.95872 160 -97.06451 170 -371.25876 170 -407.33145 90 -439.32095 70 -469.33197 1000 -470.33511 340 -471.33856 60 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.0332 140 -79.95597 250 -83.04884 90 -85.06448 60 -94.97948 430 -96.95872 1000 -97.0645 950 -152.91646 290 -183.01128 80 -232.87404 90 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -183.01122 100 -259.2066 60 -275.23804 120 -297.15292 240 -311.16879 940 -311.22247 60 -312.17218 170 -319.22787 1000 -320.23126 220 -325.18433 890 -326.18765 180 -339.19995 460 -340.20303 100 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -96.95876 50 -183.01131 1000 -184.01898 90 -189.12785 100 -197.02704 60 -205.15915 160 -249.2222 90 -259.2067 220 -275.23785 280 -276.24124 60 -297.15283 200 -311.16858 900 -312.17206 180 -319.22775 620 -320.23123 140 -325.18408 990 -326.18747 200 -339.19971 560 -340.20319 120 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01128 1000 -184.01401 70 -189.12776 100 -197.02704 60 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: Terpene glycosides -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02329 150 -169.01335 1000 -170.01672 80 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: Terpene glycosides -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.0233 440 -169.01335 1000 -170.01672 80 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: Terpene glycosides -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03329 50 -107.0127 60 -125.02329 1000 -126.02657 70 -169.01343 230 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -79.95603 280 -89.0231 350 -93.03329 60 -94.97956 510 -96.95878 1000 -101.02315 770 -110.9745 90 -113.0232 230 -119.03381 200 -119.04904 130 -121.02832 360 -139.00255 60 -143.03387 50 -149.02336 60 -153.01831 80 -179.05536 50 -179.07034 60 -181.0498 70 -191.03433 50 -223.06073 300 -299.11371 210 -315.10876 70 -421.15033 150 -435.12982 60 -453.14041 400 -454.14377 90 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -79.95602 410 -85.02818 80 -89.0231 210 -93.03327 160 -94.97955 470 -95.01254 70 -96.95877 1000 -99.0075 70 -101.02313 670 -110.97452 80 -111.0075 60 -113.02319 180 -119.03383 90 -119.04903 190 -121.02833 360 -139.00259 70 -147.0441 60 -149.02338 80 -153.0183 160 -153.05466 60 -181.04984 60 -223.06075 60 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.356201171875 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: Saccharolipids -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95602 800 -85.02818 70 -93.03327 270 -94.97956 340 -96.95878 1000 -101.02312 150 -110.9745 60 -111.00756 60 -119.04904 180 -121.02833 220 -125.02328 60 -183.01128 60 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95884 50 -232.87419 100 -305.24863 60 -311.1687 520 -312.17212 100 -319.23108 80 -323.25906 1000 -324.26257 220 -325.1842 540 -326.18756 110 -339.1998 280 -340.20334 60 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -79.95605 130 -96.95884 100 -183.0114 540 -184.01891 50 -232.87416 130 -263.23807 170 -279.26941 60 -305.24866 60 -311.1687 510 -312.17215 100 -323.25912 1000 -324.26266 220 -325.18427 600 -326.18756 120 -339.19989 330 -340.20337 70 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95605 140 -96.95885 70 -127.11172 90 -152.91656 80 -183.01143 1000 -184.01439 70 -197.02713 90 -263.23804 50 - -NAME: [(2S,3S,4R,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: JYVLOGILHBWLAE-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01252 350 -61.98704 120 -71.01257 60 -79.9561 110 -85.02823 90 -94.97959 1000 -96.95885 610 -110.95682 400 -110.97451 260 -126.03117 90 -127.03895 200 -135.04413 50 -147.04416 570 -148.04753 50 -151.03912 110 -163.0392 80 - -NAME: [(2S,3S,4R,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: JYVLOGILHBWLAE-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01252 330 -61.98704 120 -71.01256 50 -79.9561 190 -85.02822 120 -94.97959 1000 -95.93327 50 -96.95884 660 -110.95682 370 -110.9745 250 -126.03112 60 -127.03893 100 -135.04413 60 -147.04414 350 -151.03912 50 - -NAME: [(2S,3S,4R,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: JYVLOGILHBWLAE-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01252 320 -61.98705 150 -63.96112 70 -79.9561 650 -85.02822 90 -94.97958 1000 -95.93328 170 -96.95886 800 -110.95681 310 -110.97452 250 -135.04413 50 -147.04416 60 -183.01144 90 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97952 60 -96.95879 90 -107.04897 50 -125.05965 70 -151.07541 100 -161.02339 1000 -162.02673 100 -179.03404 160 -323.07697 80 -493.17145 70 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97955 60 -96.9588 100 -107.04897 90 -125.05956 70 -133.02831 120 -135.04402 120 -151.07544 90 -161.02344 1000 -162.02676 100 -179.03409 160 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 60 -61.98699 90 -79.95601 60 -83.0489 80 -94.97955 100 -96.95879 200 -107.04898 170 -132.02048 70 -133.02838 1000 -134.03145 70 -135.04399 390 -149.05978 50 -161.02336 810 -162.02673 70 - -NAME: limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -57.03319 130 -59.01244 310 -61.98695 890 -63.96106 90 -67.01754 70 -78.98454 200 -79.95597 70 -83.04884 70 -94.97945 510 -95.01249 50 -96.95874 300 -99.0074 70 -99.92441 50 -100.93224 100 -107.04889 140 -111.04381 70 -115.91937 150 -116.92728 170 -121.06457 70 -123.04385 80 -130.94293 70 -135.08029 70 -137.09596 150 -145.06474 60 -147.08037 110 -159.08044 60 -173.09613 60 -175.07544 60 -187.07561 50 -199.11197 280 -201.09128 80 -213.01138 80 -217.00227 150 -225.00699 50 -225.09163 70 -227.14365 200 -229.12292 1000 -230.12627 160 -241.07196 70 -243.10216 60 -248.07957 300 -248.58124 80 -253.12305 120 -255.23267 70 -277.12329 60 -278.13092 490 -279.13437 100 -283.11121 70 -283.2641 250 -285.06378 50 -295.13376 100 -297.15244 100 -306.12601 200 -307.13025 50 -311.16846 300 -312.17151 50 -321.11304 250 -322.11646 50 -325.18414 260 -326.18768 60 -339.19958 110 -381.20691 100 -459.32687 70 -469.18643 130 -473.28226 90 - -NAME: limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 61 -57.03319 130 -59.01243 400 -61.98695 1000 -63.96105 180 -67.01753 110 -78.98455 190 -79.95598 200 -80.96382 50 -83.04886 90 -94.97945 600 -95.04887 60 -96.95873 520 -99.00736 50 -99.92443 100 -100.93226 120 -107.04886 170 -109.06458 60 -111.04382 70 -115.91936 190 -116.9272 190 -121.06456 90 -123.04382 70 -133.06468 60 -135.08031 100 -137.09598 70 -145.06473 100 -147.08037 140 -159.08051 80 -171.08049 70 -173.09618 70 -174.99146 50 -175.07552 70 -183.01118 80 -184.00084 230 -184.50349 50 -187.07565 60 -197.09639 50 -199.11198 310 -201.09129 170 -214.76704 50 -217.00218 60 -225.09157 140 -227.14359 60 -229.12292 520 -230.12624 90 -248.07956 150 -249.09174 210 -253.12309 50 -255.23264 50 -278.13089 350 -279.13434 70 -283.11105 80 -283.26401 150 -297.15265 80 -311.16855 290 -312.17151 50 -321.11282 150 -325.18417 260 -326.18765 50 -339.19983 110 -473.28195 90 - -NAME: limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.03319 80 -59.01244 350 -61.98695 1000 -63.96105 310 -67.01752 110 -78.95768 60 -78.98456 110 -79.95598 550 -80.96381 70 -83.04887 60 -93.03323 60 -94.97945 580 -96.95874 580 -99.92442 190 -100.93224 110 -107.04887 100 -115.91936 220 -116.92718 180 -119.04891 70 -121.06454 60 -133.0647 60 -135.08029 70 -145.06474 110 -147.08035 70 -152.91649 70 -159.08051 50 -171.08054 100 -183.01118 660 -184.00085 330 -184.5024 60 -197.02701 90 -197.09631 70 -199.11205 70 -201.09122 130 -205.15903 70 -225.09158 60 -249.09164 310 -250.09517 60 -270.04056 60 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3170471191406 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.0125 70 -61.98701 350 -78.95775 380 -78.9846 60 -79.95604 90 -85.02819 90 -94.97957 1000 -96.9588 820 -96.96819 60 -97.06455 290 -110.95679 220 -110.97452 250 -115.91949 60 -173.11742 480 -194.92749 60 -230.89481 60 -232.87408 120 -248.07985 100 -254.85635 50 -283.11057 180 -301.18097 70 -311.16882 90 -319.19156 150 -325.18436 70 -473.28296 160 -493.31735 60 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3170471191406 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.0125 80 -61.987 360 -78.95774 380 -79.95603 180 -85.02818 110 -94.97956 1000 -96.95879 920 -96.96816 60 -97.06454 460 -110.95678 200 -110.97451 240 -115.91946 80 -129.09091 60 -152.91656 90 -173.1174 200 -184.00096 60 -230.89478 60 -232.87405 110 -248.07985 60 -254.85634 60 -283.11053 180 -301.181 60 -311.16882 90 -319.19153 60 -325.18436 70 -473.28281 120 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3170471191406 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03322 50 -59.0125 70 -61.987 380 -63.96109 80 -78.95775 410 -79.95602 570 -85.02818 60 -85.06454 60 -94.97956 940 -95.93321 60 -96.95878 1000 -97.06454 220 -99.92447 60 -110.95677 150 -110.97451 210 -115.91947 80 -152.91655 300 -167.90378 50 -183.01126 240 -184.00098 120 -205.15916 100 -254.85635 70 -267.07932 60 -283.1106 90 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -94.97952 80 -503.33826 1000 -504.34158 330 -505.34476 60 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98701 90 -94.97952 140 -96.95881 80 -283.11029 50 -503.33829 1000 -504.34158 320 -505.34473 60 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01248 130 -61.98701 680 -63.96108 150 -71.0125 60 -73.02816 120 -78.95774 170 -79.95604 780 -80.96387 80 -83.04893 80 -94.97952 1000 -96.95883 660 -110.97452 130 -152.91658 160 -183.01129 370 -184.00093 200 -254.85628 60 -267.07938 160 -283.1106 200 -503.33832 100 - -NAME: (1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0?,?]heptadec-4-ene-3,11-dione -PRECURSORMZ: 541.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O12 -Ontology: O-glycosyl compounds -INCHIKEY: NRVMCZSNPIHCNL-KJTZQEHHSA-N -SMILES: O=C1OC2CC(C(C)CO)C(COC(=O)CC3C1=COC(OC4OC(CO)C(O)C(O)C4O)C3=CC)C2C -RETENTIONTIME: -CCS: 235.571221 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01251 140 -61.98702 1000 -63.96112 110 -71.01254 60 -78.98463 220 -79.95606 90 -94.97959 690 -96.95884 200 -110.95682 130 -110.97457 100 -115.91952 140 -116.92736 60 -121.02836 70 -130.94308 50 -217.00258 60 -255.23297 100 -283.26453 120 -309.13501 60 -309.17087 60 -311.16898 190 -325.18457 220 -339.20023 120 - -NAME: (1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0?,?]heptadec-4-ene-3,11-dione -PRECURSORMZ: 541.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O12 -Ontology: O-glycosyl compounds -INCHIKEY: NRVMCZSNPIHCNL-KJTZQEHHSA-N -SMILES: O=C1OC2CC(C(C)CO)C(COC(=O)CC3C1=COC(OC4OC(CO)C(O)C(O)C4O)C3=CC)C2C -RETENTIONTIME: -CCS: 235.571221 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01252 170 -61.98701 1000 -63.96112 170 -71.01254 60 -78.98462 170 -79.95605 180 -80.96388 50 -94.9796 700 -96.95883 220 -99.92454 60 -110.95684 120 -110.97457 100 -115.91955 180 -116.92737 60 -121.02838 80 -183.01132 70 -255.23297 70 -283.26456 90 -311.16895 170 -325.18454 200 -339.20023 110 - -NAME: (1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0?,?]heptadec-4-ene-3,11-dione -PRECURSORMZ: 541.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O12 -Ontology: O-glycosyl compounds -INCHIKEY: NRVMCZSNPIHCNL-KJTZQEHHSA-N -SMILES: O=C1OC2CC(C(C)CO)C(COC(=O)CC3C1=COC(OC4OC(CO)C(O)C(O)C4O)C3=CC)C2C -RETENTIONTIME: -CCS: 235.571221 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01251 150 -61.98701 1000 -63.96112 260 -78.98463 80 -79.95606 430 -80.96388 70 -93.03332 90 -94.97958 630 -96.95883 230 -99.92453 130 -110.95679 70 -110.97456 80 -115.91951 180 -116.92735 60 -152.91664 50 -183.01135 500 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2822265625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: Iridoid O-glycosides -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 54 -59.01244 880 -61.98696 720 -63.96107 70 -68.9968 330 -69.03322 60 -71.01247 150 -78.98457 100 -79.956 70 -80.96383 60 -87.00742 340 -89.02307 170 -94.97946 550 -96.95876 190 -100.93226 370 -101.02307 1000 -107.04889 400 -113.0231 150 -115.91939 550 -116.9197 60 -116.92717 100 -119.03364 60 -130.94298 210 -133.0647 90 -133.99048 70 -151.07536 240 -161.02336 70 -165.0547 50 -177.05476 60 -179.03406 110 -193.08615 110 -195.06551 770 -196.06885 80 -207.01149 60 -209.08122 490 -210.08463 60 -211.09683 190 -213.07622 90 -227.09196 90 -255.08704 400 -285.04019 950 -286.04349 150 -297.09778 80 -297.15286 60 -299.01944 70 -301.03522 70 -311.16849 220 -325.18411 250 -339.19949 120 -357.11908 80 -417.1398 100 -431.09775 270 -432.10153 60 -446.08521 80 -459.1507 70 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2822265625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: Iridoid O-glycosides -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01244 1000 -61.98697 750 -63.96105 90 -68.9968 490 -69.03321 70 -71.01247 190 -78.98457 70 -79.956 120 -80.96384 90 -87.00741 170 -89.02306 120 -94.97946 520 -96.95876 180 -100.93226 390 -101.02307 960 -107.04887 530 -113.02311 110 -115.91939 630 -116.9196 70 -116.92716 90 -130.94301 60 -133.06471 160 -135.04399 70 -151.07536 190 -161.02338 80 -179.03401 110 -193.08606 100 -195.06546 320 -207.01143 50 -209.08121 100 -211.09694 60 -283.02469 100 -284.03201 70 -285.04019 910 -286.04382 150 -299.01929 140 -311.16867 170 -325.1842 190 -339.19937 90 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2822265625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: Iridoid O-glycosides -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.97432 60 -59.01244 1000 -61.98697 950 -63.96105 130 -68.9968 900 -69.0332 70 -71.01247 160 -79.95601 310 -80.96383 120 -85.02814 50 -94.97948 460 -95.04889 50 -96.95878 220 -99.92445 80 -100.93227 310 -101.02308 420 -107.04888 440 -115.9194 630 -116.91965 70 -116.92715 80 -121.06457 90 -127.03888 50 -133.06467 110 -135.04396 140 -183.01128 380 -227.03445 90 -255.02954 160 -271.02469 90 -285.04028 230 - -NAME: 7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 545.1664428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O12 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: RIXHOIPNPVCEHZ-WIYOTWCASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(C)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC5OC(C)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 265.8914843 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01251 60 -61.98701 670 -63.9611 70 -78.98462 140 -79.95605 110 -85.02821 110 -94.97957 1000 -96.9588 420 -102.05476 60 -109.02831 100 -110.95681 80 -110.97454 130 -114.05487 60 -115.91951 160 -116.92734 70 -128.03418 50 -130.08623 50 -146.04486 80 -163.00273 210 -240.13521 60 -255.23286 70 -283.26443 120 -311.16891 80 -325.18445 80 -399.10861 80 - -NAME: 7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 545.1664428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O12 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: RIXHOIPNPVCEHZ-WIYOTWCASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(C)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC5OC(C)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 265.8914843 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.0125 70 -61.987 690 -63.96109 100 -78.9846 100 -79.95604 190 -80.96387 70 -85.0282 100 -94.97955 1000 -96.95879 450 -102.05474 80 -109.02828 130 -110.95678 80 -110.97451 120 -114.05484 70 -115.91946 180 -116.92729 70 -130.08621 60 -153.01831 50 -163.00273 110 -252.04262 90 -283.26437 80 -311.16879 80 -325.18433 80 - -NAME: 7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 545.1664428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O12 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: RIXHOIPNPVCEHZ-WIYOTWCASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(C)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC5OC(C)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: 265.8914843 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01251 70 -61.987 780 -63.96109 180 -78.98461 60 -79.95604 560 -80.96385 90 -85.02819 50 -94.97955 1000 -96.95878 510 -99.92449 80 -102.05473 50 -109.02828 130 -110.95678 60 -110.97451 120 -115.91948 200 -116.9273 70 -135.00763 70 -153.01831 60 -183.01128 260 -252.04266 70 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01245 350 -61.98697 100 -68.99683 180 -71.01248 150 -85.02815 180 -89.02305 130 -93.03323 70 -94.97951 130 -96.95876 70 -101.02307 1000 -111.00745 230 -111.04384 370 -113.0231 80 -127.03886 340 -135.00758 110 -137.02327 110 -137.05963 110 -139.00255 90 -151.03899 80 -171.02892 110 -179.03403 50 -181.04971 60 -195.06543 50 -207.02914 60 -239.05588 60 -275.09247 130 -291.08731 780 -292.09091 130 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012830; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01245 480 -61.98697 130 -67.01753 80 -68.99683 460 -71.01247 190 -85.02815 220 -87.00739 60 -89.02305 90 -93.03323 180 -94.97948 150 -95.01251 50 -96.95876 100 -101.02308 1000 -109.02821 90 -111.00745 420 -111.04383 330 -113.02312 60 -121.02825 70 -125.02315 70 -127.03888 420 -135.0076 90 -135.04393 70 -137.02324 120 -137.0596 160 -139.00253 230 -143.03383 70 -151.03894 90 -153.0182 90 -171.02892 210 -179.03404 60 -291.08734 220 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -57.0332 60 -59.01245 480 -61.98698 150 -67.01756 320 -68.99683 1000 -71.01247 150 -79.956 80 -81.03323 80 -83.04887 70 -85.02816 130 -93.03324 250 -94.97951 160 -95.01252 80 -96.95876 120 -101.02307 450 -107.04894 60 -109.02819 110 -111.00745 300 -111.04382 90 -121.02827 80 -123.04391 50 -125.02316 110 -127.03888 160 -135.04396 60 -137.05959 120 -139.00255 110 -153.0182 70 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01244 190 -61.98695 70 -71.01246 190 -72.99174 50 -78.98454 50 -79.95598 70 -89.02303 270 -94.97947 520 -96.95873 1000 -110.97444 70 -113.02307 160 -125.02312 200 -134.0361 70 -135.04393 300 -149.02327 60 -149.04439 80 -153.05458 140 -160.01547 240 -161.02336 670 -162.02669 60 -175.039 940 -176.04242 100 -179.034 270 -193.0497 280 -311.16858 70 -325.18411 80 -447.15085 80 -461.16632 80 -593.20923 210 -594.21204 60 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01244 250 -61.98695 70 -71.01245 220 -79.95599 120 -85.02813 70 -89.02305 180 -94.97947 500 -96.95874 1000 -110.97443 60 -113.02309 130 -115.91939 60 -123.04385 70 -125.02311 140 -133.02829 90 -134.03609 170 -135.04395 350 -153.05464 120 -160.01553 560 -161.02357 480 -175.03906 500 -176.0425 50 -179.03407 140 -193.0498 110 -311.16858 50 -325.18414 70 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2560424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01244 190 -61.98696 60 -63.96105 50 -71.01246 150 -79.956 300 -85.02815 70 -94.97947 440 -96.95876 1000 -110.9744 50 -115.91938 60 -123.04383 160 -132.0204 400 -133.02834 300 -134.03615 220 -135.04396 300 -160.01555 640 -161.02406 140 -183.01129 100 - -NAME: [(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 527.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O12 -Ontology: Terpene glycosides -INCHIKEY: PRWWZXHOHQRKDQ-SVDQWWJBSA-N -SMILES: O=C(OC1C2OC2(C)C3C(OC=CC13O)OC4OC(CO)C(O)C(O)C4O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: 226.5937184 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0125 100 -61.98702 1000 -63.96112 60 -71.01253 70 -78.98461 130 -94.97961 280 -96.95885 130 -110.95682 90 -110.97456 50 -135.04401 50 -163.0392 60 -181.04993 60 -183.10199 100 -255.23289 50 -311.16867 160 -325.18423 190 -339.1998 130 - -NAME: [(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 527.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O12 -Ontology: Terpene glycosides -INCHIKEY: PRWWZXHOHQRKDQ-SVDQWWJBSA-N -SMILES: O=C(OC1C2OC2(C)C3C(OC=CC13O)OC4OC(CO)C(O)C(O)C4O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: 226.5937184 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 110 -61.98702 1000 -63.96111 90 -71.01254 70 -78.98463 100 -79.95606 100 -94.97955 280 -96.95884 150 -110.95676 80 -135.04407 70 -183.01134 70 -311.16898 150 -325.18448 180 -339.20001 120 - -NAME: [(1aR,1bS,2S,5aS,6R,6aS)-5a-hydroxy-1a-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1b,2,6,6a-tetrahydrooxireno[1,2]cyclopenta[4,5-b]pyran-6-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate -PRECURSORMZ: 527.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O12 -Ontology: Terpene glycosides -INCHIKEY: PRWWZXHOHQRKDQ-SVDQWWJBSA-N -SMILES: O=C(OC1C2OC2(C)C3C(OC=CC13O)OC4OC(CO)C(O)C(O)C4O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: 226.5937184 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 80 -61.98702 1000 -63.96112 130 -79.95605 250 -94.97956 250 -96.95885 160 -110.95676 50 -152.9166 50 -183.01131 480 -318.92654 60 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -94.97961 100 -161.09634 80 -175.11205 60 -189.12791 180 -201.12802 130 -219.13866 180 -245.11816 220 -263.12912 50 -465.2645 440 -466.26849 170 -509.25485 1000 -510.25839 400 -511.26352 100 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -57.03327 230 -81.03326 50 -85.02824 80 -94.9796 320 -95.04905 190 -96.9589 80 -97.02829 90 -98.03613 140 -106.04124 90 -107.049 220 -109.06475 70 -121.06474 80 -125.05975 90 -161.09628 610 -162.09976 60 -173.09633 50 -175.11211 450 -177.1277 110 -185.09666 150 -186.10457 330 -187.112 100 -189.09134 50 -189.12785 1000 -190.13133 140 -201.12796 620 -202.13162 100 -203.10724 70 -205.12309 180 -213.1282 60 -215.14384 60 -217.12315 80 -219.13876 500 -220.1429 80 -233.11835 100 -245.11838 450 -246.1218 70 -263.12894 100 -275.12906 100 -465.26465 320 -466.26834 110 -509.25458 290 -510.25845 120 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.03327 380 -61.98708 80 -69.03332 100 -79.9561 270 -81.0333 140 -93.03334 120 -94.9796 560 -95.04903 640 -96.95885 160 -106.04124 400 -107.04903 1000 -109.06473 150 -110.97463 50 -119.04907 90 -121.06474 290 -133.06483 210 -135.08043 110 -147.08058 150 -159.08073 80 -161.09631 630 -171.08083 90 -173.0965 150 -175.11208 360 -185.09665 430 -186.10454 330 -187.11226 260 -189.09161 260 -189.12794 400 -199.1123 50 -201.12804 220 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 130 -61.987 100 -94.97956 530 -96.95879 670 -109.02827 110 -110.97453 70 -123.04398 60 -125.02322 200 -137.02332 280 -151.03908 80 -165.0184 140 -179.03416 140 -203.07074 140 -205.05009 150 -245.08167 470 -246.08519 70 -285.04047 50 -289.07175 1000 -290.07541 170 -311.16885 80 -325.18439 70 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.0125 190 -61.987 150 -79.95603 100 -94.97956 740 -96.95879 1000 -97.02818 80 -99.9245 100 -109.02828 360 -110.95682 50 -110.97455 90 -121.02835 50 -123.04398 200 -125.02322 410 -137.02332 480 -139.039 60 -149.02341 130 -151.03908 210 -161.02342 80 -161.05989 100 -163.03928 60 -164.01056 80 -165.01849 220 -167.03409 60 -175.03931 60 -179.03416 160 -187.03928 110 -188.04759 70 -202.06299 50 -203.07076 340 -205.05011 230 -221.08141 80 -227.07108 60 -245.08168 370 -246.08522 60 -289.07156 250 -311.16873 100 -325.18439 100 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.03323 90 -59.01249 130 -61.987 140 -63.96109 50 -79.95604 330 -80.96387 60 -81.03326 80 -83.01255 130 -93.03328 70 -94.97956 660 -95.04893 90 -96.9588 1000 -97.02819 140 -99.92451 120 -109.02827 500 -110.97453 80 -121.02832 110 -123.04398 390 -125.02323 260 -135.04401 50 -137.02332 400 -139.039 80 -149.02339 100 -151.03911 130 -159.04419 80 -161.02348 60 -161.05998 80 -164.01062 100 -165.01869 80 -183.01129 240 -187.03934 80 -188.04768 50 -203.07079 100 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -94.97948 90 -96.95876 60 -279.23273 120 -487.3428 1000 -488.34616 320 -489.34897 60 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.9577 70 -94.97949 150 -96.95877 110 -152.99477 60 -279.23273 110 -487.3428 1000 -488.34616 320 -489.34912 60 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3428649902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98698 270 -63.9611 100 -78.95771 920 -79.95599 580 -94.97952 1000 -96.95876 850 -96.9683 60 -110.97451 180 -152.91649 90 -152.99472 190 -183.0112 300 -205.15919 150 -283.1105 70 -379.30069 70 -409.31152 70 -487.34241 140 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: Iridoid O-glycosides -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.0125 130 -61.98703 680 -63.96111 110 -68.99686 80 -71.01254 90 -72.9918 50 -78.98463 210 -79.95606 120 -89.02312 50 -89.04153 70 -94.97955 1000 -96.95885 450 -101.02316 220 -110.97453 150 -113.02322 80 -142.9798 60 -145.02844 90 -147.0441 580 -148.04742 60 -163.03909 100 -209.04497 50 -223.06082 120 -255.23297 60 -283.26443 110 -311.16895 120 -325.18451 120 -329.06686 50 -339.20007 70 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: Iridoid O-glycosides -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01249 150 -61.98703 720 -63.96111 160 -68.99686 130 -71.01254 90 -78.98463 170 -79.95605 250 -85.02821 50 -89.04153 60 -94.97954 1000 -96.95884 520 -101.02316 150 -110.97454 150 -119.04905 60 -145.02844 100 -147.04411 290 -163.03908 70 -283.26447 70 -284.03259 60 -311.16888 110 -314.04349 60 -325.18448 120 -339.19992 70 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: Iridoid O-glycosides -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 140 -61.98703 820 -63.96111 260 -68.99686 240 -71.01253 70 -78.98463 80 -79.95606 680 -80.96389 70 -94.97954 1000 -96.95884 590 -101.02318 50 -110.97452 140 -117.03342 80 -119.04906 70 -135.04408 50 -145.02844 80 -147.04408 50 -152.91663 60 -183.01134 340 - -NAME: (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Diterpenoids -INCHIKEY: SGKBPTZDIUXCMW-LWCVALJOSA-N -SMILES: O=C1C=C(C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: 185.7533022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -183.01123 60 -283.26428 110 -297.15302 270 -311.1687 1000 -312.17215 200 -325.18423 880 -326.18756 180 - -NAME: (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Diterpenoids -INCHIKEY: SGKBPTZDIUXCMW-LWCVALJOSA-N -SMILES: O=C1C=C(C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: 185.7533022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98703 60 -79.95605 80 -183.0114 580 -184.01889 60 -297.15298 230 -311.16873 1000 -312.17218 190 -325.18427 950 -326.18756 190 - -NAME: (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one -PRECURSORMZ: 303.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O2 -Ontology: Diterpenoids -INCHIKEY: SGKBPTZDIUXCMW-LWCVALJOSA-N -SMILES: O=C1C=C(C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: 185.7533022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95605 70 -183.01143 1000 -184.01501 60 -197.02724 60 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: Terpene glycosides -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01252 650 -61.98704 420 -69.0333 50 -71.01257 190 -78.98466 60 -79.95609 50 -89.02316 190 -94.97962 1000 -95.049 130 -96.95887 690 -96.97534 70 -101.02319 190 -110.95685 140 -110.97461 250 -113.02323 70 -121.02839 60 -121.06475 50 -127.03901 130 -139.0027 90 -139.03906 50 -191.05545 80 -325.18454 90 -339.20016 50 -465.30472 70 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: Terpene glycosides -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01253 660 -61.98704 430 -69.0333 60 -71.01255 180 -78.98465 50 -79.9561 110 -89.02314 90 -94.97961 1000 -95.049 110 -96.95886 840 -96.97534 70 -101.02319 140 -110.95684 130 -110.9746 250 -127.03902 140 -139.00269 110 -191.05547 60 -325.18451 80 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457214355469 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: Terpene glycosides -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01252 580 -61.98704 480 -63.96114 70 -67.01762 90 -68.99689 70 -69.0333 60 -71.01257 120 -79.9561 420 -94.9796 1000 -95.049 80 -95.93327 50 -96.95888 940 -96.97536 70 -110.95682 100 -110.97459 220 -111.00759 60 -127.03902 70 -139.0027 70 -183.01144 180 - -NAME: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Sesquiterpenoids -INCHIKEY: KLDSZMWMGCWFKH-GIEZYDSUSA-N -SMILES: O=C1C(=CC2C(C1)C(C)CC(O)C2C(C)C)C -RETENTIONTIME: -CCS: 164.4394485 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01247 80 -79.95602 90 -94.97955 160 -96.95878 1000 -99.92447 70 -110.95675 80 -115.91945 70 -116.92731 50 -131.8967 100 -132.90451 480 -133.9046 60 -179.88165 100 -212.07443 100 -255.23277 840 -256.23621 150 - -NAME: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Sesquiterpenoids -INCHIKEY: KLDSZMWMGCWFKH-GIEZYDSUSA-N -SMILES: O=C1C(=CC2C(C1)C(C)CC(O)C2C(C)C)C -RETENTIONTIME: -CCS: 164.4394485 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 80 -63.96108 50 -79.95602 150 -94.97955 170 -96.95878 1000 -99.92448 140 -110.95677 80 -115.91947 70 -116.9273 50 -131.89668 140 -132.90453 390 -133.90463 50 -152.9165 60 -179.88168 100 -255.23279 380 -256.23624 70 - -NAME: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Sesquiterpenoids -INCHIKEY: KLDSZMWMGCWFKH-GIEZYDSUSA-N -SMILES: O=C1C(=CC2C(C1)C(C)CC(O)C2C(C)C)C -RETENTIONTIME: -CCS: 164.4394485 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 60 -63.96109 100 -79.95602 280 -80.96384 50 -94.97955 160 -96.95878 1000 -99.92448 440 -110.95675 70 -115.91944 80 -131.89668 120 -132.90453 180 -152.9165 80 -179.88165 70 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: 180.2414432 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -123.00744 110 -124.01531 140 -149.99467 270 -151.00279 150 -152.0105 120 -178.99763 350 -224.04732 50 -242.05804 60 -252.04242 90 -267.06601 130 -270.05322 1000 -271.05661 170 -283.26404 640 -284.26749 130 -285.07651 600 -286.08002 110 -297.15268 520 -298.1561 90 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: 180.2414432 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01248 110 -79.95602 60 -94.00464 150 -96.02036 70 -96.95873 120 -109.02821 60 -121.99964 210 -123.00744 820 -124.01094 50 -124.0153 920 -125.01872 50 -149.99469 940 -151.00269 940 -152.01064 450 -165.0184 80 -178.99767 840 -180.00117 70 -183.0112 270 -201.05502 90 -213.05499 70 -214.06279 50 -224.04729 380 -225.05196 60 -242.05791 130 -252.04245 280 -267.06601 140 -270.05304 970 -271.0564 170 -283.26379 510 -284.03238 60 -284.26727 100 -285.07648 210 -297.15268 1000 -298.15588 180 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: 180.2414432 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01245 80 -65.00187 160 -79.95596 130 -94.00465 190 -95.01246 150 -96.02028 50 -96.95869 120 -107.01248 70 -109.99961 160 -121.99966 120 -123.00749 990 -124.0108 50 -124.01527 570 -149.99464 220 -151.00252 580 -152.01083 80 -178.99757 60 -183.01108 1000 -197.02686 90 -213.05508 60 -223.03984 50 -224.04727 210 -297.15259 100 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01249 70 -61.987 800 -63.96111 160 -71.01252 60 -78.98459 250 -79.95602 120 -89.02309 50 -94.97957 1000 -96.95879 610 -110.95679 130 -110.97453 140 -115.91948 60 -154.02609 110 -165.05472 70 -169.04965 290 -255.23283 50 -283.26428 110 -297.04034 630 -298.04401 110 -311.1687 140 -312.06396 310 -313.06778 60 -325.18427 140 -327.0874 550 -328.09079 110 -339.19989 60 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.987 580 -63.9611 150 -78.98458 130 -79.95602 150 -94.97956 680 -96.95879 440 -110.95679 90 -110.97453 100 -115.91948 50 -139.00256 60 -154.02608 150 -169.04965 90 -283.26434 50 -297.04031 1000 -298.04385 180 -311.16873 90 -312.064 90 -325.1843 90 -327.0874 60 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01249 50 -61.987 980 -63.9611 390 -78.98459 110 -79.95602 670 -94.97956 1000 -95.93322 60 -96.95879 750 -110.95679 100 -110.97452 140 -111.00748 60 -115.91946 90 -121.0647 60 -136.98691 160 -139.00255 340 -154.02608 120 -164.98196 60 -183.01125 340 -254.02194 300 -269.04568 500 -270.04904 80 -282.01697 260 -297.04034 480 -298.04391 80 - -NAME: forsythoside B -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98695 60 -113.02306 120 -135.0439 130 -161.0233 1000 -162.02667 90 -179.034 110 -311.16861 70 -325.18411 110 -339.19974 70 -461.1662 70 -593.20911 50 - -NAME: forsythoside B -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01243 50 -61.98695 70 -63.96105 60 -71.01245 70 -78.98453 50 -85.02813 60 -94.97946 60 -113.02306 140 -133.02829 190 -135.0439 220 -161.02327 1000 -162.02669 90 -179.03398 80 -311.16852 70 -325.18414 100 -339.19971 60 - -NAME: forsythoside B -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 80 -61.98694 100 -63.96104 90 -71.01246 80 -79.95598 60 -85.02815 110 -94.97947 70 -96.95875 90 -132.02037 90 -133.02824 1000 -134.03152 80 -135.04391 310 -161.02338 510 -183.01126 270 - -NAME: cirsimarin -PRECURSORMZ: 475.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: RETJLKUBHXTIGH-FZFRBNDOSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 242.1143242 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.01974 90 -314.04337 430 -315.04681 70 -329.06656 1000 -330.07022 190 -445.07767 50 - -NAME: cirsimarin -PRECURSORMZ: 475.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: RETJLKUBHXTIGH-FZFRBNDOSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 242.1143242 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.987 60 -285.0405 80 -299.01974 1000 -300.02304 160 -313.03558 270 -314.04324 990 -315.04672 170 -329.06662 470 -330.07019 90 -445.07739 60 - -NAME: cirsimarin -PRECURSORMZ: 475.12457275390614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: RETJLKUBHXTIGH-FZFRBNDOSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 242.1143242 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98699 60 -133.02831 160 -163.00276 60 -164.98198 50 -199.03935 220 -201.01865 50 -227.03458 90 -243.02968 100 -255.02971 80 -271.02478 180 -285.04041 100 -299.01974 1000 -300.02298 170 -313.03564 280 -314.04086 80 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -61.98699 120 -79.95605 60 -94.97952 700 -96.95881 460 -110.95672 60 -110.97447 110 -248.07974 170 -283.11032 60 -325.18427 60 -391.30072 70 -401.28485 80 -407.29535 60 -409.31088 760 -410.31442 230 -419.29562 90 -421.31097 350 -422.31451 110 -423.29016 60 -439.3212 80 -441.33728 330 -442.34055 100 -453.30072 470 -454.3045 150 -455.31577 100 -457.332 180 -458.3356 60 -473.32718 240 -474.33063 80 -485.32721 200 -486.33035 60 -501.32208 150 -502.3252 50 -503.33777 1000 -504.34137 330 -505.34528 70 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.987 150 -73.02818 90 -79.95602 160 -94.97955 860 -96.95879 650 -110.95676 60 -110.97453 130 -184.00093 120 -248.0799 120 -283.11053 60 -325.18405 60 -379.30051 200 -391.30063 150 -393.31607 90 -401.28506 60 -407.29565 80 -409.31131 1000 -410.31451 300 -421.31125 340 -422.31516 110 -453.30118 330 -454.30426 100 -455.3158 70 -457.33249 250 -458.33572 70 -473.327 60 -503.3382 70 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.987 210 -63.96109 50 -73.02815 70 -79.95602 660 -94.97955 1000 -96.9588 880 -99.92451 60 -110.95672 60 -110.97452 140 -152.91656 90 -183.01125 230 -184.00095 290 -363.26971 150 -377.2851 110 -379.30054 100 -391.30084 80 -457.33264 80 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 637.2138061523438 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O15 -Ontology: Cinnamic acid esters -INCHIKEY: RLGYLKXDNQBDCU-HUSRUCGJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 243.5948423 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98705 1000 -78.98468 60 -79.95612 80 -94.97958 700 -96.95889 260 -110.95683 220 -110.97453 120 -145.02853 60 -147.04417 80 -161.02357 70 -283.26459 50 -311.16913 90 -325.18472 70 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 637.2138061523438 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O15 -Ontology: Cinnamic acid esters -INCHIKEY: RLGYLKXDNQBDCU-HUSRUCGJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 243.5948423 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98705 1000 -63.96114 60 -78.98468 50 -79.9561 140 -94.97958 650 -96.95888 270 -110.95682 210 -110.97453 110 -161.02357 60 -311.16916 70 -325.18472 60 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 637.2138061523438 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O15 -Ontology: Cinnamic acid esters -INCHIKEY: RLGYLKXDNQBDCU-HUSRUCGJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 243.5948423 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98705 1000 -63.96112 80 -79.95611 320 -94.97959 550 -95.93329 70 -96.95887 260 -110.95682 140 -110.97452 100 -183.01147 150 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: Coumaric acids and derivatives -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98697 90 -135.04395 120 -161.02333 1000 -162.02657 90 -177.05473 70 -179.03395 610 -180.03746 60 -221.04486 260 -251.05571 140 -281.06653 290 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: Coumaric acids and derivatives -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 80 -61.98697 80 -133.02824 140 -135.04388 240 -161.02327 1000 -162.02655 100 -177.05478 130 -179.03409 340 -221.04504 140 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: Coumaric acids and derivatives -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 180 -61.98697 120 -71.01247 70 -117.03336 50 -132.02045 60 -133.02832 1000 -134.03157 70 -134.03615 50 -135.04393 460 -149.05972 80 -161.02328 780 -162.02654 70 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: VJFDKEUBFXWWLI-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF012997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 130 -61.98702 880 -78.98465 60 -79.95608 110 -94.97955 1000 -96.95884 240 -110.95676 160 -110.97448 140 -127.03889 60 -147.04408 170 -215.01164 50 -311.16882 100 -325.18439 110 -339.19974 70 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: VJFDKEUBFXWWLI-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF012998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 140 -61.98702 950 -63.9611 60 -78.98464 50 -79.95608 220 -94.97955 1000 -96.95884 260 -110.95676 160 -110.97448 140 -147.0441 100 -311.16882 90 -325.18445 100 -339.19971 60 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: Cinnamic acid esters -INCHIKEY: VJFDKEUBFXWWLI-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF012999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 120 -61.98703 1000 -63.96111 100 -79.95608 580 -94.97955 820 -95.93325 60 -96.95884 280 -110.95676 100 -110.9745 110 -183.01143 230 - -NAME: methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-JRMYCMGUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01252 70 -61.98702 140 -72.99182 130 -79.95608 70 -89.04153 80 -94.9796 730 -96.95882 1000 -98.95464 50 -110.95679 90 -110.97456 100 -165.09125 120 -193.0864 50 -194.92749 90 -216.90894 50 -229.08664 120 -230.8949 100 -232.87416 210 -248.07983 140 -254.8564 210 -272.82932 80 -273.8273 50 -283.1106 150 -288.83194 60 -311.16885 110 -325.18445 120 -330.84201 60 -339.19998 80 -366.80969 70 -368.78815 140 -471.20242 90 -473.28308 130 - -NAME: methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-JRMYCMGUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01252 80 -61.98703 130 -72.99181 130 -79.95606 130 -89.04152 60 -94.9796 650 -96.9588 1000 -110.95681 70 -110.97455 80 -123.08037 60 -149.0598 70 -152.91658 120 -165.0912 110 -175.03925 60 -184.00101 90 -194.92758 80 -229.08675 70 -230.89487 90 -232.87413 210 -248.08003 50 -254.85638 200 -272.82941 60 -283.11075 120 -288.83206 110 -311.16882 90 -325.18439 100 -339.2001 60 -473.2829 80 - -NAME: methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-JRMYCMGUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01252 60 -61.98704 120 -63.96111 60 -79.95607 380 -94.9796 590 -95.04898 50 -96.9588 1000 -98.95466 50 -110.95683 50 -110.97455 70 -149.05977 80 -152.91655 440 -167.90373 60 -175.03925 60 -183.01134 280 -184.00099 120 -205.15921 70 -232.87415 70 -254.85638 190 -283.11072 60 -288.83215 110 - -NAME: methyl (2R)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]acetate -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Limonoids -INCHIKEY: QSQFOIMEVMOMIJ-DHGKSUBNSA-N -SMILES: O=C(OC(C(=O)OC)C1C(C(=O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C)(C)C)C -RETENTIONTIME: -CCS: 228.7649897 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01245 760 -61.98696 250 -68.99683 60 -78.9577 60 -78.98455 90 -79.95599 90 -94.97951 870 -96.95873 1000 -110.95672 190 -110.97446 180 -115.91941 60 -170.8893 60 -229.08652 80 -230.89473 130 -232.87398 510 -250.88467 110 -254.85619 80 -255.23271 70 -272.82922 50 -283.26425 70 -311.1687 170 -325.18423 130 -330.84183 60 -339.19983 80 -368.78793 50 -447.08286 80 -465.09323 70 - -NAME: methyl (2R)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]acetate -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Limonoids -INCHIKEY: QSQFOIMEVMOMIJ-DHGKSUBNSA-N -SMILES: O=C(OC(C(=O)OC)C1C(C(=O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C)(C)C)C -RETENTIONTIME: -CCS: 228.7649897 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01245 660 -61.98696 230 -63.96106 60 -78.95769 60 -78.98454 60 -79.95597 170 -94.97951 790 -96.95872 1000 -110.95672 170 -110.97445 150 -115.9194 60 -152.91644 170 -170.88927 90 -171.88719 80 -183.01115 50 -229.08658 50 -230.89471 120 -232.87396 410 -250.88469 100 -254.85617 110 -311.16864 170 -318.92618 50 -325.18417 110 -339.19983 70 -447.08276 60 - -NAME: methyl (2R)-2-(acetyloxy)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]acetate -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Limonoids -INCHIKEY: QSQFOIMEVMOMIJ-DHGKSUBNSA-N -SMILES: O=C(OC(C(=O)OC)C1C(C(=O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C)(C)C)C -RETENTIONTIME: -CCS: 228.7649897 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 450 -61.98696 210 -63.96106 90 -78.9577 60 -79.95598 470 -94.97951 670 -96.95872 1000 -99.92442 100 -110.95671 110 -110.97445 120 -115.9194 60 -152.91644 600 -170.88928 100 -171.88721 100 -172.8849 50 -179.88161 70 -183.01114 400 -230.89468 50 -232.87395 110 -254.8562 180 -318.92618 160 -336.93713 50 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98694 380 -63.96104 60 -78.98454 90 -79.95598 120 -93.00018 70 -94.97945 660 -96.95873 1000 -100.93222 80 -110.95662 90 -110.97438 100 -115.91935 130 -116.92714 70 -156.9624 70 -172.95741 210 -255.02948 50 -269.04526 220 -284.03226 730 -285.03839 230 -311.16852 60 -325.18405 60 -367.01334 60 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98695 380 -63.96104 80 -78.98454 90 -79.95598 220 -80.96381 80 -93.00018 80 -94.97945 660 -96.95872 1000 -100.93222 80 -110.95664 80 -110.9744 90 -115.91935 160 -116.92715 70 -172.9574 170 -227.03432 90 -255.0295 260 -256.03439 50 -269.04526 220 -284.03226 450 -285.03796 130 -311.16852 50 -325.18396 50 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98695 380 -63.96105 130 -78.98454 70 -79.95598 550 -80.9638 100 -93.00018 60 -94.97945 570 -96.95872 1000 -99.9244 60 -100.93221 70 -110.95664 50 -110.97438 80 -115.91936 150 -116.92713 60 -172.95741 60 -183.01118 120 -227.03429 280 -255.02948 360 -256.03305 60 -269.04526 100 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: Iridoid O-glycosides -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.08038 50 -153.09106 60 -183.01138 50 -339.19974 1000 -340.20306 220 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: Iridoid O-glycosides -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.0804 110 -183.0114 690 -339.19983 1000 -340.20309 220 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: Iridoid O-glycosides -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.956 60 -119.04903 70 -183.01141 1000 -184.01414 80 -197.02711 60 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: Iridoid O-glycosides -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -61.98702 290 -79.95608 100 -89.04153 90 -93.03332 90 -94.97955 1000 -96.95884 670 -107.049 200 -110.95679 140 -110.97451 210 -125.05964 250 -135.04407 60 -137.02333 710 -138.02664 50 -151.07549 430 -161.0235 60 -169.08607 180 -173.04466 270 -179.0341 520 -180.03751 50 -191.05537 170 -209.04497 80 -213.07632 60 -230.895 70 -232.87425 150 -239.05598 320 -254.8564 80 -281.0668 160 -283.11047 80 -297.15308 50 -311.16898 180 -325.18448 170 -339.20007 130 -473.28323 120 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: Iridoid O-glycosides -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01251 80 -61.98703 310 -71.01255 70 -79.95607 220 -83.04895 60 -89.04153 80 -93.03333 260 -94.97955 1000 -96.95884 720 -107.04899 230 -110.95679 140 -110.97452 200 -125.05962 190 -135.04407 150 -136.01552 50 -137.02332 750 -138.02666 60 -151.03905 60 -151.07544 270 -152.91661 80 -161.02347 80 -173.04465 200 -179.0341 550 -180.03748 50 -183.01135 70 -191.05537 160 -230.89491 70 -232.87427 130 -239.05603 140 -254.85649 110 -283.11053 70 -311.16898 180 -325.18454 160 -339.20007 110 -473.28293 90 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1507873535156 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: Iridoid O-glycosides -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01251 130 -61.98703 360 -71.01254 80 -79.95607 630 -80.9639 70 -83.04895 110 -85.0282 60 -89.04152 60 -93.03333 680 -94.97955 1000 -96.95884 840 -107.04899 230 -110.95676 110 -110.9745 200 -133.0284 70 -135.04408 270 -136.01553 170 -137.02339 320 -151.07547 70 -152.91664 300 -161.02354 60 -179.03413 170 -183.01137 530 -191.05539 70 -205.15919 60 -254.85648 110 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -94.97952 390 -96.95881 160 -283.11035 60 -401.28479 70 -407.29538 130 -409.31085 160 -419.29575 60 -421.31116 270 -422.31458 80 -425.30649 90 -439.32166 60 -441.33749 640 -442.3407 210 -453.30099 90 -455.31644 80 -457.33215 200 -458.33582 60 -473.32733 240 -474.33066 80 -485.32751 340 -486.3306 110 -503.33813 1000 -504.34164 330 -505.34494 70 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01252 70 -61.98701 110 -79.95602 160 -94.97952 1000 -96.95882 510 -110.95672 60 -110.97456 120 -214.21472 90 -214.24271 60 -214.25667 90 -283.11047 150 -325.1839 50 -359.27448 80 -379.30069 110 -391.30075 80 -393.31635 140 -401.28561 100 -403.30035 50 -407.29578 230 -409.311 480 -410.31467 140 -419.29553 50 -421.31116 550 -422.31485 170 -425.30612 180 -441.33755 260 -442.34088 60 -453.30106 160 -455.31656 120 -457.33234 580 -458.33597 180 -473.32687 110 -485.32761 130 -503.33789 140 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.987 130 -78.95776 50 -79.95603 540 -94.97951 1000 -96.95882 600 -110.97445 100 -152.91653 100 -183.01126 220 -254.85629 60 -457.33255 180 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.192626953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: Iridoid O-glycosides -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.02311 100 -121.06467 50 -165.0547 1000 -166.05804 100 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.192626953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: Iridoid O-glycosides -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01249 120 -93.03327 100 -101.02314 170 -121.06464 140 -165.05476 1000 -166.05804 100 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.192626953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: Iridoid O-glycosides -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 870 -61.987 370 -63.96109 120 -68.99686 1000 -71.0125 60 -79.956 190 -83.04888 260 -93.03327 700 -94.97952 240 -96.9588 170 -101.02311 650 -119.04903 260 -121.06468 570 -123.04391 70 -147.0441 60 -152.91653 50 -165.05472 1000 -166.05826 80 -183.01131 230 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 405.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DPJZYONMQLGZJE-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 227.6842159 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95882 90 -161.02338 820 -245.15456 1000 -404.15848 70 -405.17062 250 -406.17377 60 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 405.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DPJZYONMQLGZJE-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 227.6842159 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -78.98458 50 -80.96384 60 -94.97957 60 -96.95882 170 -121.02829 80 -133.02834 120 -135.04401 130 -147.04402 100 -161.02338 940 -177.09128 70 -189.09143 160 -245.15459 1000 -307.06134 70 -405.17053 90 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 405.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DPJZYONMQLGZJE-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 227.6842159 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -63.9611 120 -78.98458 100 -79.95601 220 -80.96384 160 -94.97955 150 -96.95882 450 -107.04901 50 -109.02829 100 -109.06466 90 -121.0283 310 -123.04395 140 -133.02838 1000 -135.04401 710 -147.04405 840 -149.02341 60 -159.04417 130 -161.02342 970 -161.05974 60 -175.07561 170 -177.09119 60 -187.07565 140 -189.09143 300 -201.09148 50 -245.1546 150 -289.05411 130 -290.0574 80 -307.06143 70 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98695 720 -63.96106 180 -78.98453 300 -79.95597 50 -94.97949 180 -96.95873 80 -115.91941 60 -255.2327 150 -283.26416 100 -284.03241 240 -299.05597 1000 -300.05927 170 -311.16858 130 -325.18411 100 -339.19977 50 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01245 70 -61.98695 970 -63.96106 330 -78.98454 290 -79.95598 130 -94.97949 270 -96.95875 110 -115.91941 90 -255.23265 130 -283.26419 80 -284.03235 1000 -285.03546 160 -299.05603 500 -300.05923 80 -311.16864 160 -325.18417 120 -339.19983 60 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 60 -61.98696 1000 -63.96106 470 -78.98454 130 -79.95597 270 -94.97951 270 -96.95873 130 -99.92444 50 -115.91942 100 -152.91644 70 -183.01114 330 -255.02968 70 -256.03751 70 -284.03241 950 -285.03586 150 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2141723632812 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03318 150 -61.98694 160 -94.97945 440 -96.95872 300 -110.95664 120 -110.97443 80 -119.04889 60 -125.0231 70 -145.02831 70 -151.00252 790 -152.0058 60 -177.01833 70 -235.02426 50 -271.06097 1000 -272.06451 170 -339.07181 100 -459.11276 130 -501.12515 120 -579.17194 110 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2141723632812 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03318 110 -61.98695 120 -79.95596 60 -94.97946 320 -96.95872 220 -107.01247 80 -110.95666 80 -110.97444 50 -119.04891 170 -125.02312 70 -151.00249 1000 -152.00578 70 -177.0183 70 -271.06116 500 -272.06451 80 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2141723632812 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03318 260 -61.98695 260 -63.02262 80 -65.00188 530 -79.95596 390 -83.01247 260 -93.0332 120 -94.97946 650 -95.93311 80 -96.95872 510 -107.01249 620 -110.95665 140 -110.97442 110 -115.91936 100 -116.92728 50 -119.0489 960 -120.05226 80 -125.02312 110 -145.02829 80 -151.00249 1000 -152.00578 70 -165.01816 60 -177.01828 100 -183.01111 110 -185.05998 60 -187.03911 90 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97956 190 -96.95879 200 -151.00261 60 -268.03781 150 -283.06113 1000 -284.06464 180 -299.05618 160 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.987 60 -79.95604 60 -94.97955 290 -96.9588 310 -110.97453 70 -151.00266 90 -268.03784 1000 -269.04123 170 -283.06104 850 -284.03311 80 -284.06445 150 -299.05621 130 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98701 80 -63.96109 60 -65.00194 50 -79.95602 210 -94.97957 330 -96.95879 410 -110.97453 70 -132.02055 100 -151.00259 70 -152.91653 80 -183.01135 80 -211.03958 110 -223.03967 60 -224.04756 60 -239.03481 250 -240.04248 140 -267.02997 300 -268.03769 1000 -269.04129 160 - -NAME: 2,4-dihydroxyheptadec-16-ynyl acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -183.01117 100 -311.16867 970 -312.17215 190 -325.1842 1000 -326.18756 210 -339.19986 580 -340.20309 120 - -NAME: 2,4-dihydroxyheptadec-16-ynyl acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95599 50 -96.9588 50 -183.01123 1000 -184.01871 80 -197.02704 60 -311.16873 820 -312.17218 150 -325.18427 980 -326.18765 200 -339.19992 630 -340.20319 130 - -NAME: 2,4-dihydroxyheptadec-16-ynyl acetate -PRECURSORMZ: 325.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: 215.2879384 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.01123 1000 -184.01384 70 -197.02701 60 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -96.95879 60 -109.02822 100 -125.02319 100 -137.0233 60 -151.03903 50 -203.07072 80 -205.05005 60 -245.08159 90 -283.26431 360 -284.26773 70 -289.07172 60 -297.15289 280 -298.15628 50 -311.16873 1000 -312.17215 190 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.9588 140 -109.02827 170 -123.04395 100 -125.0232 140 -137.02327 90 -151.03902 70 -183.0112 270 -203.07074 80 -283.26428 130 -297.15289 250 -311.1687 1000 -312.17215 180 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95599 60 -96.95879 140 -109.02827 130 -123.04394 120 -125.0232 50 -183.01135 1000 -184.01486 60 -197.02705 60 -311.16852 100 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01251 70 -61.98703 60 -79.95608 50 -93.03334 130 -94.97956 80 -96.95885 390 -107.01266 120 -110.9568 50 -119.04909 410 -151.0027 1000 -152.00601 70 -177.01852 120 -184.00095 70 -232.87428 80 -255.23305 650 -256.23642 120 -265.1481 370 -266.15161 50 -271.06137 360 -272.06497 60 -279.1637 70 -283.2644 990 -284.26782 200 -285.04056 70 -293.17935 270 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01252 80 -61.98705 70 -63.0227 70 -65.00197 120 -79.95604 100 -83.01256 100 -93.03334 140 -94.97961 90 -96.95886 1000 -107.01262 300 -110.95677 60 -119.04901 750 -120.05238 60 -151.00266 750 -152.00595 60 -152.91664 60 -177.01852 90 -184.00105 100 -232.87415 70 -255.23305 170 -265.14807 140 -271.06131 60 -283.26422 440 -284.26773 80 -293.17935 150 - -NAME: naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01252 60 -61.98704 60 -63.0227 150 -65.00198 270 -79.95606 190 -83.01256 120 -93.03333 70 -94.97959 70 -96.95889 1000 -107.01264 180 -119.04905 660 -120.05241 60 -151.00266 100 -152.91658 100 - -NAME: catalposide -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: O-glycosyl compounds -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 60 -85.02815 110 -93.03323 380 -111.00742 280 -136.01541 100 -137.02324 790 -138.02652 60 -159.04411 60 -177.05478 220 -205.04988 1000 -206.05331 120 -285.04016 160 - -NAME: catalposide -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: O-glycosyl compounds -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 120 -71.01246 70 -83.01249 70 -85.02814 330 -93.03321 1000 -94.03657 60 -97.02813 60 -111.00742 300 -121.0282 80 -136.01541 160 -137.02324 760 -138.02655 60 -159.04408 90 -177.05478 350 -205.04993 300 -285.04016 170 - -NAME: catalposide -PRECURSORMZ: 481.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: O-glycosyl compounds -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03317 70 -59.01247 110 -71.01247 60 -85.02811 220 -93.03325 1000 -94.03661 60 -121.02823 80 -137.02318 150 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.00264 70 -164.01059 260 -243.06612 110 -270.05347 90 -283.26422 210 -285.07684 1000 -286.0802 180 -297.15286 50 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -63.02269 50 -65.00196 60 -83.01255 100 -96.95885 170 -107.01263 150 -136.01546 180 -151.00262 290 -164.01057 1000 -165.01375 90 -175.07565 80 -196.00067 90 -243.06624 250 -270.05359 130 -283.2644 130 -285.077 620 -286.08041 110 -297.15298 80 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01251 90 -63.0227 380 -65.00197 440 -79.95606 100 -80.02547 180 -83.01256 300 -94.97961 50 -96.95885 440 -107.01263 510 -108.02045 1000 -109.02382 60 -123.00771 70 -136.0155 910 -137.01883 70 -151.00264 340 -159.04417 100 -164.01059 760 -165.01396 70 -175.07568 80 -183.01134 190 -186.03162 100 -187.03944 50 -196.00066 80 -200.04739 70 -227.03473 80 -243.06616 70 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -139.03899 60 -165.01842 270 -178.99779 70 -271.06119 180 -273.07709 280 -283.26425 590 -284.0325 100 -284.2677 120 -285.04004 70 -297.15295 270 -299.05624 50 -311.16882 1000 -312.17212 190 -325.18436 870 -326.18777 70 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 60 -93.03327 100 -96.95878 90 -139.03897 120 -151.00275 80 -152.01053 100 -165.0184 310 -178.99777 100 -183.01132 580 -184.01997 70 -240.04256 60 -256.03754 50 -271.06131 90 -273.07706 110 -283.26437 170 -284.03247 80 -285.03989 50 -297.15292 230 -311.16882 1000 -312.17224 190 -325.18436 940 -326.18768 70 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -65.00193 70 -79.95599 50 -124.01538 60 -183.01135 1000 -197.02711 60 -325.18433 50 - -NAME: sweroside -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VSJGJMKGNMDJCI-ZASXJUAOSA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 180.639601 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01242 340 -61.98693 80 -63.96105 50 -69.03319 100 -71.01245 90 -78.98453 180 -79.95596 90 -80.96378 140 -81.03318 280 -89.02301 100 -91.0207 60 -94.97943 400 -96.95871 190 -101.02302 60 -125.02309 450 -135.04388 50 -149.00838 50 -173.04443 80 -179.03394 80 -191.05511 860 -192.05847 70 -223.02774 110 -255.23264 90 -282.99478 60 -283.26404 130 -335.22586 60 -337.20483 70 -339.19965 1000 -340.20279 220 -357.01364 100 -358.99176 50 - -NAME: sweroside -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VSJGJMKGNMDJCI-ZASXJUAOSA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 180.639601 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01243 540 -61.98695 120 -63.96104 120 -69.0332 170 -71.01244 140 -78.95766 100 -78.98451 220 -79.95595 270 -80.96378 220 -81.03316 410 -85.02811 100 -87.00737 60 -89.02301 90 -89.04141 60 -91.0207 80 -93.03319 100 -94.97945 570 -96.95871 560 -100.93222 50 -101.02301 60 -115.91933 90 -116.92722 80 -119.04884 50 -125.0231 250 -135.04388 130 -149.00835 70 -161.02325 60 -173.04442 60 -179.03387 60 -183.01108 550 -184.01868 50 -191.05508 1000 -192.05847 80 -223.0278 170 -225.0069 70 -255.23268 70 -282.99487 80 -283.2641 110 -339.19971 880 -340.20279 190 -342.96133 50 -358.99252 60 - -NAME: sweroside -PRECURSORMZ: 357.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VSJGJMKGNMDJCI-ZASXJUAOSA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 180.639601 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01242 340 -61.98694 80 -63.96104 150 -69.0332 120 -71.01244 80 -74.98939 70 -78.95766 120 -78.98453 90 -79.95595 360 -80.96378 140 -81.03316 140 -85.02811 160 -92.99995 60 -93.03318 100 -94.97943 350 -96.95872 440 -99.92439 60 -115.91936 70 -119.04889 80 -135.0439 90 -149.00838 50 -183.01111 1000 -184.01366 70 -191.0551 190 -197.0269 100 -208.9756 70 -223.02777 80 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -91.01767 90 -119.04904 1000 -120.05234 80 -135.00769 840 -136.011 60 -153.01839 170 -255.06636 140 -255.23296 130 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.01768 170 -119.04903 1000 -120.05239 80 -135.00763 380 -153.01831 70 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.01768 260 -119.04905 1000 -120.05241 80 -135.00763 70 - -NAME: neoeriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.9909951 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.0439 210 -151.00252 1000 -152.00574 70 -175.00262 60 -287.05588 270 -288.05975 50 - -NAME: neoeriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.9909951 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -107.0125 100 -135.04388 490 -151.00249 1000 -152.00572 70 - -NAME: neoeriocitrin -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.9909951 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.00189 360 -83.01246 130 -94.97943 50 -107.0125 370 -135.04391 1000 -136.04695 70 -151.00253 400 -284.03229 60 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -94.97957 60 -286.04819 70 -299.05594 70 -301.07172 1000 -302.07507 180 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -61.98698 60 -63.96109 70 -78.98458 70 -94.97955 140 -96.9588 50 -125.02321 170 -134.03616 60 -151.00258 250 -164.01053 230 -174.03131 80 -199.03937 100 -201.01869 80 -215.0345 60 -242.05833 210 -257.08185 120 -258.05341 80 -283.0611 60 -284.03271 120 -285.03998 60 -286.04846 320 -287.052 60 -299.05621 70 -301.07175 1000 -302.0752 180 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -61.987 140 -63.96109 220 -65.00192 300 -78.9846 60 -79.95603 190 -83.01254 220 -94.97955 260 -96.95879 140 -107.01257 460 -108.02034 240 -124.01543 60 -125.02324 170 -134.03616 540 -135.0442 160 -136.01546 290 -151.00262 1000 -152.00575 60 -158.03636 110 -164.01057 790 -174.03133 220 -177.01848 70 -187.03926 70 -196.00061 170 -199.0394 240 -200.04765 110 -201.01866 250 -202.02643 70 -213.05521 60 -214.06303 90 -215.03453 120 -227.03459 70 -240.04263 60 -241.05046 120 -242.05832 150 -255.02986 70 -284.03259 260 -285.03986 130 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 5-O-methylated flavonoids -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 80 -65.00187 60 -97.02809 50 -119.04889 1000 -120.05225 90 -165.01814 620 -166.0215 50 -283.26407 490 -284.26749 100 -285.07666 60 -297.15265 110 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 5-O-methylated flavonoids -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 70 -65.00187 100 -97.0281 90 -119.04889 1000 -120.05224 90 -165.01817 210 -283.26401 120 -297.15265 70 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 5-O-methylated flavonoids -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -65.00188 140 -97.02811 60 -119.04889 1000 -120.05222 90 -183.01118 70 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98701 100 -94.97958 330 -96.95882 270 -282.05341 220 -283.06104 300 -285.04059 180 -297.0405 170 -298.04636 50 -299.05643 120 -311.05643 690 -312.05988 130 -313.03583 190 -327.05109 1000 -328.05472 190 -343.0462 80 -357.06198 250 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -59.01249 90 -61.98701 180 -78.9846 60 -79.95604 80 -94.97958 600 -96.95882 560 -110.95679 60 -110.97456 80 -133.02841 100 -134.03633 60 -149.02342 110 -165.0184 90 -175.03926 50 -191.0343 70 -193.01352 70 -239.03476 60 -242.022 70 -256.03772 90 -257.04565 120 -267.03 70 -268.03781 80 -269.04562 80 -281.04578 50 -282.05341 310 -283.06116 1000 -284.03296 200 -284.06445 170 -285.04047 350 -286.04401 60 -297.04047 390 -298.0477 230 -299.05627 530 -300.05963 90 -311.05643 540 -311.16867 50 -312.05991 100 -313.03586 130 -325.18454 80 -327.05115 930 -328.05472 170 -339.05115 80 -343.0463 60 -357.06192 100 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 81 -59.01251 140 -61.98701 290 -63.96111 130 -65.00195 120 -77.03838 150 -78.98463 50 -79.01765 130 -79.95605 430 -80.96387 70 -83.01259 60 -93.03331 100 -94.97958 880 -95.0126 50 -96.95882 910 -97.02823 80 -99.92453 100 -105.03333 120 -107.0126 90 -109.02831 170 -110.95678 70 -110.97456 110 -115.91951 80 -116.92742 60 -117.0334 80 -119.04905 90 -121.02836 250 -123.04391 70 -125.02325 100 -132.02055 90 -133.02843 1000 -134.0316 60 -134.03644 150 -135.00769 70 -135.0441 250 -137.02341 90 -147.04419 60 -149.02347 260 -151.00267 80 -152.9166 60 -159.04427 80 -161.0235 160 -163.00278 230 -163.03912 160 -165.01843 190 -175.03926 160 -177.01863 60 -183.01134 230 -183.04439 60 -184.00113 60 -191.0345 60 -195.04451 80 -196.05235 50 -197.06035 60 -199.03951 100 -201.01875 80 -211.03963 170 -213.0555 100 -215.03458 50 -223.03955 60 -224.04767 100 -225.05563 90 -227.03477 100 -237.0556 50 -239.03476 180 -240.04257 90 -241.05069 70 -242.02208 150 -253.05074 110 -255.02986 170 -256.03772 140 -257.04559 90 -267.03012 90 -269.04587 100 -281.0459 70 -283.06125 350 -284.03271 250 -284.0636 60 -285.03949 110 -297.04056 180 -298.04813 200 -299.05609 190 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -119.04903 70 -135.0076 60 -151.00264 60 -213.0553 80 -255.06609 1000 -255.23285 140 -256.06964 170 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -65.00193 80 -83.01254 110 -107.01266 140 -119.04905 230 -135.0076 90 -145.06483 120 -151.00266 310 -164.01065 50 -169.065 70 -171.04425 110 -187.0757 70 -211.07611 110 -213.05528 300 -255.06616 1000 -255.23286 110 -256.06976 170 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -63.02268 810 -65.00193 1000 -68.99686 130 -83.01254 710 -91.01767 260 -107.01266 820 -108.02047 180 -119.04907 970 -120.05247 70 -123.00771 80 -135.00771 60 -136.01547 100 -141.06992 110 -145.06485 590 -146.06833 50 -151.00269 600 -164.01065 90 -169.06503 180 -171.0442 700 -172.05305 120 -185.06007 270 -187.07565 80 -211.07603 80 -213.05521 340 -255.06628 170 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -125.02316 210 -134.0361 100 -149.05969 80 -151.00256 400 -164.01047 780 -165.01353 60 -174.03119 190 -196.00052 80 -199.03929 200 -200.04773 60 -201.01854 180 -215.03439 90 -227.03447 60 -240.0424 50 -241.05038 70 -242.0582 420 -243.06157 60 -257.08173 210 -258.05328 150 -268.03766 70 -283.06085 80 -283.26422 380 -284.26764 70 -286.0481 540 -287.05173 90 -297.15277 170 -301.07166 1000 -302.07523 190 -311.16867 620 -312.17209 120 -325.18423 510 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -83.01247 60 -107.01253 120 -108.02035 70 -125.02313 100 -134.0361 240 -136.01537 230 -149.05966 50 -151.00252 540 -158.03624 60 -164.01044 1000 -165.01346 80 -174.0312 160 -183.01117 210 -196.00053 100 -199.03931 140 -200.04758 70 -201.01849 150 -214.06288 60 -215.03445 70 -241.05029 70 -242.05818 210 -257.0816 50 -283.26416 70 -285.04016 70 -286.04807 120 -297.15283 90 -301.07169 100 -311.16864 380 -312.17194 70 -325.18414 340 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02263 60 -65.0019 290 -79.95599 50 -80.02538 130 -83.0125 160 -107.0125 360 -108.02033 600 -134.03612 300 -135.04405 120 -136.01538 420 -151.0025 330 -158.03619 50 -164.01047 320 -174.03122 50 -183.01118 1000 -197.02696 60 -199.03941 70 -201.01852 60 -285.04053 70 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DJOJDHGQRNZXQQ-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 168.4640471 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 70 -93.03329 100 -119.049 400 -165.01831 450 -268.03772 70 -283.06113 70 -283.26422 1000 -284.26764 200 -297.1528 360 -298.15616 60 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DJOJDHGQRNZXQQ-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 168.4640471 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 130 -61.98702 100 -65.00195 110 -79.95603 80 -93.0333 140 -94.97954 70 -96.95884 140 -97.02818 100 -119.04898 1000 -120.05196 70 -121.02824 60 -165.01839 460 -183.01135 130 -268.03763 200 -283.2641 570 -284.26755 110 -297.15274 480 -298.15616 90 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DJOJDHGQRNZXQQ-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 168.4640471 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 110 -61.98702 100 -65.00195 190 -79.95603 140 -89.00196 60 -93.03329 80 -94.97949 50 -96.95883 160 -97.02821 90 -119.04903 1000 -120.05191 80 -183.01128 470 -197.02719 70 -268.03784 80 - -NAME: taxifolin -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -125.02326 1000 -126.02652 60 -149.02336 60 -151.00269 110 -151.03906 80 -152.01086 60 -153.01839 120 -175.0392 190 -177.01848 140 -178.99771 110 -199.03941 90 -217.05029 150 -241.05057 100 -285.04068 300 - -NAME: taxifolin -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03321 80 -83.01254 60 -125.02323 1000 -126.0265 60 -149.02332 60 -151.00266 120 -151.03903 110 -152.01083 80 -153.0184 100 -175.03932 160 -177.01848 80 -189.05516 60 -193.05006 50 -199.03955 100 -217.05025 100 - -NAME: taxifolin -PRECURSORMZ: 303.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 168.2785531 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03322 650 -65.00195 140 -83.01255 210 -107.01266 90 -109.0283 60 -121.02831 60 -123.04399 220 -124.01545 90 -125.02327 1000 -126.02648 50 -139.03894 60 -147.04416 60 -149.02336 70 -150.0313 220 -151.00272 140 -151.03928 120 -152.01083 70 -174.03139 80 -175.03941 140 -199.03944 60 - -NAME: afzelechin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -81.03326 90 -93.03332 220 -94.97954 50 -95.04897 240 -97.02821 1000 -122.03613 50 -123.04398 230 -125.02326 100 -133.0284 220 -135.04404 180 -137.02335 400 -138.03139 80 -139.03902 300 -151.03909 70 -166.02629 210 -179.03418 80 -186.06801 90 -187.07582 450 -188.07907 50 -189.05496 530 -190.05829 60 -205.08646 660 -206.08981 80 -211.07588 60 -229.08672 430 -230.09006 60 -231.06592 150 -255.06628 230 -273.07703 930 -274.08041 150 - -NAME: afzelechin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -81.03327 80 -83.01254 50 -93.03332 240 -95.04896 220 -97.02821 1000 -107.04903 80 -123.04396 160 -125.02325 60 -133.0284 130 -134.03635 70 -135.04405 200 -137.02333 290 -138.03131 100 -139.03902 130 -147.04411 60 -161.05984 60 -166.02629 80 -186.06813 60 -187.07576 220 -189.05501 240 -205.08641 320 -229.08662 70 -255.06635 70 -273.07703 70 - -NAME: afzelechin -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -69.03325 160 -79.95603 80 -81.03327 60 -83.01254 150 -93.03332 380 -95.04897 180 -97.02821 1000 -107.04904 180 -109.02832 80 -119.04906 140 -123.04398 170 -133.0284 70 -134.03624 190 -135.04411 200 -137.02332 210 -138.03133 70 -147.04411 70 -161.05988 60 -187.07579 60 -189.05511 70 - -NAME: naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -94.97956 80 -119.049 80 -151.00269 820 -152.00603 60 -177.01854 60 -235.02444 60 -271.06119 1000 -272.0647 170 -459.11349 70 - -NAME: naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97956 70 -107.01261 100 -119.04902 230 -151.00256 1000 -152.00592 70 -177.01842 60 -271.06143 440 -272.06464 70 - -NAME: naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98699 80 -63.02267 90 -65.00192 510 -79.95602 70 -83.01254 250 -93.03328 100 -94.97956 120 -96.95882 70 -107.01259 560 -108.02039 50 -119.049 1000 -120.05235 80 -145.02837 60 -151.00261 770 -152.00594 60 -165.01851 50 -177.01846 70 -185.06009 60 -187.03928 90 - -NAME: swertiamarin -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: O-glycosyl compounds -INCHIKEY: HEYZWPRKKUGDCR-QBXMEVCASA-N -SMILES: O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 183.5702543 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01248 1000 -61.98702 100 -69.03326 160 -71.01253 250 -78.98463 130 -79.95606 70 -89.02312 210 -93.03331 70 -94.97953 140 -96.95883 60 -101.02316 130 -113.0232 110 -119.03376 60 -121.06469 150 -141.0183 110 -149.05978 250 -353.21902 60 - -NAME: swertiamarin -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: O-glycosyl compounds -INCHIKEY: HEYZWPRKKUGDCR-QBXMEVCASA-N -SMILES: O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 183.5702543 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01248 1000 -61.98702 100 -63.96109 60 -69.03326 220 -71.01252 250 -78.98462 120 -79.95605 130 -85.02819 60 -89.02312 110 -93.03329 140 -94.97952 150 -95.04894 50 -96.95883 130 -101.02315 70 -113.0232 60 -121.06469 120 -141.0183 100 -149.0598 110 - -NAME: swertiamarin -PRECURSORMZ: 373.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O10 -Ontology: O-glycosyl compounds -INCHIKEY: HEYZWPRKKUGDCR-QBXMEVCASA-N -SMILES: O=C1OCCC2(O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 183.5702543 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01248 1000 -61.98702 140 -63.96111 150 -68.99686 90 -69.03325 280 -71.01252 210 -78.98463 90 -79.95605 280 -80.96389 60 -85.0282 60 -93.0333 200 -94.97952 190 -95.04895 70 -96.95882 210 -99.92451 60 -115.91949 50 -141.01828 60 -183.01135 90 - -NAME: calycosin-7-O-beta-D-glucoside -PRECURSORMZ: 429.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O9 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: 198.3825006 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.0125 750 -61.987 1000 -63.96109 80 -78.9846 190 -79.95604 70 -80.96387 140 -94.97957 670 -96.9588 520 -99.92451 60 -109.02829 110 -110.97455 150 -115.91952 180 -116.92737 140 -130.94302 70 -153.01831 70 -181.04988 70 -213.01157 50 -248.07999 70 -252.04265 120 -255.23286 150 -271.06146 90 -283.2644 90 -285.04077 60 -297.15292 70 -311.16888 230 -315.07217 50 -325.18439 530 -326.18774 110 -339.2001 100 -417.21069 300 -418.21411 80 - -NAME: calycosin-7-O-beta-D-glucoside -PRECURSORMZ: 429.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O9 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: 198.3825006 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.0125 680 -61.987 1000 -63.96109 130 -78.9846 160 -79.95603 160 -80.96386 140 -94.97957 700 -96.9588 630 -99.92455 110 -109.0283 160 -110.97453 150 -115.91953 230 -116.92733 150 -135.00761 80 -153.01833 80 -183.01138 80 -184.00092 80 -252.04274 180 -255.23296 90 -271.06131 50 -283.26425 70 -289.05408 160 -290.05988 50 -297.15302 60 -311.16873 210 -325.18427 450 -326.18762 90 -339.19986 90 -417.21088 150 - -NAME: calycosin-7-O-beta-D-glucoside -PRECURSORMZ: 429.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O9 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: 198.3825006 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.0125 500 -61.987 1000 -63.96109 210 -78.9846 80 -79.95604 450 -80.96386 130 -91.01762 80 -94.97957 640 -96.95879 700 -99.92451 160 -108.02042 70 -109.02827 150 -110.97453 130 -115.91952 240 -116.92733 130 -135.00764 80 -152.91658 80 -183.01129 620 -184.00101 90 -197.02705 170 -223.03949 60 -252.04269 50 -289.05423 310 -290.05759 60 -325.18439 60 - -NAME: Lamiide -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: VFYACENSDOLJGQ-SNONCDODSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(O)C3(O)C -RETENTIONTIME: -CCS: 195.3073097 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 1000 -61.98703 120 -63.96111 60 -71.01254 220 -78.98463 200 -85.02821 50 -89.02313 220 -94.97955 450 -101.02318 260 -113.02323 160 -119.03381 50 -163.03912 90 -169.04977 190 -191.03423 90 -195.06566 50 -205.05005 50 -223.06082 180 -255.233 50 - -NAME: Lamiide -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: VFYACENSDOLJGQ-SNONCDODSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(O)C3(O)C -RETENTIONTIME: -CCS: 195.3073097 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 1000 -61.98703 130 -63.96112 110 -68.99687 90 -71.01254 220 -78.98463 190 -79.95609 60 -85.0282 80 -89.02314 120 -94.97955 480 -96.95885 110 -101.02319 230 -113.02323 100 -137.02336 60 -163.03912 140 -169.04979 160 -191.03427 70 -223.06082 60 - -NAME: Lamiide -PRECURSORMZ: 421.1351318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: VFYACENSDOLJGQ-SNONCDODSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(O)C3(O)C -RETENTIONTIME: -CCS: 195.3073097 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0125 1000 -61.98703 160 -63.96111 270 -67.01762 80 -68.99687 290 -71.01254 190 -78.98463 140 -79.95608 220 -85.0282 90 -93.03333 60 -94.97955 590 -95.01259 50 -96.95884 160 -101.02319 170 -107.04898 90 -109.02827 100 -135.0441 110 -137.02335 60 -145.0285 60 -163.03915 100 -268.94354 50 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.3526 1000 -456.35602 330 -457.35925 60 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.3526 1000 -456.35602 330 -457.35922 60 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98699 120 -63.96111 110 -79.95599 200 -94.97947 440 -96.95878 380 -115.91942 100 -183.01129 100 -407.3317 180 -455.35278 1000 -456.3562 310 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -94.97946 110 -455.35272 1000 -456.35614 330 -457.35916 60 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -94.97946 150 -455.35272 1000 -456.35614 320 -457.35928 60 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 80 -61.98696 300 -63.96108 110 -78.95771 100 -79.95598 320 -94.97948 1000 -96.95874 300 -99.00746 50 -99.92445 80 -100.93224 50 -115.9194 80 -116.92728 70 -407.33194 150 -455.35318 320 -456.35672 100 - -NAME: oroxindin -PRECURSORMZ: 459.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01252 90 -71.01253 70 -85.02824 220 -95.0126 70 -99.00753 70 -113.02319 150 -268.03793 1000 -269.04245 210 -283.06113 300 -284.06436 50 - -NAME: oroxindin -PRECURSORMZ: 459.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01252 80 -71.01252 70 -85.02821 140 -268.03775 1000 -269.04181 190 -284.03265 50 - -NAME: oroxindin -PRECURSORMZ: 459.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03325 60 -59.01252 260 -71.01255 300 -75.00746 80 -85.02823 180 -87.00747 100 -95.01257 60 -99.00748 90 -109.99973 270 -119.01267 70 -137.99483 70 -139.05424 80 -163.00281 920 -164.00624 80 -165.98987 270 -171.04431 100 -184.05228 190 -195.04451 60 -196.0524 90 -198.03159 120 -211.03963 100 -224.04747 60 -239.03479 180 -267.03012 140 -268.03796 1000 -269.04178 170 - -NAME: alpinetin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 5-O-methylated flavonoids -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -165.01823 360 -226.063 50 -227.07068 260 -254.05809 260 -255.23264 170 -269.08173 1000 -270.08524 180 -283.26395 280 -284.26736 60 - -NAME: alpinetin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 5-O-methylated flavonoids -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01245 70 -65.00188 420 -89.00188 70 -91.01753 100 -97.02811 360 -121.02819 190 -121.99958 170 -149.99461 370 -165.01822 1000 -166.02145 90 -177.01826 80 -184.00081 90 -184.05196 270 -212.04715 140 -225.05513 70 -226.06293 210 -227.07089 620 -228.07425 100 -253.05022 180 -254.05803 690 -255.06154 120 -255.23259 120 -269.08163 750 -270.08508 140 -283.26392 360 -284.26724 70 - -NAME: alpinetin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 5-O-methylated flavonoids -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01243 60 -65.00188 1000 -79.95596 70 -89.00188 300 -91.01753 210 -94.00465 220 -96.95869 60 -97.02809 500 -109.99958 50 -121.02817 160 -121.99963 180 -149.99461 490 -165.01814 180 -177.01826 70 -184.052 460 -185.05533 50 -253.05035 110 -254.05745 60 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -81.03326 70 -83.01253 60 -95.04896 80 -97.02821 190 -109.0283 860 -121.02832 80 -123.04398 340 -125.02326 800 -135.04401 60 -137.02332 400 -139.03897 130 -149.02339 210 -151.03905 470 -159.0442 50 -161.05986 220 -162.03137 70 -164.01057 110 -165.01845 230 -167.03407 120 -175.03922 100 -179.03413 390 -187.03931 220 -188.04759 170 -202.06291 120 -203.07077 780 -204.07426 100 -205.05 570 -206.05339 60 -221.0816 240 -227.07098 140 -245.08177 1000 -246.08525 150 -247.06099 90 -271.06146 60 -289.07199 700 -290.07538 120 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -57.0332 60 -81.03328 110 -83.01254 100 -95.04896 160 -97.02822 260 -109.02828 1000 -110.03164 60 -121.02831 120 -123.04397 600 -125.02322 670 -135.04402 70 -137.02324 330 -139.03894 150 -149.02332 210 -151.03899 430 -159.04414 80 -160.05229 60 -161.05991 190 -162.03146 60 -164.01064 140 -165.01865 130 -167.03423 60 -175.03935 80 -175.07567 80 -179.03423 120 -187.0394 180 -188.0475 150 -202.0631 90 -203.07092 510 -204.0742 60 -205.05011 230 -221.08153 250 -227.07112 80 -245.08176 170 - -NAME: Catechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03321 220 -69.03323 70 -81.03327 140 -83.01253 180 -93.03331 120 -95.04895 190 -97.02821 300 -108.02045 70 -109.02829 1000 -110.03163 60 -121.02831 160 -122.03615 130 -123.04396 970 -124.04732 70 -125.02325 310 -135.04405 90 -137.02328 250 -139.03897 140 -145.02846 80 -146.03641 60 -149.02335 90 -150.03139 80 -151.03906 190 -159.04419 140 -160.05247 50 -161.05995 90 -164.01064 90 -173.05997 60 -175.07568 70 -187.03932 80 -188.04758 60 -203.07091 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 3'-O-methylated flavonoids -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -107.0126 140 -123.04395 70 -134.03616 80 -149.05974 360 -151.00262 1000 -152.00591 70 -164.01053 150 -177.01846 100 -283.26431 130 -284.03262 130 -286.04846 70 -301.07181 440 -302.07526 80 -311.16885 110 -325.18439 140 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 3'-O-methylated flavonoids -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02267 100 -65.00194 160 -83.01252 130 -107.01257 440 -108.02035 130 -123.04391 60 -134.03615 470 -136.01538 120 -149.05972 530 -150.06311 50 -151.00256 1000 -152.00563 70 -164.01054 420 -177.0184 100 -183.01135 70 -284.03259 140 -301.07181 80 -311.1687 130 -325.18423 180 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 3'-O-methylated flavonoids -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.02267 250 -65.00195 510 -80.02544 70 -83.01252 220 -107.01259 360 -108.02041 440 -134.03612 1000 -135.03917 70 -136.01541 260 -149.05969 90 -151.00258 190 -164.01059 150 -183.01129 360 -197.02715 70 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.00763 610 -135.04396 1000 -136.04735 80 -153.01825 130 -271.06149 60 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.01766 120 -135.00761 310 -135.04398 1000 -136.04733 80 -153.01825 60 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.01765 220 -135.00766 60 -135.04399 1000 -136.04733 80 - -NAME: daidzein -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05034 1000 -254.05374 160 - -NAME: daidzein -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05034 1000 -254.05376 160 - -NAME: daidzein -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -91.01766 280 -117.03339 50 -119.04902 70 -132.02051 110 -133.02832 280 -135.0076 200 -169.065 80 -180.0573 100 -195.04445 70 -196.05252 140 -197.06039 120 -208.05246 300 -209.06053 200 -223.03964 230 -224.0475 370 -225.05533 130 -252.04262 80 -253.05037 1000 -254.05379 160 - -NAME: biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -268.0376 1000 -269.04095 170 -283.06097 740 -283.26404 50 -284.0643 130 - -NAME: biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.02988 70 -268.03763 1000 -269.04095 170 -283.061 120 - -NAME: biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -79.956 70 -91.01758 60 -132.02049 460 -135.00754 100 -167.04929 60 -183.01132 60 -184.05219 70 -195.04449 170 -196.05278 80 -211.03954 570 -212.04657 110 -223.0397 230 -224.04749 130 -226.02673 120 -239.03473 940 -240.0415 270 -267.02988 1000 -268.03745 990 -269.04123 150 - -NAME: formononetin -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01243 90 -96.95872 70 -252.04245 1000 -253.04593 160 -255.23264 140 -265.14767 60 -267.0661 610 -268.06949 110 -283.2641 300 -284.26752 60 - -NAME: formononetin -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 80 -96.95872 100 -223.03935 50 -251.03467 50 -252.04243 1000 -253.04591 160 -267.06613 100 -283.26413 100 - -NAME: formononetin -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01242 260 -79.95595 170 -91.01753 100 -94.97944 110 -96.95871 420 -99.92442 90 -110.95666 150 -132.02039 450 -135.00752 200 -152.91641 50 -153.01813 50 -170.88928 70 -179.88161 70 -195.04427 420 -208.05229 150 -223.03934 1000 -224.04684 260 -251.03464 570 -252.04242 810 -253.04602 130 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04031 1000 -286.04388 170 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04025 1000 -286.04388 160 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01249 120 -63.02266 200 -65.00191 160 -71.0125 140 -79.95602 90 -83.01252 90 -85.02817 60 -87.00742 50 -94.97953 70 -96.95879 170 -105.03327 60 -107.01257 260 -109.02824 120 -121.02832 100 -133.02835 960 -134.03168 80 -149.02338 210 -151.00259 440 -171.04414 50 -175.03917 250 -177.01849 50 -185.06006 60 -199.03937 230 -201.01866 100 -215.03447 50 -217.01369 60 -217.05008 110 -241.05026 50 -243.02971 60 -284.0325 60 -285.04044 1000 -286.04385 170 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -284.03235 210 -285.04004 1000 -286.04343 160 -327.05066 140 -357.0611 70 -447.09286 90 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.00249 70 -284.03232 660 -285.03992 1000 -286.04373 160 -299.05597 60 -327.05072 90 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -63.02262 100 -65.00188 90 -83.01247 80 -107.01249 190 -109.02817 50 -121.02824 50 -133.02827 410 -134.03625 70 -135.04391 130 -149.02327 70 -151.0025 280 -175.03905 90 -199.03928 100 -211.03944 70 -227.03455 120 -255.0296 110 -256.03748 190 -284.03232 1000 -285.03931 470 -286.04355 70 - -NAME: apigetrin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 197.0643546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 110 -78.98458 50 -79.95602 70 -80.96385 100 -94.97955 640 -96.95878 580 -110.97452 60 -151.00259 130 -268.03781 1000 -269.04507 630 -270.0491 100 -285.04053 180 -431.09848 510 -432.10165 120 - -NAME: apigetrin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 197.0643546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 60 -79.95602 70 -80.96384 70 -94.97955 350 -96.95878 360 -151.00259 90 -268.03781 1000 -269.04385 280 -285.04041 80 - -NAME: apigetrin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 197.0643546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01249 100 -63.02266 70 -63.96109 60 -65.00192 120 -79.95602 410 -80.96384 150 -83.01254 100 -94.97956 700 -96.95879 810 -107.0126 170 -117.03338 90 -149.02345 50 -151.00261 250 -171.04417 50 -183.01129 60 -211.03954 100 -239.03468 150 -240.04269 170 -267.03 80 -268.03781 1000 -269.04181 190 -284.03275 60 -289.05417 50 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04544 1000 -270.04901 160 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04547 1000 -270.04904 160 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -63.02267 540 -65.00192 320 -83.01248 50 -89.00197 60 -91.01765 220 -107.0126 340 -117.03336 70 -123.04396 100 -132.02051 120 -133.02832 1000 -134.03156 70 -135.00768 80 -135.04402 250 -151.00266 70 -155.04927 100 -157.02855 140 -159.04422 380 -169.06502 110 -171.04433 60 -180.05724 210 -181.06538 160 -182.03661 60 -183.04446 230 -196.05235 100 -197.06041 70 -199.03947 70 -201.05508 140 -213.05522 70 -223.03961 60 -224.04739 180 -225.05533 80 -269.04556 660 -270.04904 100 - -NAME: genistin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 380 -61.987 60 -78.9846 140 -79.95604 80 -80.96386 150 -94.97957 730 -96.9588 370 -110.97454 70 -151.00262 710 -152.00589 50 -175.00276 240 -181.01344 60 -247.02473 60 -268.0379 1000 -269.04517 620 -270.04926 90 -271.06189 110 -284.03262 100 -285.0405 190 -331.06729 80 -425.25821 180 -427.23624 90 -431.09863 90 -439.27356 170 - -NAME: genistin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.0125 370 -61.98698 60 -63.9611 70 -78.98459 120 -79.95603 210 -80.96387 190 -93.03328 50 -94.97957 760 -96.9588 760 -107.0126 110 -125.02322 70 -151.00262 740 -152.0058 50 -163.00272 70 -175.00275 170 -267.03015 60 -268.0379 1000 -269.04514 550 -270.04926 80 -284.03268 150 -285.04019 120 -425.25815 80 -439.27353 80 - -NAME: genistin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.0125 310 -61.987 80 -63.02266 60 -63.96109 160 -65.00193 300 -78.9846 100 -79.95604 620 -80.96387 250 -83.01256 160 -93.03329 100 -94.97956 790 -95.95103 50 -96.9588 1000 -99.9245 70 -107.0126 330 -109.02821 60 -115.91947 60 -116.92737 60 -119.04901 90 -125.02327 80 -131.01276 80 -132.02058 110 -133.02847 80 -135.00766 70 -137.02332 60 -151.00266 400 -163.00275 80 -195.04453 50 -211.03954 160 -223.03955 60 -239.03467 230 -240.04173 60 -267.03003 230 -268.03772 180 -269.04565 140 - -NAME: harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 100 -71.0125 60 -94.97955 230 -96.95879 100 -147.04408 1000 -148.04739 100 -165.05472 80 -248.07991 80 -473.28268 50 - -NAME: harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 210 -61.987 110 -71.0125 120 -79.95602 90 -94.97955 510 -96.9588 320 -99.00748 80 -110.97455 70 -121.02832 60 -147.0441 1000 -148.04739 90 -165.05469 70 -184.00098 120 -248.07991 70 -283.1106 90 -473.28262 80 - -NAME: harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01248 370 -61.98699 230 -63.9611 130 -71.0125 180 -78.95774 100 -78.9846 50 -79.95602 620 -83.04889 60 -93.03327 60 -94.97955 1000 -96.9588 750 -99.00748 110 -99.92449 150 -103.91898 50 -110.95679 50 -110.97453 130 -115.91948 110 -116.92735 60 -119.04903 70 -121.02832 110 -147.04411 250 -152.89404 50 -152.91655 70 -183.01132 110 -184.00099 380 -184.50259 60 -205.15927 110 -267.07928 70 -283.1106 110 - -NAME: oleuropein -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 212.9982253 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01245 1000 -68.99681 70 -69.03319 210 -71.01244 520 -85.02812 60 -89.02302 530 -95.04884 850 -96.05221 50 -101.02303 630 -111.00743 390 -113.02307 300 -119.0337 170 -121.02822 180 -127.03882 140 -139.00249 340 -139.03885 630 -147.04399 90 -149.02328 580 -153.05457 70 -165.05466 60 -191.0341 130 -223.0605 150 -275.05612 340 -275.09207 120 -276.05914 50 -307.08218 130 - -NAME: oleuropein -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 212.9982253 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01244 1000 -68.99681 150 -69.03319 240 -71.01244 460 -85.02811 90 -89.02303 250 -95.01249 70 -95.04884 700 -101.02303 460 -111.00743 390 -113.02307 200 -121.02824 190 -123.04393 50 -127.03881 180 -139.00249 270 -139.03883 340 -147.04401 120 -149.02327 400 -191.03413 60 - -NAME: oleuropein -PRECURSORMZ: 539.177001953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 212.9982253 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 1000 -67.01756 170 -68.99681 390 -69.03319 210 -71.01244 380 -85.02811 110 -95.01249 70 -95.04885 480 -101.02303 190 -111.00744 370 -121.02823 370 -123.04392 70 -127.03882 110 -139.00249 150 -147.04399 110 -149.0233 140 - -NAME: echinacoside -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 60 -89.02312 60 -135.04405 80 -161.02348 1000 -162.02679 100 -179.03413 60 -623.22003 70 - -NAME: echinacoside -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 110 -71.01252 80 -89.02312 60 -133.02835 200 -135.04404 150 -161.02348 1000 -162.02679 100 - -NAME: echinacoside -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01248 130 -71.01251 90 -123.04396 80 -132.02052 90 -133.0284 1000 -134.03165 80 -135.04402 200 -161.02342 500 - -NAME: tectorigenin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Isoflavones -INCHIKEY: OBBCRPUNCUPUOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 169.1355509 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03241 1000 -285.03589 150 -299.05609 90 - -NAME: tectorigenin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Isoflavones -INCHIKEY: OBBCRPUNCUPUOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 169.1355509 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -240.04251 120 -283.02475 50 -284.03265 1000 -285.03607 160 - -NAME: tectorigenin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: Isoflavones -INCHIKEY: OBBCRPUNCUPUOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 169.1355509 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -65.00194 80 -79.95601 220 -80.96391 230 -109.99972 100 -132.02052 130 -133.02832 340 -155.04927 120 -163.00273 240 -183.01141 230 -183.04448 230 -184.05243 60 -187.03935 60 -190.99796 330 -197.02713 110 -199.03947 340 -200.04742 540 -201.0507 60 -210.03156 50 -211.03961 410 -212.04643 70 -227.03464 820 -228.04242 270 -239.03476 380 -240.04253 870 -241.04588 130 -255.02975 1000 -256.03421 170 -283.02469 700 -284.03229 740 -285.03601 110 - -NAME: 18alpha-glycyrrhetinic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-IYTIXWHISA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01251 370 -61.98704 450 -63.96111 100 -78.98466 250 -79.95609 70 -83.04897 110 -89.02316 90 -94.97958 1000 -96.95884 250 -225.00735 60 -248.07994 70 -255.23296 120 -283.11044 190 -283.26422 750 -284.26767 150 -311.16867 90 -325.1843 170 -339.19989 90 -395.29535 230 -396.29916 70 -399.29047 60 -411.32706 240 -412.33041 70 -423.32693 60 -429.30087 60 -439.32129 50 -455.31702 90 -459.32773 100 -467.31668 100 -469.33197 580 -470.33566 190 -473.28336 280 -474.28674 90 -485.32742 270 -486.33063 90 - -NAME: 18alpha-glycyrrhetinic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-IYTIXWHISA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01251 390 -61.98704 450 -63.96111 140 -78.98466 210 -79.9561 150 -83.04898 90 -89.02316 80 -94.97958 1000 -96.95884 320 -255.23294 80 -283.11047 170 -283.26422 440 -284.26767 90 -311.16885 80 -325.1843 150 -327.233 50 -339.19977 70 -395.29541 290 -396.29913 90 -423.32697 90 -459.32755 80 -467.31644 50 -469.33203 360 -470.33578 120 -473.2822 190 -474.28583 60 -485.32755 140 - -NAME: 18alpha-glycyrrhetinic acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-IYTIXWHISA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01251 340 -61.98705 480 -63.96113 280 -78.98465 140 -79.95609 420 -80.96392 50 -81.03329 60 -83.04897 50 -94.97957 1000 -96.95889 370 -99.92454 80 -183.01138 240 -184.0011 80 -197.02724 100 -205.15936 130 -283.11075 110 -457.25165 60 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -80.96386 210 -240.04269 150 -268.03778 500 -269.04126 80 -283.06131 850 -283.26422 1000 -284.06458 150 -284.26764 190 -285.04062 60 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -78.98459 60 -79.95602 80 -80.96385 370 -196.05237 50 -240.04268 1000 -241.0461 150 -268.03778 920 -269.04129 150 -283.06131 430 -283.13736 60 -283.26425 640 -284.06454 70 -284.26767 120 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -63.96109 60 -76.95113 80 -78.96681 70 -78.98458 180 -79.95603 300 -80.96387 730 -112.93607 80 -133.02834 100 -183.01144 70 -187.03941 170 -196.05243 400 -197.02728 100 -211.03958 200 -239.03481 160 -240.04257 1000 -241.04599 150 -268.03784 130 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 90 -71.01248 80 -78.98457 50 -87.00741 50 -89.02306 90 -94.97951 120 -101.02307 50 -113.02309 50 -164.04691 320 -179.07051 80 -190.02638 230 -205.04997 1000 -206.05321 110 -208.03706 50 -221.08136 70 -223.06064 690 -224.064 80 -265.07153 220 -325.09271 60 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 180 -71.01249 160 -78.98458 60 -89.02309 90 -94.97951 160 -101.02312 70 -113.02316 60 -149.02324 330 -164.04692 620 -165.04993 60 -175.00282 90 -179.07043 70 -190.02632 1000 -191.02925 110 -205.04996 820 -206.05447 90 -208.03723 90 -221.0815 100 -223.06078 290 -265.07162 90 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 220 -63.96106 90 -71.01248 160 -79.95602 60 -91.01759 50 -94.97952 170 -119.01259 180 -121.02829 220 -147.00769 120 -149.02335 870 -150.02609 70 -163.03914 90 -164.04695 170 -165.01839 60 -175.00269 900 -176.00566 80 -190.02634 1000 -191.02985 90 -205.04999 70 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 80 -71.01244 50 -89.02306 80 -94.97951 60 -160.01547 200 -175.03911 1000 -176.04236 110 -193.04987 90 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 210 -61.98696 80 -71.01244 150 -89.02304 120 -94.97949 120 -101.02306 70 -113.02309 50 -132.02042 60 -134.03609 110 -160.01546 1000 -161.0186 100 -175.03911 970 -176.04234 110 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 200 -61.98695 60 -71.01246 110 -94.97945 80 -132.02042 470 -134.03607 70 -160.01549 1000 -161.01877 90 -175.039 70 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98693 80 -94.97948 180 -96.9587 170 -110.97443 90 -116.92722 50 -255.02962 80 -284.03235 1000 -285.03732 230 -300.02713 100 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98693 160 -79.95594 60 -94.97945 320 -96.95871 330 -110.95668 70 -110.97443 160 -115.91935 60 -116.92722 100 -151.00244 50 -227.03447 230 -255.02951 660 -256.03433 130 -284.03229 1000 -285.03702 220 -300.02731 140 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98694 170 -63.96104 50 -79.95596 190 -94.97945 320 -96.95871 370 -110.95664 50 -110.97442 140 -115.91935 70 -116.92722 80 -227.03438 740 -228.0377 110 -255.02948 1000 -256.03311 150 -271.0246 110 - -NAME: Sternbin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DSAJORLEPQBKDA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 187.6433311 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -135.04399 1000 -136.04732 90 -165.01831 500 -283.26437 170 -284.03262 110 -297.15298 70 -311.16879 240 -325.18436 230 - -NAME: Sternbin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DSAJORLEPQBKDA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 187.6433311 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.00195 50 -135.04396 1000 -136.04729 90 -165.0183 240 -183.01125 90 -284.03262 90 -311.16873 170 -325.18427 180 - -NAME: Sternbin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DSAJORLEPQBKDA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 187.6433311 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -65.00195 120 -97.02821 60 -134.03618 60 -135.04401 1000 -136.04732 90 -183.01128 410 - -NAME: pinostrobin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ORJDDOBAOGKRJV-CQSZACIVSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 165.3951958 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01252 480 -63.96112 50 -78.98463 180 -94.97956 100 -130.94258 80 -165.95615 60 -255.23297 1000 -256.23636 180 -281.24875 50 -283.26443 880 -284.26788 170 - -NAME: pinostrobin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ORJDDOBAOGKRJV-CQSZACIVSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 165.3951958 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01251 1000 -61.98705 70 -63.96112 180 -78.98463 300 -94.97959 190 -96.95887 140 -130.94261 180 -147.94543 70 -165.95615 80 -172.95348 70 -184.00113 90 -250.14476 50 -255.23286 490 -256.23633 80 -283.26437 690 -284.26779 130 - -NAME: pinostrobin -PRECURSORMZ: 269.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ORJDDOBAOGKRJV-CQSZACIVSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 165.3951958 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01252 1000 -61.98704 70 -63.96111 360 -78.98464 180 -79.95609 130 -94.97957 200 -96.95887 200 -103.91901 50 -130.94257 120 - -NAME: Koparin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -239.03468 90 -241.05055 50 -267.02997 90 -284.0325 1000 -285.03943 460 -286.04352 60 -299.05612 390 -300.05936 70 - -NAME: Koparin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -135.00755 190 -149.02342 80 -200.04718 120 -211.03938 70 -214.0265 60 -227.03445 110 -239.03473 290 -240.04228 130 -241.05029 50 -255.02974 80 -256.03754 50 -267.02979 90 -284.03259 1000 -285.03738 220 -299.05585 60 - -NAME: Koparin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -91.01765 710 -93.03323 50 -109.02814 70 -121.02824 150 -135.00758 1000 -136.01088 70 -148.0155 130 -149.02365 90 -153.0182 220 -161.02328 60 -167.04938 90 -171.0441 60 -183.01132 60 -183.04437 180 -185.0237 110 -187.03922 170 -195.04431 100 -199.0394 240 -200.04741 280 -211.03958 440 -212.04367 50 -214.02672 90 -227.03459 450 -228.03937 70 -239.03461 550 -240.04175 160 -255.02968 180 -284.03235 120 - -NAME: IRIGENIN -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: TUGWPJJTQNLKCL-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 184.4895819 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -314.00684 70 -329.03043 780 -330.03369 140 -344.05371 1000 -345.05725 190 -359.07745 50 - -NAME: IRIGENIN -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: TUGWPJJTQNLKCL-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 184.4895819 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -161.99484 60 -242.02184 50 -258.01691 70 -270.01697 70 -273.04059 60 -285.04044 120 -286.01184 180 -298.01184 90 -301.0354 190 -314.00684 430 -315.01041 70 -329.03043 1000 -330.03369 180 -344.05377 270 -345.05722 50 - -NAME: IRIGENIN -PRECURSORMZ: 359.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: TUGWPJJTQNLKCL-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 184.4895819 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -106.00473 60 -133.99979 100 -136.98686 190 -146.03625 50 -158.03636 130 -161.99501 170 -163.00287 150 -164.01079 150 -174.03137 220 -183.01126 190 -185.02364 90 -186.03165 270 -187.00294 130 -189.01865 170 -197.02385 70 -198.03154 60 -201.01871 90 -202.02661 410 -213.01878 220 -214.02672 860 -215.02977 100 -217.01372 260 -229.01379 120 -230.02165 720 -231.02505 90 -241.01398 310 -242.02179 550 -243.02618 90 -257.009 240 -258.01685 730 -259.02023 110 -269.00894 130 -270.01697 350 -271.02289 80 -273.04028 80 -283.02469 70 -285.00385 160 -285.04047 60 -286.01181 1000 -287.01511 150 -297.00391 70 -298.01157 180 -301.0351 160 -312.99896 80 -314.00681 470 -315.01019 90 -329.03 90 - -NAME: DEHYDROCHOLIC ACID -PRECURSORMZ: 401.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O5 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: OHXPGWPVLFPUSM-KLRNGDHRSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C -RETENTIONTIME: -CCS: 201.4929586 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -109.06464 70 -215.14355 70 -249.14937 310 -250.15283 50 -287.20169 60 -291.16019 200 -313.18091 150 -331.19156 690 -332.19485 150 -383.22269 80 -401.23315 1000 -402.23663 270 -403.24814 130 - -NAME: DEHYDROCHOLIC ACID -PRECURSORMZ: 401.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O5 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: OHXPGWPVLFPUSM-KLRNGDHRSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C -RETENTIONTIME: -CCS: 201.4929586 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -69.03323 210 -71.04888 120 -109.06461 270 -121.06469 60 -147.08041 130 -205.15915 70 -215.14355 480 -216.14688 80 -231.13867 70 -249.14934 1000 -250.1528 160 -269.19125 190 -271.17059 150 -277.18076 70 -287.20172 170 -289.18088 60 -289.21741 100 -291.16016 270 -313.18091 260 -314.18454 60 -331.19159 750 -332.19485 160 -383.22232 70 -401.23312 340 -402.23651 90 -403.24911 90 - -NAME: DEHYDROCHOLIC ACID -PRECURSORMZ: 401.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O5 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: OHXPGWPVLFPUSM-KLRNGDHRSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C -RETENTIONTIME: -CCS: 201.4929586 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.03322 110 -59.01252 90 -67.01762 50 -69.03323 940 -71.0489 590 -83.04892 90 -107.04897 270 -109.06464 850 -120.05689 450 -121.0647 780 -123.08038 90 -133.06473 90 -135.08044 110 -137.09613 100 -146.07269 110 -147.08044 1000 -148.08388 100 -171.08052 170 -187.11206 60 -205.15912 460 -215.14355 680 -216.14714 100 -231.13866 250 -233.19089 70 -249.14935 860 -250.15286 140 -253.15973 100 -269.19119 210 -271.17047 70 -287.20154 180 - -NAME: 3Beta-Acetoxydeoxodihydrogedunin -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LCTHKUJMKQOYDY-ZYIGBFDLSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01251 1000 -61.98704 140 -67.01762 140 -68.99689 60 -69.03329 60 -71.01256 60 -72.99184 60 -95.01261 50 -97.02825 60 -361.23877 60 -417.26486 70 -457.26089 70 - -NAME: 3Beta-Acetoxydeoxodihydrogedunin -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LCTHKUJMKQOYDY-ZYIGBFDLSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01251 1000 -61.98705 130 -67.01762 100 -69.0333 70 -71.01256 50 - -NAME: 3Beta-Acetoxydeoxodihydrogedunin -PRECURSORMZ: 527.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LCTHKUJMKQOYDY-ZYIGBFDLSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01251 1000 -61.98705 160 -67.01762 90 -69.03328 70 - -NAME: Deacetylgedunin -PRECURSORMZ: 439.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O6 -Ontology: Limonoids -INCHIKEY: HCEYJYMNIQHPPK-DXTZDJJUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 207.3791171 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01252 110 -61.98705 740 -80.96393 60 -97.06465 60 -217.00255 60 -297.15308 120 -311.16885 120 -325.18439 460 -326.18768 90 -339.1998 1000 -340.20337 220 -371.22284 50 -417.21106 270 -418.21439 70 - -NAME: Deacetylgedunin -PRECURSORMZ: 439.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O6 -Ontology: Limonoids -INCHIKEY: HCEYJYMNIQHPPK-DXTZDJJUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 207.3791171 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01252 160 -61.98705 970 -80.96389 70 -96.95889 60 -97.06465 90 -183.01147 280 -289.05405 190 -290.06039 60 -297.15311 140 -311.16888 140 -325.18445 460 -326.18774 100 -339.19986 1000 -340.20334 220 -417.21097 140 - -NAME: Deacetylgedunin -PRECURSORMZ: 439.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O6 -Ontology: Limonoids -INCHIKEY: HCEYJYMNIQHPPK-DXTZDJJUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 207.3791171 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01252 80 -61.98705 510 -79.95608 60 -183.01137 1000 -184.015 60 -289.05411 180 - -NAME: Dihydrogedunin -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: ROWFSYNHZPRCKO-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C -RETENTIONTIME: -CCS: 225.7959899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.0125 1000 -61.98704 380 -67.01762 150 -68.99687 90 -71.01254 110 -72.9918 110 -83.01254 80 -83.04896 320 -85.02821 70 -85.06461 320 -95.01256 60 -97.02824 80 -97.06462 70 -99.0075 190 -141.01587 80 -181.12267 60 -248.07985 70 -283.11047 60 -289.21722 70 -305.21243 70 -311.16876 110 -315.19669 80 -317.21234 140 -325.18411 100 -339.19922 60 -355.22781 50 -357.20734 140 -359.22311 70 -371.22272 130 -373.23862 520 -374.24179 130 -383.22275 70 -401.2334 80 -413.23331 280 -414.23672 80 -497.21844 330 -498.22165 100 - -NAME: Dihydrogedunin -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: ROWFSYNHZPRCKO-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C -RETENTIONTIME: -CCS: 225.7959899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01251 1000 -61.98703 360 -67.01762 100 -68.99688 90 -69.03327 50 -71.01254 110 -72.99181 80 -83.01254 70 -83.04895 350 -85.02821 60 -85.06461 440 -95.01261 60 -96.95884 70 -97.02824 60 -97.06464 90 -99.00748 120 -289.21738 50 -311.16901 80 -315.19662 50 -317.21225 90 -325.18427 100 -357.20731 90 -371.22269 150 -373.23874 300 -374.2421 80 -413.23349 60 -497.21857 110 - -NAME: Dihydrogedunin -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: ROWFSYNHZPRCKO-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C -RETENTIONTIME: -CCS: 225.7959899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01251 1000 -61.98704 410 -67.01759 90 -68.99686 80 -69.03327 60 -71.01253 90 -72.99181 60 -79.95609 90 -83.04896 280 -85.06461 490 -96.95887 80 -97.06464 110 -99.0075 60 -109.06464 60 -183.01135 210 -184.00092 70 -371.22278 110 - -NAME: 7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 541.2443237304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O9 -Ontology: Naphthopyrans -INCHIKEY: IKFXPERBVFYFMS-DPILJLKXSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: 239.5834863 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0125 1000 -61.98702 130 -97.06464 50 -385.23871 110 -429.22806 60 - -NAME: 7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 541.2443237304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O9 -Ontology: Naphthopyrans -INCHIKEY: IKFXPERBVFYFMS-DPILJLKXSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: 239.5834863 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01251 1000 -61.98704 120 -97.06461 80 - -NAME: 7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 541.2443237304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O9 -Ontology: Naphthopyrans -INCHIKEY: IKFXPERBVFYFMS-DPILJLKXSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: 239.5834863 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0125 1000 -61.98702 150 -97.06464 80 - -NAME: Khayanthone -PRECURSORMZ: 569.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O9 -Ontology: Limonoids -INCHIKEY: AKPJXLBXDLSOFY-YCUUMJCDSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 243.1614719 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01245 1000 -61.98698 80 -67.01756 60 -68.99684 130 -71.01248 80 -73.02814 70 -83.01251 120 -87.04382 90 -95.01254 130 -96.99177 70 -99.00742 80 -111.00746 50 -115.91942 70 -335.22266 90 -361.2384 60 -363.25421 70 -375.25385 90 -377.23346 80 -389.23392 50 -403.24857 70 -417.26465 90 -419.2449 280 -419.28064 120 -420.24817 80 -431.24393 80 -471.23941 50 -473.25381 80 -475.26984 110 -497.25452 60 -501.24994 100 -503.26401 70 -561.27032 110 - -NAME: Khayanthone -PRECURSORMZ: 569.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O9 -Ontology: Limonoids -INCHIKEY: AKPJXLBXDLSOFY-YCUUMJCDSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 243.1614719 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 1000 -61.98699 60 -68.99686 100 -71.01247 70 -83.0125 70 -87.0438 60 -95.01252 80 -97.06453 50 -115.91943 70 -335.22256 190 -361.23853 50 -377.23373 50 -419.24411 60 -419.27994 50 - -NAME: Khayanthone -PRECURSORMZ: 569.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O9 -Ontology: Limonoids -INCHIKEY: AKPJXLBXDLSOFY-YCUUMJCDSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 243.1614719 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 1000 -61.98697 60 -67.01756 60 -68.99683 100 -71.01249 50 -97.06454 130 -99.92442 70 -115.91943 70 -307.22772 60 -335.22253 100 - -NAME: Gedunol -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: IYGKIJUHLXBVCF-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C=CC(O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01249 1000 -61.98701 180 -72.99179 110 -83.01254 100 -89.02313 90 -97.06459 70 -99.00748 60 -111.00751 130 -112.01529 50 -115.00243 50 -141.01584 90 -163.11189 110 -255.23297 60 -259.09744 50 -283.26419 110 -307.22794 140 -311.16876 60 -325.18417 60 -365.23315 80 -443.24393 270 -444.2471 70 -459.32706 100 - -NAME: Gedunol -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: IYGKIJUHLXBVCF-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C=CC(O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 1000 -61.98701 180 -72.99178 120 -83.01257 80 -89.02311 80 -96.95883 60 -97.06459 110 -99.92449 60 -111.00755 80 -163.11194 120 -255.23283 50 -259.09753 70 -283.26425 60 -291.23297 50 -307.22781 130 -311.1687 50 -325.18399 50 -443.24371 120 -459.32709 70 - -NAME: Gedunol -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: IYGKIJUHLXBVCF-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C=CC(O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01755 60 -59.01249 1000 -61.98702 210 -72.99178 80 -79.95604 60 -89.02309 60 -96.95883 90 -97.06459 150 -99.92449 120 -153.12741 50 -183.01123 130 - -NAME: 6-HYDROXYANGOLENSIC ACID METHYL ESTER -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-PIBNMVDFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -59.01247 270 -61.98697 120 -72.99175 670 -75.00742 80 -85.06454 100 -87.04381 80 -89.02309 50 -89.04146 170 -95.04888 150 -99.00744 70 -99.04384 60 -109.06455 50 -121.10103 110 -122.03608 100 -123.04392 140 -123.08027 290 -135.08035 50 -137.09604 140 -141.01573 80 -147.08043 190 -149.05969 180 -149.09604 180 -151.07536 140 -163.07544 90 -164.08347 120 -165.09117 1000 -166.09416 100 -175.03917 90 -179.07042 130 -192.07845 130 -193.08627 480 -194.08963 60 -207.06554 150 -211.09689 70 -223.09711 90 -224.1048 410 -225.10823 50 -229.08655 580 -230.08984 90 -231.10252 70 -243.10229 100 -243.17513 60 -271.13376 70 -298.08426 100 -299.09171 70 -311.16763 70 -325.18375 50 -391.19119 70 -407.18597 140 -410.17325 50 -435.18103 80 -471.20212 540 -472.20526 160 - -NAME: 6-HYDROXYANGOLENSIC ACID METHYL ESTER -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-PIBNMVDFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01247 360 -61.98698 140 -71.04887 50 -72.99174 700 -85.06454 160 -87.04378 60 -89.02307 60 -89.04147 160 -95.04891 340 -96.95877 60 -99.00745 70 -99.04385 50 -109.06463 80 -121.06464 100 -121.10106 90 -122.03606 170 -123.04389 130 -123.08031 390 -135.08034 100 -137.09602 290 -147.08037 260 -149.05966 410 -149.09607 140 -151.07538 220 -163.07544 90 -164.08347 90 -165.05479 50 -165.09108 1000 -166.09416 100 -175.03908 200 -179.07039 120 -192.07849 80 -193.08623 230 -207.06555 70 -224.10497 120 -229.08655 370 -230.08984 50 -243.10233 60 -311.16818 60 -325.18414 50 -377.13953 50 - -NAME: 6-HYDROXYANGOLENSIC ACID METHYL ESTER -PRECURSORMZ: 485.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-PIBNMVDFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: 222.7258618 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 61 -55.01756 80 -59.01247 640 -61.98698 300 -67.01757 100 -68.99685 60 -69.03322 90 -71.04887 60 -72.99175 510 -74.98942 80 -79.95602 90 -80.02538 70 -81.03322 100 -83.04887 100 -85.06454 250 -89.02305 80 -89.04144 200 -93.03323 130 -94.04102 70 -95.04889 960 -96.05222 60 -96.95875 140 -99.00746 70 -99.9245 70 -106.04108 60 -107.04893 90 -108.02036 70 -109.02818 80 -109.06462 140 -119.049 60 -119.08534 60 -120.05679 70 -121.02826 60 -121.06465 380 -121.10107 100 -122.03609 350 -123.04393 150 -123.08029 590 -131.04904 60 -133.0647 100 -135.04396 140 -135.08038 140 -136.05186 80 -137.0596 60 -137.09605 530 -145.0648 150 -147.04405 70 -147.08041 310 -149.05968 1000 -149.09613 80 -150.06291 70 -151.07539 370 -159.08049 60 -163.07547 70 -165.05476 150 -165.09113 440 -173.05975 60 -175.03912 430 -183.01125 240 -183.0806 80 -185.09634 60 -229.08672 80 - -NAME: Enoxolone -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -425.34222 60 -469.3317 1000 -470.33545 330 -471.33884 60 - -NAME: Enoxolone -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -425.34229 370 -426.34576 120 -469.33173 1000 -470.33548 330 -471.33875 60 - -NAME: Enoxolone -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -355.26404 1000 -356.2677 250 -409.31085 560 -410.31427 160 -423.32678 90 -425.34256 410 -426.34607 130 -469.33185 140 - -NAME: Entandrophragmin -PRECURSORMZ: 843.344482421875 -PRECURSORTYPE: [M-H]- -FORMULA: C43H56O17 -Ontology: Limonoids -INCHIKEY: BUVRFGBECZFCRL-YDTKTFQDSA-N -SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C -RETENTIONTIME: -CCS: 285.1867121 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.987 70 -71.04889 330 -87.04384 410 -101.05948 770 -115.0388 1000 -116.04213 60 -117.05443 200 -133.04948 190 -215.07079 80 -312.06393 60 -313.07159 230 -323.09247 70 -353.10278 70 -381.13422 70 -391.08252 50 -401.13898 70 -407.11368 120 -417.13434 90 -419.14969 110 -435.1445 60 -445.12918 70 -451.17599 60 -462.1319 120 -463.13895 110 -477.15546 100 -495.16599 180 -496.16943 50 - -NAME: Entandrophragmin -PRECURSORMZ: 843.344482421875 -PRECURSORTYPE: [M-H]- -FORMULA: C43H56O17 -Ontology: Limonoids -INCHIKEY: BUVRFGBECZFCRL-YDTKTFQDSA-N -SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C -RETENTIONTIME: -CCS: 285.1867121 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98699 90 -71.01248 60 -71.04888 580 -87.04385 520 -101.0595 1000 -115.0388 770 -117.05444 200 -133.04944 190 -215.07063 80 -267.06625 60 -313.07138 150 -353.10281 70 -361.1077 70 -379.11874 60 -407.11343 120 - -NAME: Entandrophragmin -PRECURSORMZ: 843.344482421875 -PRECURSORTYPE: [M-H]- -FORMULA: C43H56O17 -Ontology: Limonoids -INCHIKEY: BUVRFGBECZFCRL-YDTKTFQDSA-N -SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C -RETENTIONTIME: -CCS: 285.1867121 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98699 210 -71.01249 190 -71.04887 740 -81.03329 70 -87.04385 760 -101.0595 1000 -109.02823 110 -115.03883 210 -117.05444 80 -133.06483 60 -147.04404 50 -173.05997 60 -267.06622 160 -377.10327 70 - -NAME: Utilin -PRECURSORMZ: 815.3131713867188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: Limonoids -INCHIKEY: HPSILLNWMJOWNM-UJMOMDHXSA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01254 200 -61.98704 460 -71.04894 310 -87.04391 160 -101.05957 690 -103.03885 100 -115.03889 1000 -116.04222 50 -117.05451 280 -122.02357 130 -133.04956 60 -215.07103 150 -251.09261 100 -310.08481 70 -311.0921 60 -313.07193 220 -323.09274 110 -325.10818 70 -353.10324 100 -381.1344 60 -401.13974 70 -407.11389 160 -417.13467 70 -419.15021 160 -435.14487 60 -436.15158 60 -445.12946 50 -451.17627 110 -462.13235 110 -463.13916 150 -477.15582 90 -495.16647 320 -496.16974 90 - -NAME: Utilin -PRECURSORMZ: 815.3131713867188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: Limonoids -INCHIKEY: HPSILLNWMJOWNM-UJMOMDHXSA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01253 360 -61.98705 880 -71.04893 750 -87.04388 280 -101.05956 1000 -103.03888 130 -109.02824 60 -115.03885 920 -117.05456 380 -122.0237 90 -133.04955 50 -215.07091 220 -227.07089 80 -310.08466 110 -313.07211 180 -353.10342 120 -361.10849 60 -377.10312 80 -379.11838 90 -407.11356 240 - -NAME: Utilin -PRECURSORMZ: 815.3131713867188 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: Limonoids -INCHIKEY: HPSILLNWMJOWNM-UJMOMDHXSA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01251 370 -61.98705 1000 -71.01258 50 -71.04893 530 -81.03327 50 -87.04384 180 -101.05959 540 -109.02824 100 -115.03887 150 -117.05446 80 -119.04903 50 -149.05977 60 -377.10327 70 - -NAME: 7-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: MRMHZWKIOFZZID-WNXWNNQMSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(O)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 236.8954842 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 1000 -61.98702 440 -99.0075 60 -217.00262 50 -255.23285 70 -283.26422 110 -311.16867 50 -325.14478 70 -391.24918 80 -415.24896 160 -459.23901 100 - -NAME: 7-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: MRMHZWKIOFZZID-WNXWNNQMSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(O)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 236.8954842 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01249 1000 -61.98702 430 -97.06461 60 -271.13397 60 -283.26407 70 -325.14447 70 - -NAME: 7-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: MRMHZWKIOFZZID-WNXWNNQMSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(O)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 236.8954842 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01249 1000 -61.98703 500 -97.06461 70 -99.92452 70 -183.01137 110 - -NAME: Dihydroxy (3Alpha,12Alpha)Pregnan-20-One -PRECURSORMZ: 333.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O3 -Ontology: -INCHIKEY: QIVOTMOKECOCJC-OKUZHXNBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 189.0677236 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 120 -61.98701 50 -74.98945 70 -91.02078 450 -183.01128 120 -255.23296 110 -311.16885 910 -312.17212 180 -325.18439 1000 -326.18771 200 -335.22293 50 -339.19998 550 -340.20319 120 - -NAME: Dihydroxy (3Alpha,12Alpha)Pregnan-20-One -PRECURSORMZ: 333.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O3 -Ontology: -INCHIKEY: QIVOTMOKECOCJC-OKUZHXNBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 189.0677236 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 140 -61.987 60 -74.98945 180 -91.02081 420 -93.00005 60 -96.95884 100 -183.01135 1000 -184.01883 90 -197.02707 60 -255.2328 80 -311.16855 640 -312.17197 130 -325.18408 820 -326.18747 170 -339.19968 520 -340.20322 110 - -NAME: Dihydroxy (3Alpha,12Alpha)Pregnan-20-One -PRECURSORMZ: 333.2434997558594 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O3 -Ontology: -INCHIKEY: QIVOTMOKECOCJC-OKUZHXNBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 189.0677236 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.98946 130 -91.02081 60 -93.00006 60 -119.04902 50 -183.01138 1000 -184.01396 70 -197.0271 60 - -NAME: 1,2Alpha-Epoxydeacetoxydihydrogedunin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Limonoids -INCHIKEY: UIUKQADPLSFRBN-NIJWRPTQSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C6OC6C(=O)C(C)(C)C5CC(O)C4(C)C73OC17 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01249 290 -61.98701 1000 -67.01761 130 -68.99686 50 -71.01254 60 -72.99178 90 -83.04894 70 -96.9588 60 -97.06461 110 -99.00748 90 -111.04391 100 -151.07538 50 -175.07565 70 -177.09129 60 -217.00256 100 -242.17583 80 -248.07982 60 -255.23271 90 -283.26413 140 -297.15125 130 -311.16843 200 -323.12869 80 -325.18387 90 -339.19934 130 -341.13925 80 -387.21765 250 -388.22113 60 -453.19177 60 -455.20752 300 -456.21091 80 - -NAME: 1,2Alpha-Epoxydeacetoxydihydrogedunin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Limonoids -INCHIKEY: UIUKQADPLSFRBN-NIJWRPTQSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C6OC6C(=O)C(C)(C)C5CC(O)C4(C)C73OC17 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 320 -61.98702 1000 -67.01761 130 -68.99687 60 -71.01254 60 -72.99178 80 -83.04894 90 -96.95882 160 -97.06461 120 -99.00749 80 -111.04393 90 -121.0647 60 -151.07544 70 -175.07553 50 -283.2641 80 -297.15204 90 -311.16873 170 -325.18427 80 -339.19937 100 -385.20218 50 -387.21762 100 -455.20749 150 - -NAME: 1,2Alpha-Epoxydeacetoxydihydrogedunin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Limonoids -INCHIKEY: UIUKQADPLSFRBN-NIJWRPTQSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C6OC6C(=O)C(C)(C)C5CC(O)C4(C)C73OC17 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 310 -61.98702 1000 -67.01761 110 -71.01251 50 -72.99177 50 -79.95606 110 -83.04894 80 -96.95882 180 -97.06461 80 -111.04393 50 -121.06469 80 -151.07545 70 -183.01135 370 -184.00093 50 - -NAME: 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: BBSPXZBAZKHYLF-HUBYRZTESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.04893 120 -97.06465 120 -175.07567 70 -203.07085 50 -313.14481 90 -323.12888 320 -324.13232 70 -395.18652 70 -457.22308 1000 -458.22662 290 -459.22934 50 - -NAME: 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: BBSPXZBAZKHYLF-HUBYRZTESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 54 -59.01252 140 -71.01256 140 -71.04893 940 -95.01265 110 -95.04899 60 -97.06464 830 -109.0647 50 -111.08037 70 -121.06473 110 -123.04404 50 -135.08046 70 -147.08055 240 -151.00269 150 -159.08063 150 -175.07562 290 -191.07066 70 -199.1122 60 -201.12782 60 -203.07088 160 -217.12296 100 -219.06578 70 -227.10753 70 -245.11832 60 -247.17035 170 -251.14429 100 -259.09802 70 -269.15497 60 -271.17065 90 -275.16547 50 -279.13916 70 -281.11826 90 -289.18103 110 -295.13419 160 -297.14978 50 -309.1134 100 -311.12952 90 -313.14478 590 -314.14847 130 -315.19696 80 -317.17581 60 -323.12915 1000 -323.16299 190 -324.13254 220 -325.18137 60 -341.1398 70 -343.19177 60 -353.17612 150 -367.19147 60 -385.20197 60 -395.18668 110 -409.16592 110 -429.22876 60 -457.22366 500 -458.22717 140 - -NAME: 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: BBSPXZBAZKHYLF-HUBYRZTESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01252 210 -67.01762 230 -69.03329 70 -71.01257 150 -71.04893 1000 -83.04897 110 -95.01263 200 -95.049 160 -97.06464 940 -107.04906 90 -109.0647 70 -119.08546 50 -121.06473 220 -132.05698 70 -133.0649 110 -135.08043 150 -145.06488 60 -147.08055 280 -157.06499 60 -159.08067 130 -185.09644 80 -199.11226 70 -217.12292 90 -309.11349 60 -313.14478 180 -323.12921 80 - -NAME: 1,7-Dideacetoxy-1,7-Dioxo-3-Deacetylkhivorin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Naphthopyrans -INCHIKEY: BSZLLSHGSWKZRE-IYLQSFRJSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C(=O)CC(O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 116 -59.01249 210 -61.98702 330 -67.0176 70 -69.03324 120 -71.01254 60 -71.04891 150 -72.99177 50 -81.03326 80 -83.04892 100 -93.03331 60 -95.01253 100 -95.04894 160 -97.02819 50 -97.0646 960 -98.06796 60 -107.04897 270 -109.06461 140 -111.04389 70 -121.06469 240 -133.06467 60 -135.04408 90 -135.08044 140 -136.05188 60 -137.05971 160 -147.04407 60 -147.08046 210 -149.05983 70 -149.09613 230 -159.0806 100 -161.05994 70 -161.09624 100 -163.07568 60 -163.11189 1000 -164.11525 120 -171.08066 60 -173.05986 50 -173.09634 80 -175.07559 220 -175.11195 110 -177.09129 180 -185.09644 60 -187.07574 90 -187.11208 60 -189.09138 100 -189.12781 120 -191.03423 80 -199.07574 60 -199.11223 80 -201.09152 100 -201.12787 290 -203.07069 120 -203.10719 50 -205.08638 80 -213.09154 70 -215.10721 70 -217.00246 60 -217.12288 290 -225.12785 60 -227.10738 90 -229.08676 70 -229.12303 80 -239.10748 70 -243.10242 110 -243.13879 100 -245.11809 70 -251.14388 80 -253.12321 260 -254.12756 50 -255.10255 60 -255.13928 80 -257.11819 190 -257.1543 70 -269.11887 60 -269.15466 160 -271.13397 120 -279.13901 160 -280.1445 60 -281.11804 70 -295.13379 100 -295.17017 130 -297.1496 430 -297.18539 100 -298.15366 100 -305.15457 90 -311.16833 150 -313.14502 120 -313.18073 180 -321.18542 50 -323.12866 640 -323.16266 110 -324.13205 140 -325.18359 100 -337.18097 80 -339.19824 180 -341.13913 300 -342.14267 60 -345.1496 50 -347.20132 60 -349.18079 50 -370.1781 50 -375.16046 50 -375.19614 160 -377.17548 90 -383.18655 60 -385.2016 50 -391.19138 140 -393.20697 340 -394.21014 90 -395.18616 50 -419.18637 240 -420.18951 70 -437.19681 310 -438.20035 90 -453.19156 90 -457.22299 640 -458.22647 180 - -NAME: 1,7-Dideacetoxy-1,7-Dioxo-3-Deacetylkhivorin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Naphthopyrans -INCHIKEY: BSZLLSHGSWKZRE-IYLQSFRJSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C(=O)CC(O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 76 -59.01249 290 -61.98701 440 -67.0176 140 -69.03321 180 -71.01254 60 -71.0489 240 -81.03326 200 -83.04892 140 -93.03327 110 -95.01254 110 -95.0489 250 -96.95877 90 -97.06459 1000 -107.04895 490 -109.06461 160 -111.04392 80 -119.04901 60 -121.06467 460 -122.03616 50 -123.04397 70 -133.06483 120 -135.04402 130 -135.08038 230 -136.05191 70 -137.05971 170 -145.06499 90 -147.04408 160 -147.08046 340 -148.08842 80 -149.05988 70 -149.09625 220 -159.0806 150 -161.05986 100 -161.09616 140 -163.07553 80 -163.11182 590 -171.08061 90 -173.05986 70 -173.09636 110 -175.07549 220 -175.11208 150 -177.09123 130 -185.09642 80 -187.07574 100 -187.11208 60 -189.09135 80 -189.12767 210 -199.07579 70 -199.11214 130 -201.09135 130 -201.12779 220 -203.07063 70 -213.09142 50 -214.56718 60 -215.10701 70 -217.12289 220 -225.12793 70 -227.10741 120 -239.10735 50 -243.10236 110 -251.14381 60 -253.12331 160 -257.11832 90 -269.15475 90 -271.13388 60 -279.13879 100 -281.11816 80 -295.13394 50 -297.15002 220 -311.16888 170 -313.14471 120 -323.12897 370 -323.16489 50 -324.13229 80 -325.18378 90 -339.19873 130 - -NAME: 1,7-Dideacetoxy-1,7-Dioxo-3-Deacetylkhivorin -PRECURSORMZ: 455.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O7 -Ontology: Naphthopyrans -INCHIKEY: BSZLLSHGSWKZRE-IYLQSFRJSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C(=O)CC(O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 58 -55.01758 140 -57.03323 50 -59.0125 440 -61.98701 850 -67.0176 350 -68.99685 60 -69.03322 280 -71.04889 230 -79.05403 200 -79.95609 160 -81.03326 580 -83.04893 210 -93.03329 140 -95.0125 70 -95.04888 370 -96.9588 250 -97.06459 1000 -107.04896 860 -109.06461 140 -119.04903 160 -121.02823 130 -121.06468 920 -122.03622 80 -129.06981 50 -133.06479 180 -135.04402 240 -135.08043 240 -137.05975 60 -145.06491 210 -147.04407 300 -147.08046 430 -149.0963 110 -157.06488 140 -159.08061 180 -161.05994 100 -161.0963 160 -163.11188 60 -171.08069 180 -173.05992 120 -173.09624 130 -175.07552 90 -183.01129 690 -183.08081 70 -184.00085 60 -185.05992 110 -185.09639 140 -187.07561 140 -189.12776 130 -197.09637 70 -199.07584 90 -199.11211 70 -201.09138 70 -209.09634 60 -211.07564 60 -213.05525 60 -227.1073 80 -237.09172 60 -249.0918 70 - -NAME: Epiafzelechin Trimethyl Ether -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NMLBREXWQRPOJH-CRAIPNDOSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 196.4011456 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 170 -61.98698 60 -91.02077 310 -96.9588 90 -183.01111 80 -255.23277 150 -267.02988 200 -281.0455 50 -282.05319 500 -283.05692 90 -293.17935 80 -297.07678 260 -297.1528 300 -298.15613 50 -311.16858 1000 -312.17206 190 -325.18411 990 -326.18744 200 -339.19983 530 -340.20319 60 - -NAME: Epiafzelechin Trimethyl Ether -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NMLBREXWQRPOJH-CRAIPNDOSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 196.4011456 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 260 -61.98705 80 -74.9895 90 -79.95604 50 -91.02077 300 -96.95882 280 -183.01123 940 -184.019 100 -239.03462 290 -251.03487 90 -255.2328 130 -267.02997 300 -281.04556 110 -282.05328 350 -283.05704 60 -297.15286 220 -311.16873 890 -312.17206 180 -325.18427 1000 -326.18768 210 -339.19998 590 -340.203 60 - -NAME: Epiafzelechin Trimethyl Ether -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NMLBREXWQRPOJH-CRAIPNDOSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: 196.4011456 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 60 -74.98943 70 -96.95882 100 -183.01123 1000 -184.01489 60 -197.02704 50 -239.03471 160 - -NAME: 3-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: PDKGFQJSCXMICA-GBOCIRNBSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: 233.2684842 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01245 1000 -61.98697 70 -71.01249 70 -97.06454 60 -385.23837 90 - -NAME: 3-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: PDKGFQJSCXMICA-GBOCIRNBSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: 233.2684842 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 1000 -61.98697 70 -71.01248 60 -97.06454 90 - -NAME: 3-Deacetylkhivorin -PRECURSORMZ: 543.2599487304688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: PDKGFQJSCXMICA-GBOCIRNBSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: 233.2684842 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 1000 -61.98697 90 -97.06454 90 - -NAME: Cholic Acid, Methyl Ester -PRECURSORMZ: 421.2959289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O5 -Ontology: -INCHIKEY: DLYVTEULDNMQAR-WRELVWFXSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.6506603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01249 440 -61.98702 670 -80.96387 140 -89.02312 60 -255.23294 160 -311.16885 130 -312.17212 90 -325.18439 1000 -326.18777 200 -339.19998 610 -340.20319 130 -353.24869 330 -354.25201 90 -359.29559 200 -360.29913 50 -371.25928 310 -372.26251 80 -389.26978 290 -390.27335 80 -407.28043 800 -408.28387 210 -417.21075 120 - -NAME: Cholic Acid, Methyl Ester -PRECURSORMZ: 421.2959289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O5 -Ontology: -INCHIKEY: DLYVTEULDNMQAR-WRELVWFXSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.6506603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01249 560 -61.98701 840 -69.03324 110 -79.95607 50 -80.96389 160 -89.02311 70 -95.04895 70 -96.95883 160 -183.01131 240 -255.23299 120 -289.05405 70 -311.16888 130 -312.17218 80 -325.18439 1000 -326.18777 210 -339.19995 630 -340.20325 130 -343.26431 90 -351.23361 50 -353.24863 380 -354.25186 100 -359.29553 250 -360.29892 60 -371.25928 180 -389.26971 80 -407.28043 400 -408.28387 110 -417.21072 70 - -NAME: Cholic Acid, Methyl Ester -PRECURSORMZ: 421.2959289550781 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O5 -Ontology: -INCHIKEY: DLYVTEULDNMQAR-WRELVWFXSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.6506603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 270 -61.98702 470 -69.03326 100 -79.95602 80 -80.96387 70 -95.04897 60 -96.95885 110 -183.01129 1000 -184.01482 80 -185.00734 50 -197.02715 50 -289.05405 100 -325.18417 60 - -NAME: CHENODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.2854 1000 -392.28882 270 - -NAME: CHENODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.2854 1000 -392.28885 270 - -NAME: CHENODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98702 50 -373.27502 120 -391.28528 1000 -392.28894 250 - -NAME: Alpha-Dihydrogedunol -PRECURSORMZ: 485.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Limonoids -INCHIKEY: IVHWWYNBMIROCV-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01249 1000 -61.98702 490 -67.0176 90 -71.01253 90 -72.99178 260 -97.06461 60 -99.00748 120 -141.01584 60 -153.05469 90 -217.00247 60 -283.11035 70 -307.22784 110 -311.16873 90 -319.22766 60 -325.18423 100 -359.22266 90 -373.23846 50 -375.25385 320 -376.25742 80 -399.25418 60 -415.24915 150 -417.26468 70 -447.27536 100 -491.30136 80 - -NAME: Alpha-Dihydrogedunol -PRECURSORMZ: 485.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Limonoids -INCHIKEY: IVHWWYNBMIROCV-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 1000 -61.98701 470 -67.0176 60 -71.01253 80 -72.99178 220 -96.95881 90 -97.0646 100 -99.00747 90 -153.05472 50 -283.11032 70 -307.22778 70 -311.1687 80 -325.18436 80 -359.22278 70 -373.23853 60 -375.25385 230 -376.25754 60 - -NAME: Alpha-Dihydrogedunol -PRECURSORMZ: 485.2544555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Limonoids -INCHIKEY: IVHWWYNBMIROCV-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 1000 -61.98702 550 -71.01253 70 -72.99178 130 -79.95606 110 -96.95882 110 -97.06461 130 -99.92452 70 -138.03108 60 -183.01137 220 -373.23831 80 - -NAME: TRIDESACETOXYKHIVORIN -PRECURSORMZ: 459.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O7 -Ontology: Limonoids -INCHIKEY: MGQUMSFBIYXTTE-FIYJXLSPSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C(O)CC(O)C(C)(C)C5CC(O)C4(C)C63OC16 -RETENTIONTIME: -CCS: 210.8858431 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01248 140 -61.98699 240 -71.04888 130 -87.04379 270 -97.06459 460 -111.00751 100 -111.04389 120 -113.05951 80 -167.1067 70 -201.12776 70 -203.14354 110 -217.00252 70 -225.00717 80 -247.13368 70 -271.13397 900 -272.13724 160 -297.15164 60 -299.12891 100 -299.16504 210 -307.13391 130 -311.16855 120 -325.14435 1000 -325.18228 70 -326.14777 220 -335.22275 160 -363.21774 70 -381.22821 190 -415.24884 140 -441.22729 50 - -NAME: TRIDESACETOXYKHIVORIN -PRECURSORMZ: 459.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O7 -Ontology: Limonoids -INCHIKEY: MGQUMSFBIYXTTE-FIYJXLSPSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C(O)CC(O)C(C)(C)C5CC(O)C4(C)C63OC16 -RETENTIONTIME: -CCS: 210.8858431 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.0332 50 -58.00464 60 -59.01249 270 -61.987 440 -67.01759 70 -71.04888 210 -83.0489 60 -87.04381 230 -97.0646 760 -111.00751 110 -111.04389 180 -113.05952 80 -165.09111 70 -175.11194 120 -201.12781 60 -203.14354 110 -225.00719 80 -269.11832 80 -271.13403 1000 -272.1373 180 -297.15158 90 -299.12888 80 -299.16513 80 -307.13391 150 -307.22794 150 -311.16861 170 -319.22784 90 -325.14441 720 -325.18195 100 -326.14786 160 -335.22281 160 -339.1998 50 -381.22821 150 - -NAME: TRIDESACETOXYKHIVORIN -PRECURSORMZ: 459.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H36O7 -Ontology: Limonoids -INCHIKEY: MGQUMSFBIYXTTE-FIYJXLSPSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C(O)CC(O)C(C)(C)C5CC(O)C4(C)C63OC16 -RETENTIONTIME: -CCS: 210.8858431 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -57.03321 80 -58.00466 90 -59.01248 500 -61.98698 830 -67.01759 270 -69.03322 60 -71.04889 230 -74.98943 70 -83.0489 150 -87.04382 80 -95.04893 100 -96.95875 70 -97.06458 1000 -98.06791 60 -111.04388 150 -121.06467 60 -149.09608 70 -157.10129 110 -173.09628 110 -175.11186 330 -183.01129 480 -185.09634 60 -201.12779 50 -203.10707 50 -208.97562 160 -271.13397 190 -307.22775 80 -311.16852 70 - -NAME: Chol-11-Enic Acid -PRECURSORMZ: 371.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O3 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: KGXLWYQCBAUILI-NBHKXLOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.27475 1000 -374.27798 270 - -NAME: Chol-11-Enic Acid -PRECURSORMZ: 371.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O3 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: KGXLWYQCBAUILI-NBHKXLOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.27478 1000 -374.27802 270 - -NAME: Chol-11-Enic Acid -PRECURSORMZ: 371.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O3 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: KGXLWYQCBAUILI-NBHKXLOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 200 -61.98703 300 -79.95609 100 -96.95886 240 -183.01126 640 -311.16885 100 -373.27481 1000 -374.27792 270 - -NAME: Epoxygedunin -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Limonoids -INCHIKEY: AZGNIKZHFDJEPU-FJONONFLSA-N -SMILES: O=C(OC1CC2C(C(=O)C3OC3C2(C)C4CCC5(C)C(OC(=O)C6OC65C14C)C7=COC=C7)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.0125 1000 -61.98703 370 -67.0176 90 -68.99688 80 -71.01254 150 -72.99181 100 -83.01254 90 -83.04895 70 -85.02821 80 -89.02312 60 -97.02823 80 -97.06461 90 -99.00748 220 -111.04392 90 -125.05968 80 -141.01584 60 -151.07552 90 -177.09122 190 -195.10201 80 -217.00255 60 -221.08495 80 -255.233 140 -283.26407 70 -311.16873 80 -319.1915 110 -325.18442 90 -331.19171 160 -339.1994 60 -369.20721 50 -371.18637 170 -371.22269 70 -385.20242 100 -387.21799 700 -388.22119 180 -397.20218 70 -413.23157 50 -415.21313 60 -427.21255 310 -428.21606 80 -457.22363 70 -497.21835 270 -498.22153 80 - -NAME: Epoxygedunin -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Limonoids -INCHIKEY: AZGNIKZHFDJEPU-FJONONFLSA-N -SMILES: O=C(OC1CC2C(C(=O)C3OC3C2(C)C4CCC5(C)C(OC(=O)C6OC65C14C)C7=COC=C7)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.0125 1000 -61.98703 340 -67.01759 70 -68.99686 70 -71.01254 130 -72.99179 80 -79.95606 60 -83.01256 70 -83.04897 80 -85.02821 70 -89.02316 50 -96.95886 70 -97.0282 60 -97.06463 130 -99.00748 130 -111.04393 100 -125.05964 80 -149.09616 50 -151.07545 70 -177.09126 150 -255.23289 110 -311.16873 60 -325.18408 70 -331.19183 80 -371.18655 100 -385.20242 150 -387.21793 390 -388.22125 100 -427.21198 70 -497.21826 80 - -NAME: Epoxygedunin -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Limonoids -INCHIKEY: AZGNIKZHFDJEPU-FJONONFLSA-N -SMILES: O=C(OC1CC2C(C(=O)C3OC3C2(C)C4CCC5(C)C(OC(=O)C6OC65C14C)C7=COC=C7)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0125 1000 -61.98703 400 -67.01761 60 -68.99688 80 -71.01255 110 -72.99183 50 -79.95607 140 -83.04896 90 -85.06461 90 -96.95883 90 -97.06461 110 -99.00752 60 -99.92454 60 -109.06472 60 -111.044 80 -183.0114 180 -385.20212 70 - -NAME: Isotectorigenin, 7-Methyl Ether -PRECURSORMZ: 327.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: WVKDAMAQNQRJFP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 194.9172931 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01248 190 -61.98701 150 -74.98945 70 -91.02077 540 -183.01126 100 -255.23291 170 -283.02484 140 -297.04037 170 -298.04822 460 -299.05188 80 -311.16882 950 -312.17209 180 -325.18436 1000 -326.18765 210 -339.19995 580 -340.20316 130 - -NAME: Isotectorigenin, 7-Methyl Ether -PRECURSORMZ: 327.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: WVKDAMAQNQRJFP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 194.9172931 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01252 230 -61.98702 170 -74.98945 200 -91.02075 540 -93.00005 80 -96.95878 140 -183.01123 1000 -184.01949 100 -197.02716 50 -211.03973 60 -239.03464 90 -255.02974 110 -255.23279 140 -269.04559 110 -283.02466 320 -284.0282 60 -297.04031 160 -298.04788 200 -311.16849 770 -312.17197 150 -325.18402 940 -326.18735 190 -339.19968 630 -340.20309 130 - -NAME: Isotectorigenin, 7-Methyl Ether -PRECURSORMZ: 327.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: WVKDAMAQNQRJFP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 194.9172931 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 70 -61.98702 60 -74.98943 140 -91.02076 70 -93.00005 50 -96.95883 60 -183.01126 1000 -184.01382 60 -197.0271 50 - -NAME: RETUSIN 7-METHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylisoflavones -INCHIKEY: RRCYPDDIDYVEIW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(OC)=CC=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -267.02994 190 -282.05325 1000 -283.05652 170 - -NAME: RETUSIN 7-METHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylisoflavones -INCHIKEY: RRCYPDDIDYVEIW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(OC)=CC=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -211.03944 50 -239.03453 370 -240.03799 60 -267.02966 980 -268.03308 160 -282.05301 1000 -283.05652 180 - -NAME: RETUSIN 7-METHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylisoflavones -INCHIKEY: RRCYPDDIDYVEIW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(OC)=CC=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -117.0333 80 -132.02046 50 -155.04915 110 -167.04916 110 -183.01132 50 -183.04434 230 -195.04428 290 -210.03156 50 -211.03947 500 -212.04282 70 -223.03957 160 -239.03468 1000 -240.03804 150 -267.02997 530 -268.03329 90 -282.05334 50 - -NAME: Alpha-Hydroxydeoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: -INCHIKEY: DGABKXLVXPYZII-FKEALSDISA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.28537 1000 -392.28879 270 - -NAME: Alpha-Hydroxydeoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: -INCHIKEY: DGABKXLVXPYZII-FKEALSDISA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.2854 1000 -392.28882 270 - -NAME: Alpha-Hydroxydeoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: -INCHIKEY: DGABKXLVXPYZII-FKEALSDISA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01253 80 -220.84273 60 -391.28568 1000 -392.28873 270 - -NAME: 5Alpha-Cholestan-3Beta-Ol-6-One -PRECURSORMZ: 401.3424987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O2 -Ontology: -INCHIKEY: JQMQKOQOLPGBBE-JJMJUPCVSA-N -SMILES: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 -RETENTIONTIME: -CCS: 211.4422117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 280 -61.98701 820 -80.96389 60 -96.95879 50 -141.01584 80 -297.15305 250 -311.16885 870 -312.17197 170 -325.18436 1000 -326.18768 200 -339.19989 530 -340.20331 110 -417.21085 100 - -NAME: 5Alpha-Cholestan-3Beta-Ol-6-One -PRECURSORMZ: 401.3424987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O2 -Ontology: -INCHIKEY: JQMQKOQOLPGBBE-JJMJUPCVSA-N -SMILES: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 -RETENTIONTIME: -CCS: 211.4422117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 390 -61.98701 940 -79.95607 50 -80.96388 70 -96.95879 140 -183.01135 270 -297.1528 230 -311.16855 840 -312.17194 160 -325.18405 1000 -326.18738 200 -339.19962 560 -340.20331 110 -417.21078 70 - -NAME: 5Alpha-Cholestan-3Beta-Ol-6-One -PRECURSORMZ: 401.3424987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O2 -Ontology: -INCHIKEY: JQMQKOQOLPGBBE-JJMJUPCVSA-N -SMILES: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 -RETENTIONTIME: -CCS: 211.4422117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 150 -61.98701 420 -79.95604 60 -96.95882 70 -183.01129 1000 -184.01456 60 -289.05402 60 -325.18442 60 - -NAME: 3-Deoxy-3Beta-Hydroxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-JQFPPNBKSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98706 1000 -115.91958 70 -133.99066 50 -146.96504 90 -171.9828 70 -217.00259 60 -248.07996 70 -297.1532 220 -311.16895 690 -312.17212 130 -325.18445 520 -326.18777 100 -339.19989 70 - -NAME: 3-Deoxy-3Beta-Hydroxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-JQFPPNBKSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01252 80 -61.98705 1000 -115.91955 80 -171.98268 70 -183.01135 170 -184.00117 50 -297.15317 230 -311.16898 760 -312.17233 140 -325.18454 590 -326.18787 120 -339.20016 80 - -NAME: 3-Deoxy-3Beta-Hydroxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-JQFPPNBKSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01252 60 -61.98705 720 -79.95608 80 -115.91956 60 -183.01135 1000 -184.01527 60 -311.16901 110 -325.1846 80 - -NAME: Epitestosterone -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: MUMGGOZAMZWBJJ-KZYORJDKSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 178.5097089 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -61.98699 80 -283.26404 480 -284.26749 90 -297.15286 310 -298.15622 60 -311.16861 1000 -312.17194 110 - -NAME: Epitestosterone -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: MUMGGOZAMZWBJJ-KZYORJDKSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 178.5097089 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 60 -61.98701 100 -96.95882 110 -183.01129 260 -283.26404 160 -297.15274 270 -298.15598 50 -311.16849 1000 -312.17191 110 - -NAME: Epitestosterone -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: MUMGGOZAMZWBJJ-KZYORJDKSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: 178.5097089 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.987 70 -96.95879 100 -183.01128 1000 -184.01895 60 -311.16876 110 - -NAME: 3Alpha-Hydroxy-3-Deoxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-UOICJKMOSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01249 590 -61.98698 1000 -68.99686 50 -71.04889 60 -78.98459 50 -83.0489 50 -96.95879 70 -99.92446 90 -115.91945 440 -116.92729 280 -125.09597 60 -130.94301 210 -186.1127 60 -187.09673 70 -217.00244 240 -225.00713 120 -242.17595 50 -271.13412 70 -283.26428 390 -284.2677 80 -297.15283 150 -311.16879 530 -312.17212 100 -323.12894 70 -325.18433 340 -326.18781 70 -339.19992 80 -391.28528 80 - -NAME: 3Alpha-Hydroxy-3-Deoxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-UOICJKMOSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01248 680 -61.98698 1000 -71.04887 50 -79.95602 60 -83.0489 50 -96.95879 160 -99.92447 140 -115.91944 570 -116.92004 70 -116.92728 280 -125.09595 90 -130.94298 90 -174.99156 80 -183.01126 110 -208.97577 60 -217.00244 90 -225.00711 80 -283.26428 180 -297.15283 120 -311.16876 450 -312.172 90 -325.1843 300 -326.18768 60 -339.19992 70 -391.28534 60 - -NAME: 3Alpha-Hydroxy-3-Deoxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-UOICJKMOSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: 224.2384853 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 640 -61.98698 1000 -63.96108 70 -79.95602 160 -93.00003 60 -95.04892 50 -96.95879 200 -99.92447 280 -115.91943 640 -116.91999 80 -116.92725 270 -183.01125 940 -184.01495 50 -208.97578 90 -311.16876 80 -325.18436 60 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: Long-chain fatty acids -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -285.20724 100 -303.21768 1000 -304.22113 120 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: Long-chain fatty acids -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -99.08028 60 -127.11163 130 -129.09094 100 -143.10664 60 -155.10669 50 -171.10176 110 -183.01122 60 -201.11249 70 -267.19675 90 -285.20728 320 -286.21072 60 -301.202 220 -303.2178 1000 -311.16891 80 -325.18433 80 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: Long-chain fatty acids -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -58.00465 60 -97.06459 70 -99.08029 580 -109.06465 70 -111.08033 50 -125.096 160 -127.11166 450 -129.091 210 -143.10661 80 -155.10672 60 -171.10172 250 -183.01129 1000 - -NAME: Hesperidin -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -286.04831 100 -301.07181 1000 -302.07523 180 - -NAME: Hesperidin -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -125.02328 180 -134.03619 100 -149.0598 60 -151.00269 310 -164.01053 470 -174.03137 140 -196.00066 70 -199.03949 140 -201.01874 130 -215.03455 70 -241.05045 60 -242.05832 300 -257.08197 160 -258.05341 110 -283.06104 70 -285.07687 80 -286.04828 410 -287.05164 60 -301.07187 1000 -302.07526 170 - -NAME: Hesperidin -PRECURSORMZ: 609.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -61.987 70 -65.00194 280 -80.02539 60 -83.01253 210 -107.01261 470 -108.02042 430 -124.01543 60 -125.02326 110 -134.03621 590 -135.04414 170 -136.01549 520 -151.00267 950 -158.03632 110 -164.01051 1000 -165.01381 70 -174.03134 200 -177.01843 60 -183.01132 60 -196.00067 160 -199.0394 210 -200.04773 100 -201.01875 210 -213.05507 70 -214.063 80 -215.03458 80 -241.05022 120 -242.05835 140 -285.04056 140 - -NAME: Isopeonol -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: XPHIPEXPAGCEBM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1OC)C -RETENTIONTIME: -CCS: 140.3199379 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -122.03612 150 -150.03111 1000 -151.03429 80 -165.05476 870 -166.05814 90 - -NAME: Isopeonol -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: XPHIPEXPAGCEBM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1OC)C -RETENTIONTIME: -CCS: 140.3199379 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.0361 400 -150.03117 1000 -151.03438 90 -165.05481 320 - -NAME: Isopeonol -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: XPHIPEXPAGCEBM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1OC)C -RETENTIONTIME: -CCS: 140.3199379 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -91.01763 60 -122.0361 1000 -123.03947 70 -135.00764 170 -149.02332 50 -150.03117 490 - -NAME: Roccellic Acid -PRECURSORMZ: 299.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O4 -Ontology: Long-chain fatty acids -INCHIKEY: CADNMISJDLVPCK-LSDHHAIUSA-N -SMILES: O=C(O)C(C)C(C(=O)O)CCCCCCCCCCCC -RETENTIONTIME: -CCS: 200.3770091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.23279 1000 -256.23621 180 -281.21225 60 -299.22278 260 -300.22617 50 - -NAME: Roccellic Acid -PRECURSORMZ: 299.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O4 -Ontology: Long-chain fatty acids -INCHIKEY: CADNMISJDLVPCK-LSDHHAIUSA-N -SMILES: O=C(O)C(C)C(C(=O)O)CCCCCCCCCCCC -RETENTIONTIME: -CCS: 200.3770091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -237.22209 80 -255.23286 1000 -256.2363 180 - -NAME: Roccellic Acid -PRECURSORMZ: 299.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H32O4 -Ontology: Long-chain fatty acids -INCHIKEY: CADNMISJDLVPCK-LSDHHAIUSA-N -SMILES: O=C(O)C(C)C(C(=O)O)CCCCCCCCCCCC -RETENTIONTIME: -CCS: 200.3770091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -74.98942 100 -83.04892 490 -111.00751 310 -112.01532 220 -183.01144 260 -220.5372 80 -220.55577 80 -220.56863 50 -220.57137 50 -220.58932 70 -237.222 90 -255.23264 1000 - -NAME: Derrustone -PRECURSORMZ: 325.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: IMPPSJRGMZYGJW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC)=C21)C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 192.0951506 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98703 70 -74.98946 50 -91.02077 360 -183.01132 90 -311.16888 960 -312.17209 180 -325.18445 1000 -326.18784 200 -339.20004 580 -340.20328 130 - -NAME: Derrustone -PRECURSORMZ: 325.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: IMPPSJRGMZYGJW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC)=C21)C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 192.0951506 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98704 100 -74.98944 140 -91.02082 370 -93.00006 50 -183.01131 1000 -184.01898 120 -311.16861 830 -312.17206 150 -325.18414 980 -326.1875 210 -339.19986 650 -340.20312 140 - -NAME: Derrustone -PRECURSORMZ: 325.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: IMPPSJRGMZYGJW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC)=C21)C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 192.0951506 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -74.98945 80 -183.01132 1000 -184.01494 60 - -NAME: Methyl Deoxycholate -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: -INCHIKEY: ZHUOOEGSSFNTNP-HWAYZWBCSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.2241205 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01249 500 -61.98702 570 -80.96387 100 -89.02311 60 -96.95885 90 -141.01575 80 -163.03908 60 -217.00266 80 -255.23279 80 -297.15283 140 -311.16858 920 -312.17206 180 -325.18411 1000 -326.18747 210 -339.1998 540 -340.20316 110 -355.26431 140 -373.27481 50 -391.28552 190 -392.289 50 -397.22607 70 -417.21045 100 - -NAME: Methyl Deoxycholate -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: -INCHIKEY: ZHUOOEGSSFNTNP-HWAYZWBCSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.2241205 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 660 -61.98702 710 -79.95603 70 -80.96387 120 -89.0231 70 -96.95884 300 -119.049 80 -183.01128 280 -255.23274 70 -297.15277 120 -311.16852 880 -312.172 170 -325.18405 1000 -326.18741 210 -339.19971 560 -340.20322 120 -355.26422 150 -391.28555 90 -417.21042 70 - -NAME: Methyl Deoxycholate -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: -INCHIKEY: ZHUOOEGSSFNTNP-HWAYZWBCSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 206.2241205 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 260 -61.98702 310 -79.95602 90 -96.95885 160 -119.049 50 -183.01129 1000 -184.01488 60 -197.02711 50 -289.05399 60 -325.18405 60 - -NAME: Khivorin -PRECURSORMZ: 585.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O10 -Ontology: Limonoids -INCHIKEY: ODLCLZLDYDHRGT-NEGPAABLSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 244.0866788 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01246 1000 -61.98698 850 -99.92446 70 -100.93228 60 -115.91943 510 -116.91977 60 -116.92719 100 -125.09597 60 -128.03413 90 -130.94299 170 -173.96167 50 -186.11272 60 -201.9568 60 -217.00241 150 -223.02791 60 -232.97501 60 -255.2328 90 -283.26419 130 -297.15286 80 -311.16876 270 -312.17191 50 -325.18433 330 -326.18765 70 -339.19983 210 -569.43683 60 - -NAME: Khivorin -PRECURSORMZ: 585.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O10 -Ontology: Limonoids -INCHIKEY: ODLCLZLDYDHRGT-NEGPAABLSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 244.0866788 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 1000 -61.98698 850 -96.95878 90 -99.92451 150 -115.91946 640 -116.91972 70 -116.92722 120 -125.09595 80 -128.03404 80 -130.94296 60 -183.01132 70 -217.00246 60 -223.02786 50 -255.23279 70 -283.2641 80 -297.15289 70 -311.16873 220 -325.18427 270 -326.18759 60 -339.19968 170 - -NAME: Khivorin -PRECURSORMZ: 585.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O10 -Ontology: Limonoids -INCHIKEY: ODLCLZLDYDHRGT-NEGPAABLSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: 244.0866788 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 1000 -61.98697 970 -79.95599 120 -92.99999 50 -96.95877 130 -99.92451 360 -115.91947 720 -116.91975 80 -116.92725 130 -128.03406 50 -183.01132 690 -311.16849 50 -325.18393 60 - -NAME: Naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-JJLSSNRUSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -119.04906 80 -151.00266 820 -152.00601 60 -177.01848 50 -235.02455 50 -271.06128 1000 -272.06476 160 -459.11353 70 - -NAME: Naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-JJLSSNRUSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.01264 100 -119.04906 230 -151.00267 1000 -152.006 80 -177.01849 60 -271.06128 440 -272.06482 70 - -NAME: Naringin -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-JJLSSNRUSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -63.02268 90 -65.00197 500 -83.01254 240 -93.0333 100 -107.01264 560 -119.04906 1000 -120.05246 90 -145.02844 60 -151.00267 770 -152.00598 60 -177.01848 60 -185.06003 60 -187.03926 90 - -NAME: Allopregnanolone -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: -INCHIKEY: AURFZBICLPNKBZ-JMTGGFPBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 187.1914995 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01246 170 -74.98943 110 -91.02075 930 -183.01118 90 -297.15289 300 -298.15622 50 -311.16873 1000 -312.17215 190 -325.18427 1000 -326.18759 210 -339.19989 560 -340.20303 120 - -NAME: Allopregnanolone -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: -INCHIKEY: AURFZBICLPNKBZ-JMTGGFPBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 187.1914995 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 210 -74.98943 290 -91.02074 920 -93.00002 130 -96.95877 90 -149.00851 100 -183.01129 940 -184.01933 100 -297.15283 230 -311.16849 890 -312.17194 170 -325.18405 1000 -326.18729 210 -339.19962 640 -340.20303 130 - -NAME: Allopregnanolone -PRECURSORMZ: 317.2485961914062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O2 -Ontology: -INCHIKEY: AURFZBICLPNKBZ-JMTGGFPBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 187.1914995 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01248 50 -74.98943 170 -91.02076 100 -93.00002 90 -183.01131 1000 -184.01477 60 - -NAME: 5Alpha-Cholestanol -PRECURSORMZ: 387.3632202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48O -Ontology: Cholesterols and derivatives -INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 201.7525443 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01246 1000 -61.98698 290 -83.0489 60 -89.0415 60 -91.02077 100 -96.95877 80 -99.92446 120 -100.9323 60 -115.91943 310 -116.92728 180 -130.94296 140 -141.01578 60 -149.00848 90 -174.93311 90 -174.99155 90 -199.85027 60 -217.0025 210 -223.02794 190 -225.00711 70 -283.26425 490 -284.26773 90 -297.15292 150 -311.16876 470 -312.17206 90 -325.18433 420 -326.18771 80 -347.13205 50 -357.0141 70 -367.35803 60 - -NAME: 5Alpha-Cholestanol -PRECURSORMZ: 387.3632202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48O -Ontology: Cholesterols and derivatives -INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 201.7525443 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01246 1000 -61.98698 270 -91.02076 70 -96.95878 160 -99.92446 220 -115.91943 360 -116.92727 170 -130.94293 60 -149.00848 80 -174.93307 70 -174.99153 90 -183.01125 70 -199.85025 60 -223.02792 160 -225.00706 50 -283.26428 180 -297.15286 110 -311.16876 360 -312.17203 60 -325.18427 330 -326.18762 60 - -NAME: 5Alpha-Cholestanol -PRECURSORMZ: 387.3632202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48O -Ontology: Cholesterols and derivatives -INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 201.7525443 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 1000 -61.98698 300 -74.98945 80 -79.95601 120 -93 120 -96.95878 220 -99.92449 380 -115.91946 490 -116.91989 60 -116.92729 180 -149.00847 100 -183.01123 790 -199.85033 60 -208.97583 80 -223.02798 80 -311.16864 80 -325.1842 80 - -NAME: URSODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-UZVSRGJWSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.28534 1000 -392.28876 270 - -NAME: URSODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-UZVSRGJWSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.2854 1000 -392.28885 270 - -NAME: URSODIOL -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-UZVSRGJWSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 198.8917677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95881 80 -391.28522 1000 -392.2887 250 - -NAME: Dipteryxin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.0249 120 -298.04834 1000 -299.05176 180 -313.07202 140 - -NAME: Dipteryxin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -211.03957 120 -227.03458 240 -239.03474 130 -255.02979 180 -283.0249 580 -284.02863 100 -298.04831 1000 -299.0517 180 -311.16882 50 -325.18442 50 - -NAME: Dipteryxin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -143.04913 120 -155.04922 320 -161.99493 150 -167.04933 120 -171.0443 100 -173.05995 130 -182.03659 60 -183.01132 330 -183.04439 350 -195.04456 60 -199.03947 430 -200.04288 50 -211.03967 420 -212.04271 60 -227.03473 1000 -228.03798 150 -238.02693 50 -239.03476 260 -255.02982 350 -256.03336 50 -283.02475 340 -284.02841 60 -298.04834 60 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.35269 1000 -456.35611 330 -457.35916 60 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.35275 1000 -456.35614 330 -457.35919 60 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 170 -61.98698 80 -99.92445 70 -115.91943 60 -183.01126 170 -407.33163 50 -455.35306 1000 -456.35678 310 - -NAME: Limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -57.03323 120 -59.01249 230 -67.01759 60 -71.0489 60 -95.01257 70 -95.04898 50 -107.04897 150 -111.04391 110 -121.06467 100 -123.04394 100 -133.06476 60 -135.08037 130 -137.05968 60 -137.09602 150 -145.06479 70 -147.08044 160 -149.09608 60 -159.08052 80 -163.07547 60 -173.09622 70 -175.07564 90 -177.09114 60 -187.07573 90 -189.12772 50 -199.11214 300 -201.09158 80 -225.09186 80 -225.12817 60 -227.14383 210 -229.12311 1000 -230.1265 160 -231.10246 50 -243.10249 70 -243.13884 90 -253.12326 150 -257.11832 50 -271.13422 80 -277.12347 60 -278.1312 520 -279.13464 110 -283.09753 130 -295.13391 110 -301.18097 70 -306.12631 200 -307.13138 60 -321.11334 260 -322.11673 60 -349.14459 50 -381.20712 230 -382.21072 60 -469.18668 210 -470.19009 60 - -NAME: Limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013775; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 67 -57.03321 240 -59.01248 500 -61.98702 80 -67.01759 170 -69.03324 70 -71.01254 60 -71.0489 90 -79.05397 60 -83.0489 130 -95.0125 100 -95.04893 130 -107.04897 340 -109.02826 60 -109.06462 110 -111.04395 180 -119.04902 70 -121.06467 230 -123.04391 160 -123.08034 80 -133.06476 170 -135.04399 60 -135.08038 340 -137.09607 130 -145.0648 220 -147.04405 60 -147.08043 400 -149.05968 60 -149.09613 90 -157.06496 50 -159.08052 230 -161.09613 60 -163.0755 100 -171.08063 140 -173.05997 70 -173.09615 160 -175.07556 180 -175.112 80 -185.09636 80 -187.07574 200 -187.11201 60 -197.09637 120 -199.07574 50 -199.11212 600 -200.11537 70 -201.09151 330 -201.12779 50 -209.0966 60 -211.11246 70 -214.21025 50 -214.21774 60 -214.23793 90 -225.09172 270 -225.12807 70 -227.14384 110 -229.12312 1000 -230.1263 160 -235.11256 90 -243.10225 90 -249.09174 420 -250.09694 80 -253.12334 130 -277.12311 50 -278.1311 690 -279.13522 150 -283.09732 70 -295.13391 80 -321.11325 310 - -NAME: Limonin -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: 213.2885532 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -57.03323 250 -59.01249 670 -61.98701 150 -67.01759 340 -69.03323 110 -79.05398 110 -81.03326 70 -83.04885 100 -91.054 80 -93.03328 80 -95.04891 140 -105.0697 60 -107.04895 340 -109.06464 110 -111.04386 130 -119.049 150 -119.08546 60 -121.06473 250 -123.04392 70 -126.90379 70 -133.06479 210 -135.04396 100 -135.08037 410 -145.06483 380 -147.0441 80 -147.08043 320 -157.0648 160 -159.08057 200 -171.08061 330 -173.05997 90 -173.09628 100 -175.07542 110 -183.08069 150 -197.05997 50 -197.09648 200 -199.07576 90 -199.11218 210 -201.09134 420 -209.09673 110 -225.09167 180 -233.09703 70 -249.09189 1000 -250.09563 160 - -NAME: 7-Oxocholesterol -PRECURSORMZ: 399.3268432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O2 -Ontology: Cholesterols and derivatives -INCHIKEY: YIKKMWSQVKJCOP-ABXCMAEBSA-N -SMILES: O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C -RETENTIONTIME: -CCS: 213.6043044 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01249 1000 -61.98703 400 -80.96387 120 -83.04892 70 -89.02311 230 -96.95886 60 -141.01578 300 -217.00273 70 -255.23285 120 -283.26431 70 -297.15289 170 -311.16864 570 -312.17206 110 -325.18417 530 -326.1875 110 -329.28503 50 -339.19977 270 -343.30069 130 -367.30045 60 -371.29565 100 -381.31635 270 -381.37357 100 -382.31955 80 -395.38934 130 -396.2677 80 -397.22635 50 -397.31094 130 -411.29053 60 -413.306 100 -417.21075 170 -423.42078 50 - -NAME: 7-Oxocholesterol -PRECURSORMZ: 399.3268432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O2 -Ontology: Cholesterols and derivatives -INCHIKEY: YIKKMWSQVKJCOP-ABXCMAEBSA-N -SMILES: O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C -RETENTIONTIME: -CCS: 213.6043044 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 1000 -61.98703 350 -79.95606 50 -80.96388 100 -89.02312 210 -96.95885 160 -141.01584 80 -183.01132 110 -255.23302 90 -289.0542 60 -297.15311 120 -311.16895 410 -312.17227 80 -325.18448 390 -326.1879 80 -329.2851 70 -339.20013 200 -343.30048 50 -381.31635 170 -382.31989 50 -396.26764 90 -397.31128 100 -413.30652 70 -417.21091 100 - -NAME: 7-Oxocholesterol -PRECURSORMZ: 399.3268432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O2 -Ontology: Cholesterols and derivatives -INCHIKEY: YIKKMWSQVKJCOP-ABXCMAEBSA-N -SMILES: O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C -RETENTIONTIME: -CCS: 213.6043044 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 900 -61.98703 360 -79.95607 120 -80.96391 90 -89.02313 140 -96.95885 190 -99.92453 60 -183.01137 1000 -184.01479 50 -197.02708 50 -289.05405 160 -311.16898 50 -325.18457 60 - -NAME: Salvinorin A -PRECURSORMZ: 431.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O8 -Ontology: Diterpene lactones -INCHIKEY: OBSYBRPAKCASQB-AGQYDFLVSA-N -SMILES: O=C(OC1C(=O)C2C(C)(CCC3C(=O)OC(C4=COC=C4)CC32C)C(C(=O)OC)C1)C -RETENTIONTIME: -CCS: 204.1516494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0125 1000 -61.98701 150 -295.13397 200 -313.14471 220 -325.18439 110 -327.16006 200 -339.19968 60 -371.14984 230 -372.15329 50 -389.16071 150 - -NAME: Salvinorin A -PRECURSORMZ: 431.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O8 -Ontology: Diterpene lactones -INCHIKEY: OBSYBRPAKCASQB-AGQYDFLVSA-N -SMILES: O=C(OC1C(=O)C2C(C)(CCC3C(=O)OC(C4=COC=C4)CC32C)C(C(=O)OC)C1)C -RETENTIONTIME: -CCS: 204.1516494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 1000 -61.98701 160 -108.02044 60 -165.05476 70 -295.13397 140 -313.14471 100 -325.18442 100 -327.16046 80 -339.20023 70 - -NAME: Salvinorin A -PRECURSORMZ: 431.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O8 -Ontology: Diterpene lactones -INCHIKEY: OBSYBRPAKCASQB-AGQYDFLVSA-N -SMILES: O=C(OC1C(=O)C2C(C)(CCC3C(=O)OC(C4=COC=C4)CC32C)C(C(=O)OC)C1)C -RETENTIONTIME: -CCS: 204.1516494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 1000 -61.98702 210 -67.0176 80 -81.03327 70 -108.02042 60 -183.01129 250 - -NAME: Epicatechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -91.02078 100 -97.02824 110 -109.02827 400 -123.04399 160 -125.02328 360 -137.02328 240 -139.03897 60 -149.02338 100 -151.03906 210 -161.05994 100 -164.01054 60 -165.01854 100 -167.03418 50 -175.03925 50 -179.03418 170 -187.03935 110 -188.04753 80 -202.06291 60 -203.0708 360 -205.04999 250 -221.08156 110 -227.07095 70 -245.08182 400 -246.08504 60 -283.26416 160 -289.0719 250 -297.15302 300 -298.1564 50 -311.1687 1000 -312.17197 190 - -NAME: Epicatechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -81.03325 80 -83.01249 70 -91.02083 90 -95.04897 110 -97.02824 200 -109.02826 600 -121.02826 70 -123.04397 380 -125.02325 420 -137.0233 280 -139.03899 100 -149.0233 120 -151.039 260 -159.04413 60 -161.05986 130 -164.01067 90 -165.01869 80 -179.03404 70 -183.01128 270 -187.03929 110 -188.04764 90 -202.06311 60 -203.07089 300 -205.05013 120 -221.08157 140 -245.08179 90 -283.2644 50 -297.15305 270 -311.16879 1000 -312.17206 180 - -NAME: Epicatechin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03324 110 -81.03326 70 -83.01254 100 -93.03332 70 -95.04897 100 -97.02822 150 -109.02826 470 -121.02835 80 -122.03612 70 -123.04398 440 -125.02327 140 -137.02333 130 -139.03903 60 -151.03903 80 -159.0442 70 -183.01129 1000 -184.01509 50 -184.01871 50 -311.16885 90 - -NAME: Epigallocatechin -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-IUODEOHRSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -111.04396 50 -125.02328 1000 -126.02649 60 -137.02335 240 -139.039 210 -164.0106 60 -165.01843 280 -167.03407 320 -177.05495 50 -179.03415 230 -219.06593 210 -221.0451 110 -305.06689 90 - -NAME: Epigallocatechin -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-IUODEOHRSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02828 110 -111.04395 90 -123.00759 70 -125.02323 1000 -126.02647 60 -137.02325 260 -139.03899 200 -164.01065 80 -165.01857 190 -167.03416 250 -179.03426 80 -219.06584 120 - -NAME: Epigallocatechin -PRECURSORMZ: 305.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-IUODEOHRSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03323 260 -69.03324 60 -81.03329 100 -83.01253 110 -93.03333 90 -95.0126 80 -95.04896 80 -97.02822 110 -109.02829 370 -111.04397 100 -121.02834 80 -123.00764 130 -124.01542 150 -125.02325 1000 -126.0265 60 -137.02328 390 -138.03154 60 -139.03897 280 -164.0106 90 -165.01878 80 -167.03415 90 - -NAME: Naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -93.03331 140 -107.01263 130 -119.049 430 -151.00264 1000 -152.00595 70 -177.01852 120 -271.06119 400 -272.06473 70 - -NAME: Naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -63.02267 90 -65.00192 150 -83.01252 140 -93.03331 170 -107.01264 390 -119.04902 1000 -120.05238 80 -151.00266 990 -152.00597 70 -177.01845 100 -271.06131 90 - -NAME: Naringenin -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -63.02267 230 -65.00193 410 -83.01253 200 -93.03331 100 -107.01264 280 -119.04905 1000 -120.05241 80 -151.00266 150 - -NAME: Hesperetin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -125.02326 220 -134.03621 120 -136.0155 60 -149.05975 80 -151.00267 450 -164.01051 920 -165.01375 80 -174.03134 210 -196.00067 100 -199.03944 210 -200.04788 70 -201.01871 190 -215.03448 100 -227.03453 60 -240.04245 60 -241.05043 80 -242.05824 430 -243.0619 70 -257.08194 220 -258.05341 150 -268.03781 70 -283.06119 80 -285.07684 180 -286.04825 560 -287.05179 90 -301.07187 1000 -302.07526 170 - -NAME: Hesperetin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -83.01251 70 -107.01261 140 -108.02042 80 -125.02325 90 -134.03619 220 -136.01549 240 -151.00264 540 -164.01053 1000 -165.01363 80 -174.03131 140 -196.00067 120 -199.03947 130 -200.04764 70 -201.01869 140 -214.06316 50 -215.03459 60 -241.05067 70 -242.05835 190 -285.04037 70 -286.04819 100 -301.07184 80 - -NAME: Hesperetin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -63.02268 120 -65.00196 500 -80.02547 230 -83.01254 270 -107.01262 590 -108.02044 1000 -109.0238 70 -124.0155 60 -134.03622 470 -135.04413 200 -136.01552 680 -151.00269 500 -158.03632 80 -164.01056 500 -174.03149 90 -177.01857 50 -183.01131 120 -196.00073 60 -199.03949 130 -201.01877 110 -241.05032 60 -285.0405 120 - -NAME: Ursocholanic Acid -PRECURSORMZ: 359.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O2 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: RPKLZQLYODPWTM-LVVAJZGHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 196.099836 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -339.19986 100 -359.29547 1000 -360.29898 270 - -NAME: Ursocholanic Acid -PRECURSORMZ: 359.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O2 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: RPKLZQLYODPWTM-LVVAJZGHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 196.099836 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01126 50 -339.2001 80 -359.29568 1000 -360.29901 270 - -NAME: Ursocholanic Acid -PRECURSORMZ: 359.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O2 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: RPKLZQLYODPWTM-LVVAJZGHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 196.099836 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95609 50 -119.04907 60 -183.01129 1000 -184.01479 70 -359.29562 610 -360.29913 160 - -NAME: Hederagenin -PRECURSORMZ: 471.34796142578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O4 -Ontology: Triterpenoids -INCHIKEY: PGOYMURMZNDHNS-MYPRUECHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0226231 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -471.34747 1000 -472.35126 330 -473.35403 60 - -NAME: Hederagenin -PRECURSORMZ: 471.34796142578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O4 -Ontology: Triterpenoids -INCHIKEY: PGOYMURMZNDHNS-MYPRUECHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0226231 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -471.34747 1000 -472.35129 330 -473.35413 60 - -NAME: Hederagenin -PRECURSORMZ: 471.34796142578114 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O4 -Ontology: Triterpenoids -INCHIKEY: PGOYMURMZNDHNS-MYPRUECHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0226231 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 890 -61.987 470 -83.04893 50 -99.92448 120 -183.01126 260 -221.01208 60 -391.30054 100 -393.31604 490 -394.31976 130 -405.31616 200 -471.34726 1000 -472.3515 300 - -NAME: 18Alpha-Glycyrrhetinic Acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-PMTKVOBESA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.33191 1000 -470.33563 330 -471.33893 60 - -NAME: 18Alpha-Glycyrrhetinic Acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-PMTKVOBESA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -425.34225 70 -469.33194 1000 -470.33569 330 -471.33884 60 - -NAME: 18Alpha-Glycyrrhetinic Acid -PRECURSORMZ: 469.3323059082031 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-PMTKVOBESA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98706 60 -355.26443 50 -379.26401 120 -393.27966 70 -409.31122 1000 -410.31436 290 -425.34277 140 -469.33191 350 -470.33655 90 - -NAME: MADECASSIC ACID -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: PRAUVHZJPXOEIF-AOLYGAPISA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 227.923642 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -503.33813 1000 -504.34143 330 -505.34457 60 - -NAME: MADECASSIC ACID -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: PRAUVHZJPXOEIF-AOLYGAPISA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 227.923642 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -503.33817 1000 -504.34146 320 -505.3443 60 - -NAME: MADECASSIC ACID -PRECURSORMZ: 503.3377990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: PRAUVHZJPXOEIF-AOLYGAPISA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 227.923642 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 500 -61.987 1000 -73.02814 130 -79.956 60 -96.95873 340 -99.92456 50 -119.04898 50 -183.01138 150 -221.12326 60 -221.12926 60 -221.1584 60 -503.33762 360 - -NAME: Catechin Tetramethylether -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Catechins -INCHIKEY: GKPNPQODFXMCGO-IFXJQAMLSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: 208.797711 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.0125 170 -61.98701 810 -79.95605 120 -80.96386 480 -83.04892 120 -89.02314 60 -96.95883 100 -99.92453 100 -101.02316 490 -115.91955 200 -116.92733 150 -125.09605 60 -138.03117 50 -145.04956 70 -153.05475 100 -160.84116 90 -164.04698 190 -172.09717 50 -179.07059 180 -181.15894 60 -186.11284 100 -225.14932 150 -242.17609 1000 -243.15991 60 -243.17912 140 -270.13492 60 -297.07703 50 -303.12726 70 -343.20135 440 -344.2037 130 -345.01071 80 -346.18976 130 -347.13272 230 - -NAME: Catechin Tetramethylether -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Catechins -INCHIKEY: GKPNPQODFXMCGO-IFXJQAMLSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: 208.797711 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.03323 50 -59.0125 210 -61.98702 1000 -72.9918 60 -79.95605 260 -80.96387 630 -83.04893 170 -89.02316 70 -94.97958 60 -96.95885 170 -99.92454 200 -101.02316 560 -111.08035 60 -115.91956 260 -116.92733 200 -119.04909 60 -125.09606 120 -138.03119 100 -145.04959 50 -149.02341 110 -153.05479 70 -160.84117 120 -164.047 220 -179.07062 80 -181.15898 240 -186.01044 80 -186.11284 60 -187.0132 50 -224.16534 60 -225.14928 320 -242.17613 520 -243.15988 140 -243.17915 70 -268.09598 70 -274.88101 50 -289.05429 70 -343.20142 360 -344.2037 110 -347.1326 150 - -NAME: Catechin Tetramethylether -PRECURSORMZ: 345.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: Catechins -INCHIKEY: GKPNPQODFXMCGO-IFXJQAMLSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: 208.797711 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03323 80 -59.0125 170 -61.98702 1000 -79.95605 510 -80.96388 560 -81.0333 80 -83.04893 130 -94.97953 50 -96.95885 200 -99.92453 280 -101.02316 240 -115.91954 230 -116.92731 190 -117.92747 50 -119.0491 60 -121.02832 60 -138.03122 70 -149.02344 270 -160.8412 80 -181.15906 100 -185.0074 140 -186.0106 230 -187.01341 160 -204.01685 90 -225.1492 60 -289.05429 190 - -NAME: 7,4'-DIMETHOXYISOFLAVONE -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylisoflavones -INCHIKEY: LPNBCGIVZXHHHO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.0823059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 230 -96.95882 110 -141.01582 80 -252.04274 210 -256.23633 60 -265.14798 90 -281.24869 100 -282.99512 60 -283.26413 1000 -284.26752 200 -293.17923 50 -297.04694 60 -297.15302 390 -298.15628 70 -299.02667 50 - -NAME: 7,4'-DIMETHOXYISOFLAVONE -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylisoflavones -INCHIKEY: LPNBCGIVZXHHHO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.0823059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01249 900 -61.98703 140 -79.95601 110 -89.02307 50 -96.95878 690 -126.90388 80 -141.0159 90 -149.00853 200 -183.01132 240 -204.02953 50 -221.15428 60 -223.03946 70 -251.03462 60 -252.04266 540 -253.04575 90 -264.98407 130 -265.14786 80 -281.24835 80 -282.99521 110 -283.26404 1000 -284.26736 200 -293.17917 80 -297.15289 910 -298.15601 160 - -NAME: 7,4'-DIMETHOXYISOFLAVONE -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylisoflavones -INCHIKEY: LPNBCGIVZXHHHO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.0823059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 800 -61.98702 130 -79.95605 220 -96.95882 790 -126.90388 80 -132.02049 90 -149.00848 280 -183.01128 1000 -184.01903 60 -195.04431 110 -223.03943 210 -251.03473 100 -252.04228 60 -264.9848 70 -297.15298 120 - -NAME: CHOLIC ACID -PRECURSORMZ: 407.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.28009 1000 -408.28348 270 - -NAME: CHOLIC ACID -PRECURSORMZ: 407.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -289.21722 60 -343.2641 170 -345.28003 50 -363.29074 70 -407.2804 1000 -408.28384 270 - -NAME: CHOLIC ACID -PRECURSORMZ: 407.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -57.03323 150 -69.03323 830 -71.04893 70 -83.04888 50 -95.04893 680 -97.06459 140 -123.0804 220 -193.15904 130 -195.17467 210 -205.15907 200 -207.17488 100 -215.14365 170 -217.15939 60 -231.17517 90 -233.19081 190 -249.18591 80 -251.20166 160 -271.20685 150 -287.20172 240 -289.21735 1000 -290.22073 210 -323.23804 80 -325.25381 300 -341.24866 220 -343.26425 540 -344.26779 130 -353.24884 60 -407.28033 300 - -NAME: Fucostanol -PRECURSORMZ: 415.39453125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H52O -Ontology: Stigmastanes and derivatives -INCHIKEY: LGJMUZUPVCAVPU-HRJGVYIJSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(CC)C(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 203.8107584 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 890 -61.98703 550 -80.96389 130 -89.02312 210 -96.95885 70 -141.01585 130 -255.233 220 -283.2644 60 -311.16891 940 -312.17215 180 -325.18445 1000 -326.18781 200 -339.20007 580 -340.20328 120 -395.24646 90 -417.21078 90 - -NAME: Fucostanol -PRECURSORMZ: 415.39453125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H52O -Ontology: Stigmastanes and derivatives -INCHIKEY: LGJMUZUPVCAVPU-HRJGVYIJSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(CC)C(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 203.8107584 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0125 1000 -61.98703 590 -79.95606 70 -80.9639 130 -89.02312 230 -96.95885 280 -99.92451 50 -183.01132 320 -255.23296 170 -311.16891 790 -312.17209 150 -325.18448 860 -326.18787 170 -339.20004 520 -340.20322 110 -417.21078 50 - -NAME: Fucostanol -PRECURSORMZ: 415.39453125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H52O -Ontology: Stigmastanes and derivatives -INCHIKEY: LGJMUZUPVCAVPU-HRJGVYIJSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(CC)C(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: 203.8107584 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 390 -61.98703 280 -79.95605 90 -80.96388 50 -89.02312 80 -96.95885 160 -183.01131 1000 -184.01488 60 - -NAME: Deoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: KXGVEGMKQFWNSR-LLQZFEROSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 198.9146199 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.28537 1000 -392.28879 270 - -NAME: Deoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: KXGVEGMKQFWNSR-LLQZFEROSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 198.9146199 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -327.2691 70 -345.27975 250 -346.28329 60 -347.29587 50 -355.2641 50 -391.28531 1000 -392.28873 260 - -NAME: Deoxycholic Acid -PRECURSORMZ: 391.2853698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: KXGVEGMKQFWNSR-LLQZFEROSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 198.9146199 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03321 50 -69.03325 310 -71.04886 50 -309.22241 60 -311.23807 70 -325.25351 100 -327.26935 450 -328.27252 100 -343.26428 1000 -344.26749 240 -345.28012 750 -346.28329 200 -347.29437 70 -355.26453 180 -391.28534 220 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -109.06472 90 -123.08043 70 -125.05973 70 -137.05975 290 -257.15469 50 -284.14191 60 -299.16531 100 -301.18106 120 -311.1655 240 -312.16888 50 -326.15253 80 -327.15979 70 -329.17593 1000 -330.17944 220 -339.20001 130 -345.17084 750 -346.17432 160 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03326 80 -59.01251 60 -109.06474 210 -123.04401 70 -123.08043 110 -125.0597 80 -135.08044 80 -136.05193 130 -137.05974 1000 -138.06303 80 -149.05981 100 -183.01137 70 -257.15472 60 -271.13431 50 -284.14197 210 -285.14771 70 -299.16534 200 -311.16562 220 -312.13712 80 -327.16034 130 -329.17596 410 -330.17947 90 -339.20004 100 -345.17096 390 -346.17444 80 - -NAME: Cortisone -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03328 210 -59.01253 80 -61.98706 60 -96.95892 70 -107.04904 80 -109.06476 280 -122.0362 240 -123.04401 110 -123.08046 130 -125.05975 50 -135.08047 110 -136.05196 160 -137.05977 1000 -138.06303 80 -149.05984 300 -183.01138 250 -284.14215 80 -299.1655 60 - -NAME: 5Alpha-Androstan-3,17-Dione -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: RAJWOBJTTGJROA-WZNAKSSCSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 -RETENTIONTIME: -CCS: 178.8379811 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01246 110 -283.26422 1000 -284.26767 200 -297.1528 250 -311.16861 840 -312.17206 100 - -NAME: 5Alpha-Androstan-3,17-Dione -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: RAJWOBJTTGJROA-WZNAKSSCSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 -RETENTIONTIME: -CCS: 178.8379811 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 180 -96.95877 80 -183.01122 260 -283.26407 390 -284.26743 80 -297.15283 270 -311.16867 1000 -312.17181 110 - -NAME: 5Alpha-Androstan-3,17-Dione -PRECURSORMZ: 287.2016296386719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: RAJWOBJTTGJROA-WZNAKSSCSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 -RETENTIONTIME: -CCS: 178.8379811 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01247 130 -96.95877 80 -183.01128 1000 -184.01874 60 -311.16846 120 - -NAME: Alpinetin Methyl Ether -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: IAFBOKYTDSDNHV-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 183.2596093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01246 140 -96.95878 80 -265.14774 50 -283.26419 1000 -284.26761 200 -297.15283 390 -298.15619 70 - -NAME: Alpinetin Methyl Ether -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: IAFBOKYTDSDNHV-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 183.2596093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01245 540 -61.98698 130 -79.95597 100 -96.95878 490 -99.92443 70 -100.93224 80 -115.91941 150 -116.92721 90 -149.00838 120 -174.99139 70 -183.01118 260 -264.98453 70 -282.99521 60 -283.26419 1000 -284.26758 200 -297.15286 970 -298.15616 170 - -NAME: Alpinetin Methyl Ether -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: IAFBOKYTDSDNHV-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 183.2596093 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 460 -61.98697 120 -79.95599 210 -96.95876 540 -99.92445 110 -100.93222 70 -115.91942 160 -116.92731 90 -149.00839 200 -183.01115 1000 -184.01494 50 -184.01843 60 -297.15277 110 - -NAME: Epiandrosterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-LUJOEAJASA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 50 -61.98703 90 -91.02077 320 -283.26425 470 -284.26767 100 -297.15305 310 -298.15637 60 -311.16882 1000 -312.17197 190 - -NAME: Epiandrosterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-LUJOEAJASA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 80 -61.98701 120 -74.98946 60 -91.02081 330 -96.95882 100 -183.01135 280 -283.26416 160 -297.15277 290 -311.16852 1000 -312.17197 190 - -NAME: Epiandrosterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-LUJOEAJASA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01251 50 -61.98703 80 -74.98945 140 -91.02078 110 -93.00007 60 -96.95885 80 -183.01129 1000 -184.01433 60 -311.16882 90 - -NAME: Oleanoic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-LGSDIRQTSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.35297 1000 -456.35638 330 -457.35944 60 - -NAME: Oleanoic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-LGSDIRQTSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.353 1000 -456.35641 330 -457.35944 60 - -NAME: Oleanoic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-LGSDIRQTSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01254 80 -96.95882 50 -97.06468 60 -407.33215 460 -408.33627 70 -423.32755 280 -455.35321 1000 -456.35718 320 - -NAME: Epiafzelechin (2R,3R)(-) -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-UKRRQHHQSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -81.03327 100 -83.01256 50 -93.03331 250 -95.04897 240 -97.02821 1000 -119.04908 60 -122.03613 50 -123.04397 240 -125.02326 100 -133.02841 220 -135.04404 200 -137.02335 640 -138.03145 80 -139.039 320 -166.02629 210 -167.03481 60 -171.04427 50 -179.0341 80 -186.06799 90 -187.07576 450 -188.0791 50 -189.05493 520 -190.05836 60 -205.0864 650 -206.08977 80 -211.07582 90 -229.08667 410 -230.09003 60 -231.06595 150 -255.06633 320 -273.07703 910 -274.08035 150 - -NAME: Epiafzelechin (2R,3R)(-) -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-UKRRQHHQSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -81.03329 80 -83.01255 70 -93.0333 260 -95.04897 210 -97.02821 1000 -107.04901 70 -119.04907 70 -123.04397 160 -125.02327 70 -133.02841 130 -134.03633 70 -135.04405 210 -137.02332 470 -138.03133 110 -139.039 130 -147.04413 60 -161.05986 60 -166.02631 70 -171.0442 60 -186.06813 60 -187.07576 210 -189.05499 230 -205.0864 310 -211.07584 60 -229.08664 70 -255.06635 100 -273.077 70 - -NAME: Epiafzelechin (2R,3R)(-) -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-UKRRQHHQSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -69.03324 190 -81.03329 80 -83.01254 270 -93.03332 440 -95.04897 170 -97.02821 1000 -107.04903 180 -109.02827 120 -119.04907 170 -123.04398 170 -133.02846 70 -134.03627 190 -135.04408 210 -137.02333 320 -138.03137 80 -143.04922 60 -147.04414 70 -161.05991 60 -171.04431 70 -187.07578 60 -189.05508 60 - -NAME: Irigenin Trimethyl Ether -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylisoflavones -INCHIKEY: NCEXCGUAXVAJMI-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC)C(OC)=C(OC)C12)C=3C=C(OC)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01248 1000 -61.98701 710 -78.9846 50 -80.96386 120 -89.02309 70 -96.95882 80 -99.92448 60 -115.91948 50 -116.92735 60 -119.049 70 -141.01576 90 -163.03906 130 -174.99153 100 -179.07053 50 -217.00258 200 -255.23288 90 -283.26425 70 -297.15289 140 -311.1687 490 -312.17212 90 -325.18423 470 -326.18762 90 -339.19992 230 -342.03815 90 -345.01074 180 -347.07721 100 -357.0618 860 -358.065 170 -375.07227 50 -381.22986 60 -391.28537 70 -397.22607 70 -417.2106 50 - -NAME: Irigenin Trimethyl Ether -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylisoflavones -INCHIKEY: NCEXCGUAXVAJMI-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC)C(OC)=C(OC)C12)C=3C=C(OC)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01248 1000 -61.98701 630 -79.95603 60 -80.96387 90 -89.02312 60 -96.95882 240 -99.9245 80 -115.91946 60 -116.92726 50 -119.049 110 -163.03909 60 -174.99162 100 -183.01134 100 -255.23282 60 -297.15292 100 -311.16876 330 -312.17181 60 -325.1843 330 -326.18756 70 -327.01465 210 -329.06662 50 -339.19971 170 -342.03775 190 -345.01053 110 -357.06143 270 -358.06506 50 - -NAME: Irigenin Trimethyl Ether -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylisoflavones -INCHIKEY: NCEXCGUAXVAJMI-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC)C(OC)=C(OC)C12)C=3C=C(OC)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01248 1000 -61.98701 660 -63.96111 50 -79.95603 160 -80.96387 90 -96.95883 330 -99.9245 130 -115.91949 100 -119.04903 110 -136.98686 90 -164.98192 60 -183.01126 930 -184.01508 60 -266.96399 50 -289.05402 60 -299.01984 200 -325.18442 60 -327.0148 170 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -81.03329 80 -83.01256 60 -95.04897 100 -97.02823 220 -109.02827 960 -110.0316 60 -121.0283 90 -123.04398 380 -125.02323 830 -126.02659 60 -135.04402 70 -137.02328 440 -139.03893 140 -149.02341 220 -151.03909 500 -159.0442 70 -161.05997 240 -162.03148 80 -164.01059 130 -165.01859 240 -167.03421 130 -175.03934 120 -175.07564 60 -179.03424 420 -187.0394 250 -188.0475 200 -202.06291 140 -203.07076 920 -204.0743 110 -205.05008 630 -206.05342 70 -217.0865 60 -221.08144 280 -227.071 160 -230.05812 50 -245.08165 1000 -246.08505 150 -247.06091 90 -271.06146 60 -283.26419 100 -289.07181 620 -290.0752 100 -311.16855 140 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03323 70 -81.03326 130 -83.01253 110 -95.04899 160 -97.02823 290 -109.02827 1000 -110.03163 60 -121.02829 120 -123.04396 650 -125.02324 670 -135.04402 70 -137.02328 360 -139.039 160 -146.03622 50 -149.02333 210 -151.039 440 -159.04413 90 -160.05229 60 -161.05989 210 -162.0314 60 -164.01059 150 -165.01874 120 -167.03406 50 -175.03915 80 -175.07561 80 -179.03415 110 -187.03926 180 -188.04756 150 -202.0631 90 -203.07088 490 -204.07405 60 -205.05017 220 -221.08151 230 -227.07085 70 -245.08177 150 -311.16864 90 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.03323 210 -69.03324 70 -81.03326 160 -83.01254 190 -93.03333 130 -95.04898 200 -97.02824 300 -108.02052 80 -109.02826 1000 -110.03165 60 -121.02833 160 -122.03614 140 -123.04395 940 -124.04729 80 -125.02325 290 -135.04402 90 -137.02333 240 -139.03897 130 -145.02837 80 -146.03622 60 -149.0233 90 -150.03125 70 -151.03912 160 -159.04416 130 -160.05209 50 -161.06003 90 -164.01056 90 -173.05992 50 -175.07558 60 -183.01134 120 -187.03929 80 -188.04724 60 -203.07086 60 - -NAME: Biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -268.0376 1000 -269.04111 170 -283.0611 680 -284.06445 120 - -NAME: Biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.03 70 -268.03775 1000 -269.04123 160 -283.06116 120 - -NAME: Biochanin A -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -91.01766 60 -132.02049 470 -135.00761 110 -167.04933 70 -184.05229 70 -195.04454 170 -196.0529 70 -211.03963 590 -212.04648 110 -223.03958 240 -224.0475 130 -226.02687 110 -239.0347 940 -240.04155 260 -267.02997 1000 -268.03757 920 -269.0412 150 - -NAME: FORMONONETIN -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -252.04271 1000 -253.04613 160 -267.06628 570 -268.06967 100 - -NAME: FORMONONETIN -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -223.03961 60 -251.03484 60 -252.04259 1000 -253.0461 160 -267.06628 100 - -NAME: FORMONONETIN -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -91.01765 120 -132.02046 460 -135.0076 210 -195.04448 440 -208.05251 150 -223.03964 1000 -224.0466 230 -251.03488 600 -252.04247 780 -253.0461 130 - -NAME: Apiin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NTDLXWMIWOECHG-YRCFQSNFSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 219.4413044 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0455 1000 -270.04889 170 - -NAME: Apiin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NTDLXWMIWOECHG-YRCFQSNFSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 219.4413044 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03784 90 -269.0455 1000 -270.04907 170 - -NAME: Apiin -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NTDLXWMIWOECHG-YRCFQSNFSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 219.4413044 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.02269 110 -65.00195 50 -107.0126 100 -117.03339 230 -151.00264 70 -159.0441 90 -225.05539 60 -268.03772 220 -269.04556 1000 -270.04901 170 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0455 1000 -270.04907 170 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.02831 50 -269.04553 1000 -270.04889 170 - -NAME: Genistein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -63.02266 510 -65.00194 310 -89.00195 60 -91.01762 210 -107.0126 300 -123.04391 100 -132.02049 130 -133.02835 1000 -134.03165 80 -135.00764 80 -135.04398 270 -151.00264 70 -155.04924 100 -157.02844 130 -159.04411 380 -169.06494 90 -171.04414 60 -180.05713 200 -181.06557 140 -182.03653 60 -183.0444 200 -196.05229 90 -197.06017 70 -199.03944 60 -201.05522 120 -213.05508 60 -223.0396 60 -224.04759 160 -225.05443 60 -269.04559 520 -270.0491 90 - -NAME: HYDROCORTISONE -PRECURSORMZ: 361.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0125 540 -125.0596 340 -137.05969 200 -189.09131 280 -255.23294 60 -282.12604 360 -283.12967 70 -283.26413 100 -297.14963 1000 -298.15295 210 -301.18106 110 -313.181 140 -315.16028 240 -329.17587 80 -331.19165 710 -332.19498 160 -339.1998 310 -340.20331 70 -343.19138 170 -347.18637 120 -363.18146 90 - -NAME: HYDROCORTISONE -PRECURSORMZ: 361.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.0125 580 -61.98702 50 -107.049 50 -109.06463 70 -123.08038 110 -125.0596 610 -137.05969 200 -183.01131 160 -189.09132 280 -282.12601 1000 -283.12964 200 -283.2641 60 -297.14963 850 -298.15298 180 -301.181 90 -313.181 100 -315.16034 70 -331.19165 100 -339.1998 200 -347.18649 60 - -NAME: HYDROCORTISONE -PRECURSORMZ: 361.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -57.03323 70 -59.0125 1000 -61.98701 100 -71.01252 70 -79.05402 190 -79.95605 70 -85.02814 50 -95.04897 150 -96.95882 100 -97.06462 260 -107.04899 400 -109.0647 140 -119.04905 100 -121.06471 90 -123.04396 90 -123.08038 460 -125.05962 820 -126.063 70 -135.04402 60 -135.08037 230 -137.05966 110 -145.0648 50 -159.04419 80 -161.05988 60 -161.09619 80 -173.06001 110 -174.06807 130 -183.01131 820 -184.01454 60 -189.09131 140 -279.13885 60 -282.12619 890 -283.12943 180 -295.13388 50 -297.14975 150 - -NAME: Harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01249 80 -71.01251 60 -147.04402 1000 -148.04738 100 -165.05472 90 - -NAME: Harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01249 170 -71.01252 110 -99.00747 90 -119.04905 80 -121.02826 70 -147.04405 1000 -148.04736 100 -165.05472 70 - -NAME: Harpagoside -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 1000 -61.98703 130 -71.01252 660 -83.0489 230 -85.02814 130 -93.03327 180 -97.0282 70 -99.00745 420 -103.05401 80 -117.03336 250 -119.049 470 -121.02825 410 -122.03619 100 -137.0596 110 -139.03893 90 -145.02835 230 -147.04407 940 -148.04735 60 -183.01135 100 - -NAME: Iridin -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: LNQCUTNLHUQZLR-OZJWLQQPSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: 215.762415 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 60 -61.98701 60 -300.06375 50 -328.02225 140 -329.02957 130 -343.04568 1000 -344.05283 770 -345.0571 150 -359.07718 360 -360.08075 70 - -NAME: Iridin -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: LNQCUTNLHUQZLR-OZJWLQQPSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: 215.762415 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 90 -61.98701 100 -300.02734 60 -301.03534 50 -312.99908 210 -314.00577 90 -328.02222 1000 -329.02924 610 -330.03394 110 -343.04575 800 -344.05286 580 -345.05682 110 - -NAME: Iridin -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: LNQCUTNLHUQZLR-OZJWLQQPSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: 215.762415 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 90 -61.98702 120 -65.00195 110 -136.98688 460 -213.01874 60 -214.02664 70 -230.02177 100 -242.0218 80 -245.04533 70 -257.00912 210 -258.01624 80 -270.01706 60 -285.00406 770 -286.0094 180 -299.01929 60 -300.02725 120 -301.03516 100 -312.99908 1000 -314.00381 230 -328.02222 230 -329.02924 120 - -NAME: Rhoifolin -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 222.168329 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF013996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03769 100 -269.04547 1000 -270.04889 170 - -NAME: Rhoifolin -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 222.168329 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF013997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03763 270 -269.04553 1000 -270.04883 160 - -NAME: Rhoifolin -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 222.168329 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF013998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02266 140 -65.00195 70 -107.01263 140 -117.03336 230 -149.02339 50 -151.0027 120 -159.04422 90 -183.0444 50 -211.03955 70 -225.05553 60 -239.03487 100 -240.04254 110 -267.03009 50 -268.0379 650 -269.0455 1000 -270.04913 170 - -NAME: LITHOCHOL-11-ENIC ACID -PRECURSORMZ: 373.2748107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: FEGCPHIPSRBREU-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: 205.9386966 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.27472 1000 -374.27792 260 - -NAME: LITHOCHOL-11-ENIC ACID -PRECURSORMZ: 373.2748107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: FEGCPHIPSRBREU-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: 205.9386966 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.27454 1000 -374.27826 270 - -NAME: LITHOCHOL-11-ENIC ACID -PRECURSORMZ: 373.2748107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: FEGCPHIPSRBREU-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: 205.9386966 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.27481 1000 -374.27789 260 - -NAME: Gedunin -PRECURSORMZ: 481.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O7 -Ontology: Limonoids -INCHIKEY: YJXDGWUNRYLINJ-POZBICLPSA-N -SMILES: O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: 224.9112847 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01249 1000 -61.98701 340 -67.01759 70 -68.99686 60 -71.01253 100 -72.9918 70 -83.01254 70 -85.0282 60 -89.02311 120 -96.95883 90 -97.0282 60 -97.06459 220 -99.00747 190 -141.01582 150 -217.00243 130 -221.08487 80 -248.07985 50 -255.23293 120 -283.26434 180 -287.20172 60 -311.16888 80 -315.19678 140 -325.18417 90 -339.19827 60 -355.19144 160 -369.20706 90 -371.22266 630 -372.2262 160 -381.20718 60 -411.2179 270 -412.22131 70 -497.2182 100 - -NAME: Gedunin -PRECURSORMZ: 481.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O7 -Ontology: Limonoids -INCHIKEY: YJXDGWUNRYLINJ-POZBICLPSA-N -SMILES: O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: 224.9112847 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01248 1000 -61.98701 300 -67.01759 50 -68.99685 50 -71.0125 90 -72.99179 60 -79.95602 60 -83.01253 50 -85.02818 60 -89.02309 100 -96.95883 170 -97.06458 250 -99.0075 110 -99.92449 60 -255.2328 100 -283.26434 80 -311.16867 60 -315.19678 70 -325.18411 70 -355.19156 80 -369.20718 130 -371.22284 350 -372.22607 80 -411.21744 50 - -NAME: Gedunin -PRECURSORMZ: 481.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O7 -Ontology: Limonoids -INCHIKEY: YJXDGWUNRYLINJ-POZBICLPSA-N -SMILES: O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: 224.9112847 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 1000 -61.98701 340 -68.99686 50 -71.01254 80 -79.95605 160 -89.02311 80 -96.95882 200 -97.0646 190 -99.00748 60 -99.9245 100 -183.01132 160 -369.20709 70 - -NAME: Androsterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-HLUDHZFRSA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 150 -74.98944 100 -91.02074 1000 -283.26419 750 -284.26758 150 -297.04697 70 -297.15298 100 -311.16882 320 -312.17203 60 - -NAME: Androsterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-HLUDHZFRSA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01249 200 -74.98943 240 -91.02074 1000 -93.00003 80 -96.95884 60 -149.0085 90 -183.01126 90 -264.9848 60 -283.26425 250 -297.15314 80 -311.16879 300 -312.172 60 - -NAME: Androsterone -PRECURSORMZ: 289.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-HLUDHZFRSA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 178.9680992 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 340 -59.96591 60 -74.98943 1000 -79.95605 50 -91.02077 880 -93.00005 390 -96.95883 130 -98.94774 50 -119.04902 50 -149.00845 190 -183.01129 730 -264.98434 50 -311.16827 60 - -NAME: Irigenol -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Isoflavones -INCHIKEY: DFURNQJNFBMYHM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(O)C(O)=C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 184.5642423 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -139.00255 110 -289.03546 60 -317.03021 1000 -318.03357 160 - -NAME: Irigenol -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Isoflavones -INCHIKEY: DFURNQJNFBMYHM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(O)C(O)=C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 184.5642423 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -111.00751 190 -123.00754 90 -125.0232 110 -137.02321 70 -139.0025 400 -151.00259 70 -163.00266 80 -165.01855 120 -166.99771 80 -171.04428 50 -173.05981 50 -175.03932 50 -189.05511 60 -190.99792 70 -192.00584 150 -193.01375 130 -199.03949 120 -203.03436 50 -215.03447 70 -217.05008 80 -227.03459 190 -243.02957 120 -245.04517 70 -255.02974 70 -271.02481 280 -272.03082 60 -273.04068 100 -288.02704 60 -289.03522 160 -299.01971 110 -317.02994 1000 -318.03369 160 - -NAME: Irigenol -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Isoflavones -INCHIKEY: DFURNQJNFBMYHM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(O)C(O)=C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 184.5642423 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 81 -65.00191 570 -67.01761 110 -68.99683 60 -71.0125 50 -91.01767 90 -93.03332 240 -95.01256 500 -107.01264 190 -109.02827 380 -109.99976 180 -111.00754 1000 -115.05418 110 -117.0335 70 -119.0126 360 -119.0491 140 -121.02825 310 -123.00761 530 -123.04413 70 -124.01554 130 -125.02324 510 -131.04916 250 -133.02846 120 -133.0648 90 -135.00777 210 -136.98694 390 -137.02333 410 -139.00259 600 -143.04916 450 -145.02853 180 -145.06491 100 -147.00772 330 -147.04413 230 -148.01578 80 -149.02345 250 -151.00276 130 -151.03911 150 -155.04927 100 -158.03651 60 -159.04422 390 -161.02361 140 -161.05991 120 -163.00276 320 -164.0107 570 -164.98215 70 -165.01851 520 -165.98997 80 -166.99783 80 -169.02863 130 -171.04417 660 -173.0235 200 -173.06004 100 -174.03148 120 -175.03922 380 -177.01845 70 -183.04436 80 -185.02379 80 -187.03934 510 -189.0551 100 -190.99791 160 -192.00572 300 -193.01338 210 -197.02383 150 -198.03154 120 -199.03938 560 -201.01889 60 -203.03439 180 -213.01888 80 -215.03444 450 -216.04195 100 -217.05019 50 -219.02956 120 -225.01898 100 -227.03462 560 -228.03888 50 -243.0298 500 -244.03569 70 -255.02975 60 -256.03772 60 -271.02487 410 -272.03241 210 -287.02011 50 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -239.03462 60 -267.02997 340 -268.03333 60 -281.04562 90 -282.05328 1000 -283.05673 170 -297.07663 690 -298.08011 130 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -135.00764 90 -239.03467 510 -240.03801 80 -251.03484 190 -267.02994 710 -268.03336 120 -281.04559 240 -282.05322 1000 -283.05679 170 -297.07669 150 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -91.01763 90 -108.02042 50 -135.00761 110 -195.04442 150 -211.0396 120 -223.03954 70 -239.03465 1000 -240.03798 150 -251.03482 100 -266.02203 120 -267.02972 100 -281.04565 50 - -NAME: 5,7-DIHYDROXYISOFLAVONE -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: PJJGZPJJTHBVMX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.6194898 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -253.0504 1000 -254.05382 160 -255.2328 90 - -NAME: 5,7-DIHYDROXYISOFLAVONE -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: PJJGZPJJTHBVMX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.6194898 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05058 1000 -254.05403 160 - -NAME: 5,7-DIHYDROXYISOFLAVONE -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: PJJGZPJJTHBVMX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.6194898 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -63.02267 510 -65.00194 290 -76.96893 130 -79.95602 210 -83.0125 50 -89.00199 60 -91.01766 190 -96.95885 70 -107.01264 290 -115.05411 60 -117.0334 1000 -118.03674 80 -119.04905 290 -120.95892 90 -134.89351 80 -135.00761 90 -139.05423 90 -141.03345 130 -141.06987 60 -143.0491 360 -151.00269 80 -165.07008 340 -167.04936 240 -180.05734 80 -181.06544 70 -183.04442 60 -185.06006 140 -197.06004 70 -208.05243 180 -209.06062 110 -224.04761 50 -253.05051 840 -254.05391 130 - -NAME: CRUSTECDYSONE -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-YPVLXUMRSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 70 -61.98698 80 -83.0489 580 -85.02815 200 -115.07521 100 -159.10164 1000 -160.10503 90 -283.17017 50 -301.18066 190 -319.19113 400 -320.19455 80 -479.30121 130 - -NAME: CRUSTECDYSONE -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-YPVLXUMRSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.0332 120 -59.01248 120 -61.98698 110 -71.04888 80 -83.0489 1000 -84.05226 50 -85.02814 240 -96.95876 60 -115.07521 160 -125.05955 50 -159.10159 480 -267.13907 60 -273.14981 50 -283.17044 80 -285.14944 50 -301.18097 160 -319.19122 170 - -NAME: CRUSTECDYSONE -PRECURSORMZ: 479.3014221191406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-YPVLXUMRSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.0332 290 -59.01248 190 -61.98698 170 -71.04889 270 -79.95604 50 -83.0489 1000 -84.05225 50 -85.02814 200 -96.95876 110 -97.0646 80 -107.04895 70 -115.07522 90 -123.08035 50 -183.01128 170 -267.13892 90 -285.14944 60 - -NAME: 5-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 5-O-methylated flavonoids -INCHIKEY: XRQSPUXANRGDAV-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.803399 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01248 1000 -61.98701 130 -63.96109 90 -78.98457 230 -94.97956 200 -103.91896 90 -130.94252 210 -145.96609 100 -147.94533 70 -165.95601 200 -166.90973 50 -168.88898 50 -185.89189 60 -255.23289 100 - -NAME: 5-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 5-O-methylated flavonoids -INCHIKEY: XRQSPUXANRGDAV-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.803399 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 1000 -61.987 160 -63.96108 130 -78.98457 200 -94.9795 190 -103.91892 130 -130.94247 270 -147.94531 110 -165.95604 120 -185.89185 60 - -NAME: 5-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 5-O-methylated flavonoids -INCHIKEY: XRQSPUXANRGDAV-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.803399 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 1000 -61.987 170 -63.96107 240 -78.98458 140 -87.92398 60 -94.9795 210 -103.91891 250 -130.94249 200 -147.94533 70 -185.89186 60 - -NAME: skullcapflavone II -PRECURSORMZ: 373.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GMQFOKBGMKVUQZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C(O)=CC=CC3OC -RETENTIONTIME: -CCS: 189.6266491 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -194.99269 60 -328.02237 200 -343.04578 1000 -344.04904 190 -358.06924 220 - -NAME: skullcapflavone II -PRECURSORMZ: 373.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GMQFOKBGMKVUQZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C(O)=CC=CC3OC -RETENTIONTIME: -CCS: 189.6266491 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -94.9795 90 -96.95879 60 -133.02832 60 -151.97395 60 -169.01324 110 -194.99271 190 -213.01883 50 -269.00906 50 -272.03265 80 -285.00388 130 -300.02747 500 -301.03085 80 -328.02237 1000 -329.02579 180 -343.04578 940 -344.04904 170 - -NAME: skullcapflavone II -PRECURSORMZ: 373.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GMQFOKBGMKVUQZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C(O)=CC=CC3OC -RETENTIONTIME: -CCS: 189.6266491 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -65.00195 70 -79.95602 140 -79.98903 550 -94.9795 190 -96.95882 160 -109.99966 60 -117.03336 110 -123.97894 140 -124.98679 160 -132.02042 160 -133.02832 360 -135.00758 50 -137.99471 90 -147.04402 150 -151.974 1000 -153.98973 290 -157.02846 130 -166.99759 80 -169.01335 180 -169.02849 330 -179.96921 660 -183.01123 60 -184.0522 180 -185.02361 380 -187.03928 50 -194.99272 280 -201.01863 320 -213.01872 580 -214.02217 70 -215.03436 80 -228.04228 70 -229.01364 140 -241.01395 180 -257.00888 630 -258.01239 90 -269.00891 230 -272.03253 120 -285.00391 630 -286.00735 100 -300.02731 460 -301.0307 70 -328.02219 190 - -NAME: 2'-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 2'-O-methylated flavonoids -INCHIKEY: YEHDMSUNJUONMW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 164.747899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0125 70 -61.987 80 -223.02785 140 -255.23288 1000 -256.2363 170 - -NAME: 2'-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 2'-O-methylated flavonoids -INCHIKEY: YEHDMSUNJUONMW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 164.747899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0125 170 -61.98701 250 -79.95603 110 -91.02081 50 -94.97954 80 -96.95885 150 -223.02805 340 -224.02783 50 -255.23282 1000 -256.23621 180 -265.14789 60 - -NAME: 2'-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 2'-O-methylated flavonoids -INCHIKEY: YEHDMSUNJUONMW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 164.747899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 570 -61.987 1000 -63.96108 160 -74.98946 520 -79.95605 660 -80.96385 120 -91.02075 120 -93.00004 200 -94.97955 290 -96.95882 750 -149.0085 250 -184.00095 70 -206.99657 90 -223.02794 310 - -NAME: 6-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: XZQLSABETMKIGG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.217899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 80 -61.987 710 -79.95605 70 -94.97953 100 -96.95879 70 -152.91037 50 -184.00087 70 -197.90587 120 -198.90352 50 -223.02788 200 -255.23293 1000 -256.23633 180 -265.14798 60 - -NAME: 6-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: XZQLSABETMKIGG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.217899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 110 -61.987 1000 -79.95604 150 -94.97953 130 -96.95879 150 -106.91721 70 -184.00085 160 -223.02791 220 -255.23294 450 -256.23636 80 - -NAME: 6-Methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 6-O-methylated flavonoids -INCHIKEY: XZQLSABETMKIGG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.217899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01249 90 -61.987 1000 -74.98946 90 -79.95605 260 -94.97953 130 -96.95879 170 -106.9172 100 -184.0009 60 -223.0278 50 - -NAME: cirsimaritin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ZIIAJIWLQUVGHB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 173.9785701 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -78.98457 150 -94.97954 180 -269.0455 60 -283.02475 1000 -284.02823 160 -297.04041 170 -298.04813 690 -299.05154 120 -313.0719 170 - -NAME: cirsimaritin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ZIIAJIWLQUVGHB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 173.9785701 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98457 100 -94.97948 130 -255.02956 80 -269.04541 50 -283.02438 1000 -284.02798 170 -297.04007 160 -298.04742 120 - -NAME: cirsimaritin -PRECURSORMZ: 313.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ZIIAJIWLQUVGHB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 173.9785701 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01247 110 -63.96107 430 -65.0019 170 -78.98456 300 -79.95599 100 -91.0176 70 -94.97952 530 -103.91891 100 -117.03329 1000 -118.03662 80 -135.00751 400 -136.98686 120 -143.04912 60 -151.00256 70 -159.0441 110 -163.00264 990 -164.00594 80 -164.98196 350 -166.90968 60 -183.01131 180 -183.04424 360 -185.02351 110 -211.03938 140 -227.03442 360 -255.02971 820 -256.03293 130 -269.04553 130 -283.0246 840 -284.02795 140 -297.04031 210 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.5574033 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01248 600 -61.98701 520 -63.96108 250 -78.98458 700 -79.95601 60 -94.97952 1000 -96.95882 90 -103.91895 160 -104.9268 60 -110.95673 450 -120.95007 80 -130.94249 340 -145.966 130 -146.97389 120 -147.94534 130 -152.89397 110 -158.93808 80 -165.95609 310 -168.88904 160 -185.89189 110 -190.96419 80 -205.85912 60 -210.89999 60 -247.17012 110 -247.83876 90 -255.23268 330 -256.23611 60 -264.16034 120 -265.14792 60 -283.26413 230 -284.84491 90 -286.84253 50 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.5574033 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014111; 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-147.94533 90 -152.89394 80 -166.90965 70 -168.88904 90 -178.05006 130 -183.01132 60 -185.89185 160 - -NAME: 7-Methoxyflavonol -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: IPRIGHIBTRMTDP-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 173.2193033 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95881 720 -224.0475 60 -239.0347 130 -252.0426 500 -253.04596 80 -265.14789 1000 -266.15118 280 -267.03027 80 -267.06619 200 -267.14178 80 -269.04562 60 -269.24857 130 - -NAME: 7-Methoxyflavonol -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: IPRIGHIBTRMTDP-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 173.2193033 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95881 1000 -98.95464 80 -195.04445 70 -239.0347 80 -252.04262 290 -265.14786 240 -266.15128 70 - -NAME: 7-Methoxyflavonol -PRECURSORMZ: 267.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: IPRIGHIBTRMTDP-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 173.2193033 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.00192 60 -79.956 90 -96.95882 1000 -98.95464 80 -117.03341 50 -195.04442 100 -252.04263 50 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98701 60 -94.97954 70 -267.03009 300 -268.03357 50 -283.26434 80 -297.15305 290 -298.1564 50 -311.16885 1000 -312.17206 190 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98701 80 -94.97954 100 -96.95884 70 -183.01129 340 -239.03482 80 -267.03009 390 -268.03348 60 -297.15305 260 -311.16885 1000 -312.17209 190 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98703 60 -79.95603 70 -94.97955 60 -96.95882 50 -136.98688 60 -183.01131 1000 -184.01488 60 -197.02719 50 -239.03482 150 -311.16888 70 - -NAME: flavone -PRECURSORMZ: 221.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O2 -Ontology: Flavones -INCHIKEY: VHBFFQKBGNRLFZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 150.667622 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.0125 90 -63.96112 140 -78.98461 200 -79.95605 310 -80.96387 120 -94.97956 60 -96.95885 170 -98.95466 80 -110.95683 230 -112.95258 170 -116.92733 60 -143.90048 70 -158.8922 60 -158.93811 120 -159.89294 100 -160.89183 80 -162.83817 240 -164.83525 50 -174.88008 70 -175.87897 50 -176.83623 90 -205.89319 60 -206.85249 70 -207.85135 50 -220.00121 70 -220.14644 280 -221.00966 60 -221.15451 220 -221.99863 60 -223.02795 1000 - -NAME: flavone -PRECURSORMZ: 221.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O2 -Ontology: Flavones -INCHIKEY: VHBFFQKBGNRLFZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 150.667622 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.0125 110 -63.96112 250 -74.98949 50 -78.98461 240 -79.95605 670 -80.96387 210 -93.00011 90 -94.97956 80 -96.95885 230 -98.95469 100 -99.92453 70 -110.95682 300 -112.95258 220 -116.92733 110 -142.89012 80 -143.88898 60 -143.90038 60 -149.00861 60 -158.89221 50 -158.93816 70 -159.89294 90 -160.89182 70 -162.83815 280 -164.83522 60 -173.8795 70 -174.8801 120 -175.87891 90 -176.83624 80 -205.12288 70 -215.84544 50 -220.14644 270 -221.15451 260 -223.028 1000 - -NAME: flavone -PRECURSORMZ: 221.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O2 -Ontology: Flavones -INCHIKEY: VHBFFQKBGNRLFZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 150.667622 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.0125 110 -63.96112 350 -74.98947 190 -78.95777 90 -78.98462 170 -79.95605 1000 -80.96387 220 -81.95186 50 -93.00009 320 -94.97955 80 -95.93325 50 -96.95885 230 -98.95466 90 -99.92452 160 -110.95683 240 -112.95258 180 -115.91956 60 -116.92735 130 -141.88937 80 -142.89012 130 -143.88893 100 -148.05202 80 -149.00859 290 -159.89293 50 -162.83817 150 -173.8795 90 -174.88008 150 -175.87895 110 -205.12286 180 -206.99655 90 -220.14648 60 -221.15445 100 -223.02806 190 - -NAME: Luteolin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.2644 70 -285.04044 1000 -286.04395 160 - -NAME: Luteolin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.02831 210 -149.02335 60 -151.00266 190 -175.03928 90 -199.03954 80 -217.05009 60 -285.04031 1000 -286.04391 160 - -NAME: Luteolin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -65.00194 130 -83.01254 60 -107.01266 160 -133.02832 1000 -134.03168 80 -149.02335 80 -151.00266 160 -175.03931 100 -199.03961 60 -285.04041 60 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: 3-O-methylated flavonoids -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -255.02982 70 -271.02493 140 -297.15308 70 -300.02753 1000 -301.03091 170 -311.16882 280 -312.17197 50 -325.18439 250 -326.18774 50 -339.19992 120 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: 3-O-methylated flavonoids -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -94.97955 90 -183.01134 450 -243.02948 110 -255.0298 430 -256.03323 70 -271.02493 910 -272.02847 150 -297.15298 90 -300.02731 1000 -301.03088 170 -311.16858 420 -312.17194 80 -325.18411 440 -326.18759 90 -339.19958 230 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: 3-O-methylated flavonoids -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95601 60 -94.97956 90 -108.02043 50 -148.01549 70 -183.01131 1000 -184.0136 50 -197.02716 60 -227.03467 70 -243.02974 250 -255.02974 300 -271.02481 790 -272.02838 120 - -NAME: isokaempferide -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3-O-methylated flavonoids -INCHIKEY: VJJZJBUCDWKPLC-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 168.0862175 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -227.03444 90 -255.02971 270 -256.03574 70 -283.26419 190 -284.03247 1000 -285.03598 160 -297.15289 120 -299.05609 60 -311.1687 440 -312.17191 80 - -NAME: isokaempferide -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3-O-methylated flavonoids -INCHIKEY: VJJZJBUCDWKPLC-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 168.0862175 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -96.9588 80 -183.01125 190 -227.03453 490 -228.03789 70 -255.0296 1000 -256.03372 180 -283.0246 70 -283.26401 70 -284.03238 710 -285.03583 120 -297.15262 130 -311.16837 520 -312.17184 100 - -NAME: isokaempferide -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 3-O-methylated flavonoids -INCHIKEY: VJJZJBUCDWKPLC-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 168.0862175 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.95599 70 -96.95879 120 -183.01123 870 -183.0442 80 -211.0394 70 -227.03439 990 -228.03796 140 -255.02974 1000 -256.03311 150 -311.16876 50 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01248 230 -61.98701 180 -78.9846 130 -79.95605 90 -94.97953 310 -96.95883 210 -110.95673 90 -151.00266 210 -178.9977 50 -245.04526 140 -265.14798 120 -283.26428 500 -284.2677 100 -285.04037 1000 -286.04428 180 -293.17926 80 -297.15298 670 -298.15637 130 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01249 340 -61.98702 280 -63.96109 80 -78.98461 170 -79.95605 250 -93.03329 90 -94.97953 470 -96.95882 590 -107.01261 120 -110.95673 150 -151.00262 360 -152.01086 60 -166.9097 110 -183.01125 230 -229.05025 60 -245.0453 110 -255.02963 70 -265.14786 50 -283.26428 260 -285.04041 1000 -286.04425 180 -293.17905 50 -297.15298 770 -298.15637 140 - -NAME: kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01249 380 -61.98701 290 -63.02266 80 -63.96109 160 -65.00195 200 -78.9846 110 -79.95605 480 -80.96389 60 -83.01251 120 -93.0333 190 -94.97952 470 -96.95882 760 -103.91896 70 -107.01262 160 -110.95674 130 -117.03336 90 -143.04907 70 -151.00262 160 -152.91655 60 -159.0442 70 -161.02338 50 -166.90971 110 -183.01126 1000 -184.0148 50 -187.03915 50 -285.04041 70 -297.15295 90 - -NAME: baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01248 530 -61.98701 160 -63.9611 150 -78.98459 450 -83.0125 70 -94.97952 1000 -103.91895 100 -110.95674 210 -111.00751 70 -130.9425 460 -143.03387 50 -145.966 170 -146.97398 50 -147.94534 160 -152.89397 90 -158.93808 70 -165.95607 350 -168.88901 170 -185.89188 90 -189.95631 50 -207.96707 50 -210.90004 80 -247.83876 70 -255.23277 360 -256.23618 60 -264.1604 70 -269.04544 70 -283.26425 400 -284.26767 80 -285.04037 280 - -NAME: baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01248 660 -61.987 170 -63.96109 230 -78.98457 400 -79.956 60 -83.01253 90 -87.92399 70 -93.9717 60 -94.97953 1000 -96.95881 80 -103.91896 140 -110.95672 230 -130.9425 510 -143.04909 50 -145.96602 50 -147.94533 210 -152.89395 100 -165.95607 200 -166.90965 80 -168.88904 170 -178.05 50 -185.89186 140 -255.23268 90 -283.26413 160 -285.04037 180 - -NAME: baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01248 830 -61.98701 170 -63.96109 440 -65.00195 50 -78.98458 280 -79.95602 240 -83.0125 120 -87.92399 90 -93.97171 80 -94.97953 1000 -96.95882 120 -99.9245 80 -103.91896 330 -104.92681 100 -110.95673 280 -130.94252 300 -133.02831 140 -145.02835 50 -147.94533 100 -152.89395 70 -166.90968 100 -168.88904 100 -178.05009 100 -185.89186 150 - -NAME: chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05037 1000 -254.05377 160 - -NAME: chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01249 60 -63.02267 50 -209.06024 80 -253.05042 1000 -254.0538 170 - -NAME: chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 300 -63.02266 1000 -63.96111 60 -65.00192 440 -89.00198 70 -94.97958 80 -101.03843 90 -107.01263 270 -115.05417 50 -119.049 200 -130.94257 130 -143.04912 610 -144.05252 70 -145.02844 290 -151.0027 90 -165.06996 90 -167.04921 80 -180.05714 60 -181.06541 80 -209.0605 100 -253.05057 470 -254.05391 80 - -NAME: 3-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0125 80 -61.987 170 -79.95603 60 -94.97954 160 -96.9588 160 -223.02783 390 -224.02763 70 -255.23289 1000 -256.23627 170 - -NAME: 3-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 200 -61.987 450 -63.96108 70 -64.96891 50 -74.98945 100 -79.95603 210 -80.96382 60 -91.02077 90 -94.97955 370 -96.9588 360 -110.95676 60 -110.97448 70 -130.94252 60 -223.02786 860 -224.02779 150 -225.02414 90 -255.23294 1000 -256.2363 170 - -NAME: 3-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.97432 90 -59.0125 360 -61.98699 1000 -63.96108 260 -64.96893 110 -74.98946 670 -78.98463 70 -79.95604 840 -80.96389 150 -91.02076 130 -93.00001 240 -93.03327 90 -94.97954 730 -96.95879 790 -110.95678 100 -110.97449 130 -130.94254 70 -141.00058 80 -149.00853 390 -152.91658 110 -206.99638 120 -223.02782 440 -224.02826 60 - -NAME: galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.23294 170 -269.04559 1000 -270.04901 160 -283.26422 220 - -NAME: galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.23291 60 -269.04562 1000 -270.04904 160 -283.26422 130 - -NAME: galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.0125 160 -63.02268 130 -65.00192 230 -67.01759 70 -79.95603 200 -83.01251 200 -91.0176 90 -94.97951 80 -96.95888 180 -101.03842 130 -107.01257 90 -108.02048 180 -115.05411 140 -117.03333 110 -127.05414 80 -135.00764 120 -139.0542 120 -141.03343 90 -141.06984 240 -143.04907 440 -145.0284 170 -145.06483 60 -151.00266 60 -155.0493 120 -167.04924 140 -169.06496 480 -171.0442 480 -173.06 70 -185.05988 110 -195.04434 280 -197.06023 180 -198.03162 160 -199.03951 120 -211.0397 260 -213.05528 240 -223.03961 270 -224.04631 70 -227.0347 110 -239.03476 150 -252.04274 100 -269.04559 1000 -270.04904 150 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.98458 120 -94.97955 120 -283.02502 50 -284.03256 1000 -285.0358 160 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -63.96107 70 -78.98456 150 -94.97952 150 -136.98685 200 -212.04738 50 -283.02475 160 -284.03238 1000 -285.03595 160 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01247 120 -63.96107 370 -65.00189 1000 -78.98458 260 -79.95602 70 -94.97949 360 -103.91892 60 -108.0204 60 -117.03332 160 -136.98686 680 -158.03627 60 -163.00267 90 -164.01068 70 -183.01129 80 -183.04428 170 -184.0528 60 -185.02348 80 -186.03152 120 -199.03932 60 -200.04736 100 -211.03946 130 -212.04758 120 -227.0345 180 -228.04195 50 -255.02968 120 -283.02463 200 -284.03204 170 - -NAME: Pinoquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: Flavonols -INCHIKEY: DTFXGVGIKNSCQQ-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 171.1476224 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -121.02833 270 -165.01845 1000 -166.02158 80 -193.01366 430 -287.05627 50 -315.05096 830 -316.05457 150 - -NAME: Pinoquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: Flavonols -INCHIKEY: DTFXGVGIKNSCQQ-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 171.1476224 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.01761 150 -97.02825 50 -121.02831 590 -149.02336 60 -165.01846 1000 -166.02144 80 -193.01363 220 -315.05106 180 - -NAME: Pinoquercetin -PRECURSORMZ: 315.051025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: Flavonols -INCHIKEY: DTFXGVGIKNSCQQ-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 171.1476224 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -65.00195 140 -77.03836 310 -79.01761 1000 -93.03331 230 -97.02825 210 -109.02828 230 -121.02833 990 -122.03166 70 -137.02327 80 -139.03897 130 -149.02341 110 -165.0184 420 -185.00731 90 - -NAME: santin -PRECURSORMZ: 343.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DWZAJFZEYZIHPO-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.9254224 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 80 -183.01126 70 -285.04034 90 -285.18588 70 -313.03525 150 -325.18423 1000 -326.18759 200 -328.05884 160 -339.19971 640 -340.20309 140 - -NAME: santin -PRECURSORMZ: 343.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DWZAJFZEYZIHPO-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.9254224 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 100 -96.95882 100 -183.01122 900 -184.019 80 -197.02705 60 -270.01691 260 -271.02136 50 -285.04034 220 -313.03534 130 -325.1839 1000 -326.18726 200 -339.19955 750 -340.20291 150 - -NAME: santin -PRECURSORMZ: 343.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DWZAJFZEYZIHPO-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 181.9254224 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04894 50 -183.01126 1000 -184.01431 70 -197.02696 60 -270.017 140 - -NAME: wogonin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 8-O-methylated flavonoids -INCHIKEY: XLTFNNCXVBYBSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C=C(O)C12)C=3C=CC=CC3 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-183.01134 1000 -184.01443 70 -197.02711 70 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 192.1031805 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 80 -78.98459 70 -94.97953 300 -166.90973 60 -168.88904 50 -188.94836 50 -271.02493 120 -299.01953 1000 -300.02316 170 -311.16885 230 -314.04318 800 -315.04672 140 -325.18436 210 -339.19992 130 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 329.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 192.1031805 -IONMODE: Negative 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LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 207.9903438 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0125 210 -79.95602 60 -94.97954 130 -96.95879 180 -110.95677 60 -171.8873 50 -244.03748 70 -254.85611 60 -256.03754 90 -272.03259 60 -283.02463 60 -284.03256 200 -285.00415 130 -285.03888 70 -300.02744 140 -301.03397 50 -312.02747 70 -313.03519 90 -315.05127 150 -328.02231 60 -329.03 120 -343.04568 1000 -344.0495 190 -361.00232 110 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 207.9903438 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014268; origin=Vaniya/Fiehn Natural 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-151.00261 340 -153.01823 80 -163.0027 50 -169.01328 130 -183.0112 50 -268.03784 80 -281.24857 60 -283.26431 610 -284.26773 120 -285.04034 830 -286.04395 140 -297.15295 280 -298.15631 50 -301.03537 80 -311.16873 1000 -312.17206 190 -325.18427 810 -326.18768 60 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: 175.8692845 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01249 400 -63.96108 200 -65.00192 70 -78.98457 450 -79.95605 70 -83.0125 80 -94.9795 590 -96.95879 70 -103.91894 70 -107.01257 150 -110.9567 150 -125.02316 270 -133.02831 230 -135.00758 60 -149.02338 200 -151.00253 530 -153.01816 70 -163.00266 60 -169.01321 90 -175.03909 70 -183.01125 570 -184.0197 70 -199.03938 60 -268.03754 60 -283.26404 210 -285.04037 480 -286.0437 80 -297.15262 250 -311.16843 1000 -312.17188 190 -325.1839 910 -326.18732 60 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: 175.8692845 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 150 -63.96108 140 -65.00193 110 -78.98457 100 -79.95599 90 -83.01249 70 -94.97951 200 -107.01257 90 -133.02831 240 -149.02341 50 -151.00253 90 -183.01123 1000 -197.02705 60 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 70 -94.97954 160 -215.03435 50 -312.02744 130 -315.01443 980 -316.01779 160 -325.18399 190 -329.03006 80 -330.03784 1000 -331.04129 180 -339.19965 120 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 130 -94.97951 180 -130.94249 70 -133.02829 70 -178.9977 100 -183.01128 110 -187.03934 60 -215.03432 380 -243.02951 80 -259.02457 60 -286.01175 50 -287.01962 180 -312.0274 80 -315.0145 1000 -316.01776 170 -325.18396 90 -329.03 60 -330.03775 170 -339.19952 60 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01248 390 -63.96108 90 -78.98459 70 -79.95602 110 -87.92399 80 -94.9795 300 -95.01255 60 -103.91891 160 -123.00755 200 -124.98684 60 -130.94247 130 -133.02831 1000 -134.0316 80 -151.00255 390 -151.97401 70 -159.04416 70 -168.88902 90 -178.99765 460 -180.97708 90 -183.01123 760 -185.89189 60 -187.03923 660 -188.04265 80 -197.02629 60 -201.01863 190 -203.03439 100 -213.01883 60 -215.03445 500 -216.03795 60 -241.01405 50 -243.02957 60 -259.02454 70 -287.01959 90 -315.0144 60 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -133.02832 170 -135.00764 100 -269.0455 1000 -270.04907 160 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -91.01765 80 -133.02831 1000 -134.03166 80 -135.00764 370 -153.0183 80 -197.06012 80 -201.0551 70 -213.05521 90 -225.05536 90 -227.03462 70 -241.05046 110 -269.04553 780 -270.0491 120 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -91.01766 200 -133.02838 1000 -134.03171 80 -135.00761 120 -211.03961 50 -213.05522 60 - -NAME: 4'-methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -57.97433 120 -59.01248 780 -61.98697 1000 -63.96106 120 -78.98458 320 -79.95601 50 -94.97952 280 -96.95876 120 -103.91892 360 -104.92672 60 -120.95001 50 -130.94252 490 -145.96609 240 -147.94533 150 -149.91214 160 -152.89404 70 -165.95602 450 -185.89194 50 -189.95618 100 -190.96434 80 -197.90579 80 -207.96695 90 -223.02779 170 -233.15427 80 -255.23273 610 -256.23608 110 -265.14795 180 - -NAME: 4'-methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.97431 110 -59.01249 970 -61.98699 1000 -63.96107 230 -78.9846 340 -79.95603 100 -87.924 90 -94.97953 360 -96.95878 250 -103.91894 480 -104.92679 60 -130.94252 630 -145.96606 90 -147.94533 240 -149.91206 60 -152.8941 80 -165.95602 300 -166.90959 50 -168.88913 50 -184.00093 50 -185.89207 90 -223.02779 160 -233.15408 90 -255.23283 270 -265.14783 90 - -NAME: 4'-methoxyflavone -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.97432 150 -59.01249 850 -61.98699 1000 -63.96106 290 -74.98946 50 -78.98463 170 -79.95604 150 -87.92403 90 -94.97954 230 -96.95879 250 -103.91895 700 -104.92677 70 -106.91722 60 -122.89288 60 -130.94252 310 -147.94533 110 -165.95601 50 -185.89169 50 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 70 -78.98457 150 -94.97956 190 -269.04556 60 -283.0246 1000 -284.02814 170 -297.04037 170 -298.04785 930 -299.05151 160 -313.07162 280 -314.0752 50 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98457 90 -94.97952 110 -255.02974 50 -269.0455 50 -283.02469 1000 -284.02798 170 -297.04034 160 -298.04764 170 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 150 -61.987 100 -63.96106 280 -65.00192 100 -78.98457 210 -79.95599 70 -94.97953 390 -103.91891 80 -117.0333 610 -118.03668 50 -135.00754 240 -136.98686 80 -151.00258 60 -159.04411 70 -163.00262 760 -164.00589 60 -164.98196 240 -183.01129 130 -183.04428 230 -185.02348 80 -211.03944 100 -227.03445 270 -255.02974 730 -256.03317 110 -269.0455 120 -283.02475 1000 -284.02805 160 -297.04037 230 - -NAME: 5,6,2'-Trimethoxyflavone -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: IQWXFMQSQNSHKI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C(OC)=C12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 185.1867251 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97953 60 -183.01131 70 -297.15298 260 -311.16876 960 -312.17191 190 -325.18423 1000 -326.18762 210 - -NAME: 5,6,2'-Trimethoxyflavone -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: IQWXFMQSQNSHKI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C(OC)=C12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 185.1867251 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97952 90 -183.01126 710 -184.01909 80 -297.15271 190 -311.16846 850 -312.17191 170 -325.18399 1000 -326.18732 200 - -NAME: 5,6,2'-Trimethoxyflavone -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: IQWXFMQSQNSHKI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C(OC)=C12)C=3C=CC=CC3OC -RETENTIONTIME: -CCS: 185.1867251 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95601 50 -183.01125 1000 -184.01485 70 -197.02713 60 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -78.98459 70 -94.97958 100 -151.00269 70 -163.00273 50 -183.01126 50 -283.26437 160 -285.04041 490 -286.04398 80 -297.15292 280 -298.15628 50 -311.1687 1000 -312.17209 190 -325.1842 880 -326.18759 60 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 50 -78.98457 70 -94.97954 120 -133.02832 120 -151.00258 140 -163.0027 50 -183.01132 590 -184.01953 70 -285.04041 260 -297.15295 240 -311.16876 1000 -312.17206 180 -325.18427 990 -326.18765 70 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95601 60 -133.02834 140 -183.01123 1000 -197.02711 60 - -NAME: 5-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01249 880 -61.98701 220 -63.96109 380 -64.9689 600 -66.96471 60 -78.98461 260 -92.04928 180 -94.97952 180 -103.91895 100 -122.89298 50 -130.94252 170 -136.04266 140 -141.00049 220 -145.96608 90 -146.09647 230 -147.09976 50 -147.94536 60 -148.11211 320 -149.11539 80 -156.01147 130 -165.95601 180 -212.07449 1000 -213.07802 280 -214.07007 110 -255.23296 120 - -NAME: 5-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 1000 -61.98699 240 -63.96106 650 -64.96889 760 -66.96469 70 -78.98457 250 -92.04924 220 -94.9795 190 -103.9189 120 -122.89293 70 -130.94246 270 -136.04257 180 -141.00038 450 -142.00383 50 -145.96593 50 -146.09637 200 -147.94531 90 -148.11201 140 -156.01135 150 -165.95598 130 -212.07443 270 -213.07788 80 - -NAME: 5-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 730 -61.98698 270 -63.96106 1000 -64.96889 610 -65.95689 80 -66.96468 60 -78.98457 150 -79.95602 60 -92.04923 150 -93.03326 70 -94.97948 220 -103.9189 170 -122.89294 90 -130.94247 180 -141.0004 360 -147.94534 60 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 100 -61.98699 130 -79.95604 90 -94.97952 260 -96.95878 420 -110.95676 60 -212.07455 50 -223.02791 90 -255.23291 1000 -256.2363 170 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 220 -61.98699 360 -63.96109 90 -64.96891 70 -78.9846 60 -79.95603 320 -80.96386 70 -94.97953 580 -96.95879 930 -110.95676 140 -110.97446 100 -130.9425 60 -141.00046 50 -152.91655 60 -160.84129 60 -162.83817 60 -184.00078 60 -193.06514 60 -223.028 170 -255.23289 1000 -256.2363 170 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.97432 50 -59.0125 220 -61.987 420 -63.96108 170 -64.96892 70 -74.98945 70 -79.95604 620 -80.96388 100 -94.97953 600 -96.95879 1000 -110.95676 110 -110.97447 90 -152.91658 100 - -NAME: Nobiletin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: MRIAQLRQZPPODS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 199.735963 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01246 710 -78.98456 80 -94.97949 300 -99.92448 70 -103.91891 110 -104.92674 60 -115.9194 80 -116.92723 80 -142.94295 100 -144.95811 250 -146.93741 210 -174.93306 160 -174.96896 60 -184.95389 100 -186.95299 60 -188.94836 1000 -188.98476 70 -216.98039 80 -232.97491 70 -237.05527 850 -238.05862 140 -260.91483 50 -262.89453 60 -278.88931 70 -279.89728 80 -283.80078 80 - -NAME: Nobiletin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: MRIAQLRQZPPODS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 199.735963 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01245 1000 -72.99174 50 -78.98455 90 -87.92394 60 -94.97948 340 -99.92448 120 -103.91891 140 -104.92672 110 -115.91945 140 -116.92724 80 -130.94247 80 -142.94301 110 -144.95816 470 -146.93745 160 -174.93304 170 -188.94833 400 -193.85986 50 -237.0553 920 -238.05878 140 -279.89719 50 -283.80099 130 - -NAME: Nobiletin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: MRIAQLRQZPPODS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 199.735963 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01246 1000 -63.96106 90 -72.99174 120 -78.98456 60 -79.95599 70 -87.92395 150 -94.97948 300 -99.92448 200 -103.91891 180 -104.92671 100 -115.91945 250 -116.92722 60 -123.94518 70 -130.94247 90 -144.95818 210 -174.93306 70 -193.85991 60 -195.87555 50 -237.0553 610 -238.05881 100 -268.814 50 -283.80106 120 - -NAME: 3-Hydroxy-3',4'-Dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: Flavonols -INCHIKEY: BXLAVJWSFYZDPF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 183.859768 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 100 -91.02075 220 -126.90385 130 -267.02991 270 -281.24854 80 -282.05322 200 -283.26419 740 -284.26764 150 -297.15283 280 -298.15622 50 -311.16861 1000 -312.172 190 -316.73886 90 - -NAME: 3-Hydroxy-3',4'-Dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: Flavonols -INCHIKEY: BXLAVJWSFYZDPF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 183.859768 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0125 130 -74.98945 50 -91.02075 190 -96.95885 160 -126.90383 210 -183.01132 330 -184.01994 50 -211.0397 50 -223.03946 50 -239.03468 70 -267.02994 430 -268.03329 70 -282.05316 60 -283.26425 220 -297.15289 260 -311.16867 1000 -312.17203 200 -316.7388 110 - -NAME: 3-Hydroxy-3',4'-Dimethoxyflavone -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: Flavonols -INCHIKEY: BXLAVJWSFYZDPF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 183.859768 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 80 -74.98945 90 -79.95602 60 -91.02071 70 -96.95885 160 -126.90385 200 -167.04924 130 -183.01132 1000 -184.01511 50 -184.01863 50 -195.0444 90 -211.03963 70 -311.1687 70 - -NAME: Quercetin Pentamethyl Ether -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ALGDHWVALRSLBT-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(OC)=C21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 210.7978697 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -63.96106 50 -78.98457 240 -79.95601 90 -94.97949 1000 -96.95876 90 -110.95673 120 -110.97443 60 -151.00258 190 -164.9668 70 -170.8894 90 -178.99767 60 -211.02412 100 -246.86723 50 -247.83855 120 -271.02481 80 - -NAME: Quercetin Pentamethyl Ether -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ALGDHWVALRSLBT-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(OC)=C21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 210.7978697 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.96106 90 -78.98457 240 -79.956 170 -94.97948 1000 -96.95878 120 -110.95672 100 -110.97443 60 -151.00255 270 -168.88889 80 -170.88939 150 -172.88483 80 -183.01122 100 -185.89185 60 -247.83858 110 - -NAME: Quercetin Pentamethyl Ether -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ALGDHWVALRSLBT-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(OC)=C21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 210.7978697 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01247 60 -63.96106 210 -65.00191 80 -78.98457 180 -79.95601 380 -80.96383 50 -94.97948 1000 -96.95875 130 -103.91891 90 -107.01257 90 -110.95672 90 -110.97443 50 -151.00258 120 -168.88889 100 -170.88942 160 -172.8848 90 -183.01122 200 -185.89186 180 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -117.03342 110 -253.05043 1000 -254.05383 160 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -117.03342 860 -118.03674 70 -133.02835 80 -135.00763 150 -160.01561 150 -209.06044 180 -225.05542 50 -253.05046 1000 -254.05388 160 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -117.03342 1000 -118.03673 80 - -NAME: 6,3'-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LLLIKVGWTVPYAL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3 -RETENTIONTIME: -CCS: 182.7723059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 1000 -61.98698 130 -63.96105 150 -78.98456 590 -94.97948 440 -103.91891 80 -164.96677 100 -178.04997 120 -203.97244 100 -247.17004 90 -264.16025 330 -265.16373 50 -283.26407 80 -284.03232 510 -285.03745 120 - -NAME: 6,3'-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LLLIKVGWTVPYAL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3 -RETENTIONTIME: -CCS: 182.7723059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 1000 -61.98698 130 -63.96105 250 -78.98456 560 -94.97948 440 -103.91891 100 -104.92677 50 -178.04997 310 -203.97246 70 -231.17505 60 -247.17004 80 -264.16025 120 -284.03232 400 -285.03683 80 - -NAME: 6,3'-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LLLIKVGWTVPYAL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3 -RETENTIONTIME: -CCS: 182.7723059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 1000 -61.98696 140 -63.96105 550 -65.00189 120 -78.98455 420 -79.95599 100 -87.92395 80 -94.97948 460 -99.92448 90 -103.91891 160 -115.91944 60 -123.94518 60 -136.98682 120 -178.04999 460 -284.03244 50 - -NAME: Sinensetin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LKMNXYDUQXAUCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 191.9750881 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01249 600 -78.98459 80 -94.97952 190 -99.92447 100 -103.91895 130 -104.92677 60 -115.91948 210 -116.92727 70 -130.9425 240 -142.94304 300 -144.95819 190 -145.96608 120 -146.93747 280 -147.94543 60 -165.95602 230 -174.93312 550 -174.96893 80 -175.93291 60 -186.95309 60 -188.94844 1000 -189.95605 60 -190.96413 70 -207.967 100 -218.9043 70 -220.88358 70 -223.02791 60 -232.97498 60 -260.91501 100 -262.89468 70 -278.88904 70 -279.89725 150 -283.8009 70 -304.90494 60 -322.91568 60 - -NAME: Sinensetin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LKMNXYDUQXAUCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 191.9750881 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01247 1000 -72.99174 50 -78.98457 110 -87.92396 80 -94.97951 260 -99.9245 170 -100.93229 70 -103.91892 240 -104.92676 130 -115.91945 460 -116.91968 50 -116.92722 100 -123.94521 60 -130.94246 400 -142.94301 260 -144.95815 440 -145.96628 70 -146.93744 230 -147.94537 140 -165.95602 210 -174.93307 500 -175.93297 50 -178.8727 60 -188.94843 540 -193.85997 80 -218.90431 70 -220.88359 50 -223.02797 80 -237.88664 60 -260.91507 60 -268.81403 60 -279.89722 60 -283.8009 110 - -NAME: Sinensetin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LKMNXYDUQXAUCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 191.9750881 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 1000 -63.96108 80 -72.99173 100 -78.98458 60 -79.95602 50 -87.92399 140 -94.97952 200 -99.92446 220 -100.9323 70 -103.91893 260 -104.92675 120 -115.91945 640 -116.91966 70 -116.92719 50 -123.94523 100 -130.94252 220 -142.94305 50 -144.95822 220 -146.93755 50 -147.94531 90 -174.93309 100 -193.85989 70 -283.80093 70 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05035 1000 -254.05377 150 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -197.06023 50 -209.06042 70 -225.05547 90 -253.05052 1000 -254.05396 160 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -51.02266 160 -65.00191 50 -67.01757 50 -69.03323 70 -95.0126 240 -101.03839 470 -107.01264 740 -117.03345 50 -123.00762 980 -127.0542 460 -141.06989 190 -151.00266 800 -151.05423 80 -152.00607 50 -152.06229 100 -153.07007 220 -169.01334 100 -169.06499 590 -170.06842 60 -171.08073 70 -180.05739 100 -181.06535 130 -195.04456 50 -196.05225 50 -197.06024 630 -198.06361 80 -208.05246 270 -209.06067 170 -224.04767 90 -225.05545 530 -226.0587 70 -252.04271 210 -253.05061 1000 -254.05409 160 - -NAME: 3,7-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CNDZOPXQZSXGSK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.2963059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01248 330 -61.987 170 -63.96107 260 -78.98457 1000 -94.97949 580 -103.91892 60 -146.97383 90 -164.96678 190 -264.16034 90 -283.26419 60 -284.03241 240 - -NAME: 3,7-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CNDZOPXQZSXGSK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.2963059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 370 -61.987 180 -63.96106 470 -78.98456 1000 -94.97949 590 -102.94747 50 -103.91891 70 -110.95668 50 -146.9738 50 -164.96677 80 -167.91753 50 -178.05 100 -284.03244 190 - -NAME: 3,7-Dimethoxyflavone -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CNDZOPXQZSXGSK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.2963059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 430 -61.987 190 -63.96106 1000 -65.00191 60 -78.98456 730 -79.95599 120 -87.92398 60 -94.97951 610 -103.91893 150 -110.95668 50 -123.94521 70 -136.98686 60 -178.05006 140 - -NAME: 5-Demethylnobiletin -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: DOFJNFPSMUCECH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 211.2581725 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 270 -61.987 520 -89.02309 80 -96.9588 60 -141.01585 80 -194.99283 100 -205.05005 50 -210.01645 80 -283.26413 450 -284.26755 90 -297.15302 120 -311.16885 390 -312.172 80 -325.18439 380 -326.18747 70 -342.0379 1000 -343.04239 230 -357.06155 910 -358.06558 200 -373.05701 50 -381.23096 50 - -NAME: 5-Demethylnobiletin -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: DOFJNFPSMUCECH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 211.2581725 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 250 -61.98699 450 -89.02306 60 -96.95879 180 -183.01126 50 -194.99283 130 -271.02493 80 -283.26416 170 -297.15302 80 -299.01956 140 -311.16885 300 -312.17203 60 -314.04327 150 -325.18442 300 -326.18759 60 -342.03802 1000 -343.04166 210 -357.0618 120 - -NAME: 5-Demethylnobiletin -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: DOFJNFPSMUCECH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 211.2581725 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01249 400 -61.98699 780 -79.95602 170 -79.98904 360 -83.01254 90 -89.02312 50 -96.95879 470 -124.98682 60 -148.987 60 -151.97408 110 -179.96913 180 -183.01131 1000 -184.01822 70 -194.99281 100 -200.01068 70 -202.06323 80 -215.03444 210 -256.00125 220 -271.02496 460 -272.02844 80 -283.99631 90 -299.01971 380 -300.02335 60 -311.16898 90 -314.04321 90 -325.18439 100 -342.03809 90 - -NAME: Hexamethylquercetagetin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CHXSDKWBSFDZEU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 215.5429031 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 720 -94.97951 160 -99.9245 90 -103.91893 90 -104.92676 60 -115.91943 110 -116.92724 90 -142.94298 90 -144.95815 250 -146.93742 200 -174.93311 230 -174.96902 80 -184.95393 170 -186.95294 70 -188.94841 1000 -188.9848 60 -193.85991 50 -216.98042 80 -232.97496 70 -244.97552 60 -278.88943 60 -279.89743 60 -283.80084 120 - -NAME: Hexamethylquercetagetin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CHXSDKWBSFDZEU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 215.5429031 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01247 1000 -72.99174 50 -87.92395 50 -94.9795 200 -99.92449 140 -103.91893 130 -104.92673 110 -115.91947 190 -116.92725 100 -130.94249 70 -142.94305 100 -144.95819 460 -146.93748 160 -174.93306 260 -184.95395 70 -188.94838 400 -193.85989 70 -283.80106 170 - -NAME: Hexamethylquercetagetin -PRECURSORMZ: 401.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CHXSDKWBSFDZEU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 215.5429031 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 1000 -72.99176 120 -87.92397 120 -94.97951 160 -99.9245 220 -103.91892 180 -104.92673 100 -115.91947 340 -116.92722 60 -123.9452 110 -130.9425 80 -144.95821 210 -174.93307 120 -193.85985 60 -268.814 50 -283.80112 140 - -NAME: 3,4',5,6,7-Pentamethoxyflavone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: OWNRDLYPIYHOQK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 207.9968697 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -59.01248 650 -61.98698 60 -78.98457 230 -94.97951 420 -99.9245 170 -100.9323 70 -103.91894 140 -104.92675 70 -115.91946 390 -116.92725 140 -130.94249 200 -142.94302 430 -144.95818 180 -145.96606 100 -146.93747 270 -147.94543 50 -156.95871 60 -158.93794 50 -164.9668 60 -165.95596 200 -174.93309 1000 -174.96878 60 -175.93294 110 -186.95297 60 -188.94841 950 -188.98491 50 -190.96414 50 -207.96689 80 -216.98041 90 -218.90434 50 -220.88364 60 -223.02795 90 -232.97513 60 -260.91519 100 -262.89487 70 -278.88913 70 -279.89722 140 -304.90524 60 -322.91574 60 -327.05087 140 -342.03815 100 -343.04492 70 -357.06174 210 -358.06628 60 -372.08493 110 - -NAME: 3,4',5,6,7-Pentamethoxyflavone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: OWNRDLYPIYHOQK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 207.9968697 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01248 1000 -61.987 70 -63.96107 100 -78.98457 260 -79.95601 50 -87.92397 60 -94.97952 470 -99.92445 260 -100.93229 90 -103.91893 230 -104.92675 120 -115.91944 680 -116.91978 80 -116.92723 150 -123.94522 50 -130.94252 290 -142.94305 330 -144.95822 390 -145.96626 50 -146.93752 200 -147.94534 110 -165.95595 170 -174.93307 810 -175.93295 90 -178.87259 60 -188.94838 460 -193.85994 70 -218.9043 50 -223.02797 90 -237.8866 50 -260.91519 50 -279.89725 50 -283.8009 60 -312.02756 70 -327.01471 60 -342.03796 200 -343.04285 60 -357.06155 80 - -NAME: 3,4',5,6,7-Pentamethoxyflavone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 7-O-methylated flavonoids -INCHIKEY: OWNRDLYPIYHOQK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(OC)C(OC)=C(OC)C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 207.9968697 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01247 930 -63.96106 160 -72.99175 90 -78.98457 140 -79.95601 90 -87.92397 110 -94.9795 330 -99.9245 320 -100.9323 80 -103.91892 240 -104.92673 100 -115.91946 1000 -116.91967 120 -116.92715 90 -123.9452 100 -130.94249 180 -142.94304 70 -144.95818 190 -147.94531 70 -174.93307 170 -183.01123 50 -193.85994 60 -299.01962 50 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.01259 80 -121.02831 170 -151.00264 1000 -152.00589 70 -178.99773 510 -273.04071 80 -301.03546 580 -302.03879 90 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.00192 90 -83.01253 70 -107.01258 240 -121.02831 240 -151.00262 1000 -152.00574 60 -178.9977 240 -301.03552 150 - -NAME: Quercetin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -63.02267 580 -65.00192 1000 -83.01254 540 -93.03329 320 -107.01263 880 -109.02826 150 -121.0283 670 -139.03893 150 -149.02339 110 -151.00267 890 -152.00598 60 -159.04428 50 -161.02342 70 -164.01073 60 -227.03462 50 - -NAME: Acacetin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -268.03763 1000 -269.04114 160 -283.0611 570 -284.06448 100 - -NAME: Acacetin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03781 1000 -269.04117 160 -283.06113 80 - -NAME: Acacetin -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.02268 100 -83.01254 70 -107.0126 130 -151.00266 160 -211.03954 130 -239.03461 190 -240.04259 190 -267.02985 90 -268.03763 1000 -269.04117 160 - -NAME: Apigenin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 160.6521993 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04547 1000 -270.04892 160 - -NAME: Apigenin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 160.6521993 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.01265 60 -117.03341 210 -149.02332 200 -151.00266 250 -225.05539 120 -269.04553 1000 -270.04889 160 - -NAME: Apigenin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 160.6521993 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -63.02269 80 -65.00194 190 -83.01254 80 -107.01265 230 -117.03341 1000 -118.03674 80 -121.02833 70 -149.02333 170 -151.00266 200 -159.04414 60 -269.04559 70 - -NAME: Linalool (+) -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: CDOSHBSSFJOMGT-SNVBAGLBSA-N -SMILES: OC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 136.3389057 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 1000 -61.98701 610 -80.96388 70 -89.02313 250 -93.03332 60 -93.04453 170 -100.93237 130 -115.01961 50 -115.91953 210 -116.9273 90 -119.04906 350 -149.0085 910 -150.00084 50 -150.00809 80 -151.00555 60 -156.01147 80 -157.12238 100 -161.06171 60 -163.03906 50 -165.03989 230 -171.10175 140 -171.13809 70 - -NAME: Linalool (+) -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: CDOSHBSSFJOMGT-SNVBAGLBSA-N -SMILES: OC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 136.3389057 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 1000 -61.987 660 -74.98947 80 -80.96388 70 -89.02312 250 -89.04027 50 -92.04931 60 -93.03327 70 -93.04455 170 -100.93237 140 -115.91955 220 -116.92734 100 -119.04909 260 -149.00854 980 -150.00084 60 -150.00807 80 -151.00551 70 -165.03992 70 -171.10184 60 - -NAME: Linalool (+) -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: CDOSHBSSFJOMGT-SNVBAGLBSA-N -SMILES: OC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 136.3389057 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 850 -61.98701 750 -74.98947 260 -80.96387 70 -89.02311 160 -89.04024 80 -91.02074 120 -92.04925 70 -93.00005 110 -93.03329 100 -93.04453 120 -99.92455 110 -100.93236 110 -115.91955 180 -116.92734 130 -119.04911 90 -149.00856 1000 -150.00798 90 -151.00542 70 - -NAME: Kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04025 1000 -286.0437 160 - -NAME: Kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04028 1000 -286.0437 160 - -NAME: Kaempferol -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 59 -63.02267 380 -65.00192 350 -67.01758 80 -79.01756 50 -83.01251 290 -91.01763 110 -93.03329 990 -95.01255 160 -107.01259 360 -108.02041 250 -109.02821 290 -117.03336 410 -119.01261 70 -119.049 60 -121.02831 70 -123.00756 60 -123.04398 160 -130.04128 80 -131.04913 140 -133.02835 140 -135.00768 180 -137.02333 180 -143.04916 470 -145.02838 360 -151.00266 170 -154.04141 190 -155.04942 180 -156.05722 110 -157.02858 130 -157.065 240 -158.03644 100 -159.04427 500 -161.02353 250 -163.00282 160 -164.0107 130 -167.04936 180 -168.05739 60 -169.06512 140 -171.04433 330 -173.02361 150 -183.0444 210 -184.05238 150 -185.06012 480 -187.03928 540 -195.04448 90 -201.05507 120 -211.03947 370 -213.05518 90 -214.02661 160 -215.03424 100 -227.03452 280 -229.05019 240 -239.03479 380 -240.04147 80 -243.02969 80 -255.02971 210 -268.03766 70 -285.04059 1000 -286.04398 160 - -NAME: APIGENIN DIMETHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZERJKGWTQYMBB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 171.3814216 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01246 1000 -63.96106 70 -78.98456 290 -94.9795 250 -103.91893 90 -104.92673 60 -115.91947 80 -144.95819 120 -146.93748 120 -174.93306 80 -188.94836 280 -203.9724 110 -236.87874 50 -247.17001 110 -283.02478 70 -283.26413 70 -284.03238 100 -285.03995 50 -298.04819 70 - -NAME: APIGENIN DIMETHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZERJKGWTQYMBB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 171.3814216 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 1000 -63.96106 110 -78.98457 260 -94.9795 240 -99.9245 50 -103.91892 110 -104.92673 80 -115.91945 140 -144.95813 170 -146.93744 80 -188.94843 120 -203.97244 60 -231.17505 70 -247.1701 90 -283.02454 120 -284.03186 70 - -NAME: APIGENIN DIMETHYL ETHER -PRECURSORMZ: 297.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZERJKGWTQYMBB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 171.3814216 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01247 1000 -61.98698 50 -63.96106 260 -72.99174 70 -78.98456 210 -79.956 60 -87.92398 110 -94.9795 280 -99.92451 130 -103.91892 170 -104.92675 80 -115.91944 200 -116.92723 50 -123.94518 70 -144.95813 100 - -NAME: Baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04568 1000 -270.04901 160 - -NAME: Baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -136.98694 80 -169.06499 100 -197.0602 90 -223.03969 110 -241.05057 120 -251.03494 90 -269.04565 1000 -270.04892 160 - -NAME: Baicalein -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -65.00192 1000 -67.01761 110 -68.99687 120 -95.01259 250 -96.9918 60 -101.03844 90 -111.00755 160 -123.00763 190 -136.98694 770 -137.99028 60 -139.00258 650 -139.05429 70 -141.06993 290 -143.04916 200 -145.02847 110 -151.05428 140 -157.06493 60 -166.99771 160 -167.04926 350 -169.06497 380 -171.04419 390 -185.06007 90 -195.04445 400 -197.0602 230 -199.03949 80 -213.05524 190 -223.0397 370 -224.04559 60 -241.05051 200 -251.03511 70 -269.04575 270 - -NAME: Chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05042 1000 -254.05383 150 - -NAME: Chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -209.06038 70 -253.05035 1000 -254.05377 160 - -NAME: Chrysin -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02267 1000 -65.00192 450 -89.00197 80 -101.03841 90 -107.01264 270 -115.05411 50 -119.04903 220 -143.04909 600 -144.05251 60 -145.02841 250 -151.00264 80 -165.07007 90 -167.04936 80 -180.05734 50 -181.06535 90 -185.05998 60 -209.06042 140 -253.05045 560 -254.05385 90 - -NAME: Diosmetin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03268 1000 -285.03595 160 -299.05621 140 - -NAME: Diosmetin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03265 1000 -285.03592 160 - -NAME: Diosmetin -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02267 230 -65.00194 110 -83.01253 160 -107.01264 290 -133.02838 80 -134.03627 110 -151.00267 290 -183.01134 160 -183.04436 60 -199.03946 60 -200.04759 60 -211.03947 110 -227.03459 210 -239.03485 50 -255.02989 130 -256.03772 270 -283.02499 70 -284.03265 1000 -285.03604 160 - -NAME: 3-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -180.05725 490 -181.06516 960 -182.06847 130 -193.0652 50 -208.05244 160 -209.06027 600 -210.0636 90 -223.02786 240 -237.05539 1000 -238.0587 160 - -NAME: 3-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -165.07008 60 -179.04948 60 -180.05728 630 -181.06529 1000 -182.06854 140 -193.06519 70 -208.05246 170 -209.06035 410 -210.06372 60 -223.02792 320 -237.05539 300 - -NAME: 3-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.0650961 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -74.98943 260 -79.95599 60 -91.02083 80 -93.00006 80 -117.03339 220 -149.00856 120 -165.07002 170 -179.04955 90 -180.05733 1000 -181.06567 500 -182.06866 70 -197.06013 70 -206.9964 60 -209.06033 90 -223.02803 350 - -NAME: Fisetin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -121.02831 220 -135.00766 560 -149.02342 100 -153.01834 120 -163.00272 350 -229.05032 70 -257.04572 70 -283.2644 130 -285.04056 1000 -286.04391 160 - -NAME: Fisetin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -91.01765 230 -93.0333 50 -121.02831 540 -135.00766 1000 -136.01097 70 -139.03897 110 -149.02345 260 -153.01834 220 -163.00273 250 -211.03952 50 -229.05031 190 -255.02975 50 -257.04581 50 -283.2644 60 -285.04062 700 -286.04395 110 - -NAME: Fisetin -PRECURSORMZ: 285.0404663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -91.01765 1000 -92.02099 50 -93.03329 490 -109.02826 200 -121.02831 870 -122.03166 60 -135.00761 710 -139.03896 350 -148.01555 60 -149.02339 170 -153.01826 140 -183.04456 70 -185.0601 110 -195.04456 50 -211.03966 200 -227.03465 60 -229.05025 140 -239.03471 100 -255.02983 50 -285.04031 60 - -NAME: Galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04544 1000 -270.04886 150 - -NAME: Galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0455 1000 -270.04883 160 - -NAME: Galangin -PRECURSORMZ: 269.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -63.02268 110 -65.00192 120 -67.01756 80 -83.01253 140 -91.01765 90 -101.03842 130 -107.01259 60 -108.02045 180 -115.05409 140 -117.03338 100 -127.05415 90 -135.00763 110 -136.01553 60 -139.05423 110 -141.03351 100 -141.06985 240 -143.04913 410 -145.0284 170 -145.06482 60 -153.06999 50 -154.04144 60 -155.04938 130 -167.04941 140 -169.065 500 -170.06844 50 -171.04436 500 -173.05989 80 -185.06007 130 -195.04442 310 -197.06012 200 -198.03157 170 -199.03966 120 -211.03951 250 -213.05518 270 -223.03969 270 -224.047 80 -227.03458 140 -239.03477 150 -252.04277 110 -269.04553 1000 -270.0491 170 - -NAME: MORIN -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -83.01252 80 -107.01263 140 -125.02323 650 -147.00768 100 -148.01572 60 -149.02338 250 -151.00261 1000 -152.00589 70 -163.00272 180 -187.03934 50 -229.05038 130 -257.04562 50 -273.04056 70 -283.02478 70 -301.03546 570 -302.03879 90 - -NAME: MORIN -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02266 70 -65.00192 200 -83.01252 270 -107.01262 410 -125.02323 660 -147.00769 150 -148.01564 130 -149.02338 550 -151.00261 1000 -152.0058 60 -159.04416 60 -163.00273 190 -187.03931 60 -229.05054 60 -283.02466 60 -301.03543 70 - -NAME: MORIN -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.0332 140 -63.02266 300 -65.00192 1000 -81.03324 90 -83.01252 770 -93.03331 80 -107.01261 570 -109.0283 60 -119.0127 60 -121.02827 130 -125.02324 300 -135.00772 60 -145.02849 80 -147.00766 120 -148.01556 490 -149.02341 840 -150.02672 70 -151.00264 320 -159.04422 90 -163.00273 140 - -NAME: Myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.01265 50 -137.02327 540 -151.00262 930 -152.00587 60 -178.99768 1000 -180.00105 80 -192.00589 60 -287.01978 50 -317.03027 820 -318.0336 130 - -NAME: Myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -65.00191 60 -83.01252 50 -107.01264 180 -109.02827 120 -137.02322 630 -151.00264 1000 -152.00575 70 -165.0184 60 -178.99777 420 -271.0249 60 -317.03 70 - -NAME: Myricetin -PRECURSORMZ: 317.0303039550781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02267 420 -65.00192 650 -81.03328 90 -83.01252 380 -107.01264 680 -109.02827 1000 -110.03165 60 -125.02325 60 -137.02324 970 -138.0266 70 -151.00264 810 -152.00581 50 -155.03394 60 -165.01846 60 -178.99783 60 -271.0249 60 - -NAME: Hieracin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -107.01265 80 -121.02834 170 -151.00266 1000 -152.00594 70 -178.99776 470 -273.04077 80 -285.04059 80 -301.03552 470 -302.03891 80 - -NAME: Hieracin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.02267 50 -65.00194 100 -83.01254 80 -107.01265 260 -121.02834 250 -151.00266 1000 -152.00586 70 -178.99776 220 -301.03555 100 - -NAME: Hieracin -PRECURSORMZ: 301.0353698730469 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02267 560 -65.00195 1000 -74.98948 50 -83.01254 530 -93.03329 320 -107.01265 850 -108.01598 50 -109.02826 130 -121.02834 630 -133.02835 120 -139.039 140 -149.02344 90 -151.00267 790 -161.02338 60 -164.0106 50 -183.01135 260 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01249 440 -63.96111 320 -64.9689 630 -66.96471 60 -92.04928 190 -136.04263 140 -141.00049 220 -146.09645 240 -147.09973 60 -148.11211 330 -149.11539 80 -156.01146 130 -212.07449 1000 -213.07799 290 -214.07007 120 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01245 480 -63.96105 670 -64.96886 1000 -65.95686 60 -66.96466 100 -92.04922 290 -93.03323 60 -130.94244 70 -136.04254 220 -141.00032 550 -142.00385 70 -146.09634 250 -147.09972 60 -148.11197 170 -156.01135 190 -212.07436 350 -213.07793 100 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 370 -63.96106 1000 -64.96887 740 -65.95685 90 -66.96467 70 -92.04921 190 -93.03324 90 -141.00035 420 -142.00391 60 -156.01135 60 - -NAME: 7,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: LCAWNFIFMLXZPQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 157.505052 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -117.03338 90 -135.00757 80 -253.05032 1000 -254.05376 160 - -NAME: 7,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: LCAWNFIFMLXZPQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 157.505052 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.03337 450 -133.02831 100 -135.00755 260 -153.01825 50 -253.05034 1000 -254.05377 160 - -NAME: 7,4'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: LCAWNFIFMLXZPQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 157.505052 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01765 240 -117.03338 1000 -118.0367 80 -133.02831 130 -135.00757 180 -224.04755 50 -253.0504 160 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.03335 120 -135.00758 140 -209.06023 120 -253.05037 1000 -254.05379 160 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01251 110 -91.01766 180 -117.03336 970 -118.03674 80 -133.02835 100 -135.00764 720 -136.01097 50 -153.01837 150 -161.0235 250 -209.06017 400 -210.06349 50 -211.03944 90 -223.02795 60 -253.05043 1000 -254.05379 170 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0125 50 -91.01765 430 -117.03336 1000 -118.03674 80 -133.02827 70 -135.00764 260 -161.02342 110 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavonols -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05037 1000 -254.0538 160 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavonols -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -208.05247 70 -225.05539 50 -253.05038 1000 -254.05382 160 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: Flavonols -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -91.01766 190 -95.01254 50 -108.02049 90 -117.03344 60 -135.00758 130 -152.06216 150 -153.07022 130 -169.06499 190 -180.05734 430 -181.06541 60 -195.04448 640 -196.04774 70 -197.06021 410 -207.04471 80 -208.05252 740 -209.05656 100 -223.03967 440 -224.0472 130 -225.05547 170 -236.04767 270 -253.05042 1000 -254.05377 160 - -NAME: Pectolinarin -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DUXQKCCELUKXOE-CBBZIXHGSA-N -SMILES: O=C1C=C(OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 261.2778429 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.06131 100 -284.03271 200 -298.0484 360 -299.05585 1000 -300.05957 170 -313.0719 250 - -NAME: Pectolinarin -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DUXQKCCELUKXOE-CBBZIXHGSA-N -SMILES: O=C1C=C(OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 261.2778429 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -268.0379 60 -283.02493 350 -283.06119 90 -284.03259 1000 -285.03604 150 -298.04843 460 -299.05588 660 -300.05951 120 - -NAME: Pectolinarin -PRECURSORMZ: 621.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DUXQKCCELUKXOE-CBBZIXHGSA-N -SMILES: O=C1C=C(OC=2C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 261.2778429 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014550; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98705 50 -65.00197 330 -117.03338 130 -135.00772 60 -136.98692 550 -163.00276 210 -164.98199 60 -183.04446 100 -186.03168 70 -200.04747 100 -211.03976 100 -212.04767 140 -227.03461 200 -228.04239 90 -255.02986 340 -256.03531 70 -268.03796 220 -283.0249 950 -284.03238 1000 -285.03613 140 -298.04837 50 - -NAME: 4'-METHOXYFLAVONE -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 1000 -130.94247 140 -145.966 60 -165.95596 120 -231.17503 50 -233.1544 110 -255.2328 60 -264.16043 100 - -NAME: 4'-METHOXYFLAVONE -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 1000 -130.94244 170 -147.9453 60 -165.95602 70 -178.05 60 -231.17508 50 -233.15436 110 -264.16028 60 - -NAME: 4'-METHOXYFLAVONE -PRECURSORMZ: 251.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: OMICQBVLCVRFGN-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=CC12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 170.098899 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01246 1000 -63.96106 70 -103.91892 70 -130.94247 140 -147.94527 50 -178.05002 120 - -NAME: 5-Hydroxy-2',4',7,8-Tetramethoxyflavone -PRECURSORMZ: 357.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: AHUAGKUYEMQHTH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 199.6883381 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -298.01163 60 -313.03543 1000 -314.03891 170 -327.05115 220 -328.05856 1000 -329.06204 190 -339.19962 130 -343.08212 60 - -NAME: 5-Hydroxy-2',4',7,8-Tetramethoxyflavone -PRECURSORMZ: 357.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: AHUAGKUYEMQHTH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 199.6883381 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -270.017 90 -284.03253 60 -285.04041 220 -298.01196 440 -299.01535 80 -312.02771 60 -313.03543 1000 -314.03882 180 -327.05099 140 -328.05865 220 -339.20004 70 - -NAME: 5-Hydroxy-2',4',7,8-Tetramethoxyflavone -PRECURSORMZ: 357.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: AHUAGKUYEMQHTH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 199.6883381 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -61.987 50 -65.00193 90 -132.02057 230 -135.00761 60 -136.98694 180 -147.04411 120 -163.0027 110 -164.98201 80 -165.99005 80 -170.03641 80 -182.03647 60 -183.01135 300 -186.03159 50 -198.0316 180 -214.02661 210 -226.02682 100 -241.01395 70 -242.0219 210 -255.02985 70 -256.03757 70 -257.00916 110 -267.02991 60 -269.00928 210 -270.01712 1000 -271.02057 150 -283.0249 60 -284.03265 110 -285.04047 140 -298.01184 590 -299.01553 90 -312.02737 60 -313.03528 80 - -NAME: Tangeritin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: ULSUXBXHSYSGDT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 191.8668883 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01248 540 -61.98699 70 -78.98458 200 -94.97951 440 -99.92447 170 -100.93228 60 -103.91891 140 -104.92678 70 -115.9194 370 -116.92723 130 -130.9425 160 -142.94298 310 -144.95821 170 -145.96617 80 -146.93747 250 -149.00844 70 -156.95883 50 -164.96678 50 -165.95604 170 -174.93306 1000 -175.933 110 -186.95294 60 -188.9483 980 -207.96693 70 -216.98033 90 -220.88342 50 -223.02779 160 -247.8387 50 -260.91516 70 -262.89493 60 -278.88934 60 -279.89728 130 -327.05103 50 - -NAME: Tangeritin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: ULSUXBXHSYSGDT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 191.8668883 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -59.01247 1000 -61.98698 80 -63.96106 100 -72.99175 70 -78.98457 260 -79.95602 90 -80.96384 60 -87.92397 60 -94.97951 550 -96.95879 50 -99.92449 280 -100.9323 80 -103.91892 280 -104.92675 150 -115.91944 820 -116.91971 90 -116.92722 170 -123.9452 70 -130.94244 290 -142.94299 290 -144.95815 430 -146.93742 230 -147.94537 110 -149.00838 70 -165.95604 160 -168.88907 70 -174.93309 930 -175.93289 100 -178.87267 60 -183.01126 100 -185.89186 50 -188.94843 540 -193.85994 90 -212.87851 50 -218.90428 50 -223.02791 200 -237.88651 60 -247.83859 60 -279.89722 50 -283.80084 70 - -NAME: Tangeritin -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: ULSUXBXHSYSGDT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 191.8668883 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01248 830 -61.98698 60 -63.96106 160 -72.99174 100 -78.98457 130 -79.95601 130 -87.92398 110 -93.00003 50 -94.97951 380 -99.9245 320 -100.9323 60 -103.91892 280 -104.92677 110 -115.91943 1000 -116.91962 110 -116.92716 80 -123.94518 120 -130.94244 150 -142.94301 50 -144.95815 190 -147.94533 60 -168.88901 60 -174.93309 170 -183.01126 140 -185.89188 80 -193.85992 60 -223.02786 70 - -NAME: Primuletin -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 170 -61.98701 160 -91.02078 70 -212.07457 80 -223.02783 1000 -224.02771 170 -225.02423 100 -227.20131 110 -241.21701 160 -242.17586 50 -253.21715 140 -255.23288 940 -256.2363 170 - -NAME: Primuletin -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01251 230 -61.98701 230 -64.96893 60 -74.98946 110 -91.02077 110 -149.00858 50 -184.00096 70 -223.02783 1000 -224.02766 170 -225.02419 100 -241.21696 70 -253.21719 60 -255.23288 550 -256.23645 90 - -NAME: Primuletin -PRECURSORMZ: 237.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 161.18603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01251 420 -59.96594 60 -61.98701 470 -63.96111 190 -64.96893 150 -74.98947 1000 -79.95603 140 -91.02074 210 -93.00005 360 -131.08148 70 -141.00056 100 -149.00859 590 -184.00085 80 -206.99643 180 -223.02792 690 -224.02797 100 -225.02449 70 - -NAME: Chrysin Dimethyl Ether -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: JRFZSUMZAUHNSL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 167.5502733 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 920 -61.98697 150 -63.96105 190 -78.98456 770 -94.97949 600 -103.91891 120 -104.92673 60 -146.9375 60 -146.97388 70 -158.93797 60 -164.96678 130 -178.05 130 -203.97238 70 -236.87875 60 -247.16997 90 -264.16049 340 -265.16397 60 -269.21228 60 -283.2641 100 -284.03253 1000 -285.0372 210 -299.05615 80 - -NAME: Chrysin Dimethyl Ether -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: JRFZSUMZAUHNSL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 167.5502733 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 1000 -61.98697 160 -63.96106 340 -78.98456 760 -87.92396 60 -94.97948 640 -99.92448 70 -103.91891 170 -104.92674 80 -136.98677 90 -178.04997 340 -231.175 60 -247.17007 90 -264.16034 130 -284.03235 860 -285.03668 160 - -NAME: Chrysin Dimethyl Ether -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: JRFZSUMZAUHNSL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 167.5502733 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF014586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 1000 -61.98697 180 -63.96106 740 -65.0019 230 -78.98455 570 -79.95599 150 -87.92395 120 -94.97948 670 -99.92448 120 -103.91891 250 -104.92672 70 -115.91945 80 -123.94518 80 -136.98683 230 -178.05 520 -227.03438 50 -284.03247 100 - -NAME: Cymarine -PRECURSORMZ: 547.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O9 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XQCGNURMLWFQJR-ZNDDOCHDSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 217.9203427 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98456 90 -85.02815 250 -94.97952 110 -341.21173 70 -385.20169 1000 -386.20514 230 -547.2915 800 -548.29474 250 - -NAME: Cymarine -PRECURSORMZ: 547.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O9 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XQCGNURMLWFQJR-ZNDDOCHDSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 217.9203427 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.03319 70 -59.01247 50 -63.96107 70 -78.98455 160 -83.0489 50 -85.02812 840 -94.97946 230 -96.95876 80 -135.08032 60 -179.07045 60 -341.21173 190 -367.19101 80 -385.20166 1000 -386.20517 230 -547.29156 170 -548.29462 50 - -NAME: Cymarine -PRECURSORMZ: 547.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O9 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XQCGNURMLWFQJR-ZNDDOCHDSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(OC)C3)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 217.9203427 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03319 170 -59.01247 60 -61.98699 50 -63.96107 120 -78.98454 160 -83.0125 50 -83.04888 120 -84.02032 60 -85.02812 1000 -94.97946 290 -96.95876 110 -97.02812 80 -135.08032 130 -179.07048 70 -287.16498 60 -341.21182 90 -385.20163 160 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: Triterpene saponins -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -80.96381 50 -89.02303 160 -101.02305 330 -109.02819 50 -113.02312 140 -119.03368 110 -127.03879 90 -143.03375 140 -161.04442 240 -163.06006 100 -179.05501 80 -205.07101 50 -247.08183 220 -289.09265 90 -307.10333 140 -421.22635 160 -581.38452 60 -617.40613 170 -618.40918 50 -761.44879 130 -762.4519 50 -779.45905 610 -780.4621 250 -925.51703 460 -926.51984 220 -927.52289 50 -941.51093 180 -942.51477 90 -996.07996 50 -997.07843 60 -1087.56787 1000 -1088.57117 560 -1089.57434 150 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: Triterpene saponins -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -80.9638 230 -83.01246 120 -85.02814 280 -87.00739 80 -89.02303 320 -89.04143 60 -95.0125 50 -97.02814 90 -99.00743 70 -99.0438 90 -101.02305 1000 -109.02819 200 -113.02312 400 -115.03876 70 -119.03368 160 -125.02315 130 -127.0388 280 -131.03372 60 -143.03375 240 -145.04942 200 -161.04442 220 -163.06012 60 -205.07103 70 -247.08185 140 -289.09268 80 -439.32175 50 -471.3475 70 -617.40601 710 -618.40936 240 -779.45911 280 -780.46216 110 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: Triterpene saponins -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -79.95599 70 -80.96381 430 -81.03318 70 -83.01244 240 -85.02813 610 -87.00738 140 -89.02303 250 -89.04144 120 -94.97949 80 -95.01249 110 -96.95872 60 -97.02814 160 -99.00744 110 -99.0438 210 -101.02305 1000 -109.02818 250 -113.02312 420 -115.03876 90 -115.9194 100 -119.03365 70 -125.0231 140 -127.03879 300 -131.03371 70 -143.03371 120 -145.04939 150 -161.04446 80 -325.18402 70 -439.32135 190 -617.40509 100 - -NAME: (3?,8?,9?,14?,16?,17?,20?,22?)-Spirostan-3-yl 6-O-?-D-xylopyranosyl-?-D-galactopyranoside -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Steroidal saponins -INCHIKEY: OSHZDTNWJYPSSP-WKGGGXJXSA-N -SMILES: OC1COC(OCC2OC(OC3CCC4(C)C(CCC5C4CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01246 180 -71.01247 210 -78.98457 80 -79.95599 50 -89.02306 330 -94.97947 1000 -96.95875 330 -96.97525 70 -101.02306 110 -113.02316 80 -131.03378 100 -149.04437 120 -161.04443 110 -577.37512 110 -709.4173 150 -710.4209 50 - -NAME: (3?,8?,9?,14?,16?,17?,20?,22?)-Spirostan-3-yl 6-O-?-D-xylopyranosyl-?-D-galactopyranoside -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Steroidal saponins -INCHIKEY: OSHZDTNWJYPSSP-WKGGGXJXSA-N -SMILES: OC1COC(OCC2OC(OC3CCC4(C)C(CCC5C4CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 250 -71.01247 280 -78.98459 70 -79.956 90 -85.02814 70 -89.02306 190 -94.97947 1000 -96.95876 390 -96.97524 70 -101.02306 140 -113.02313 90 - -NAME: (3?,8?,9?,14?,16?,17?,20?,22?)-Spirostan-3-yl 6-O-?-D-xylopyranosyl-?-D-galactopyranoside -PRECURSORMZ: 709.4168090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: Steroidal saponins -INCHIKEY: OSHZDTNWJYPSSP-WKGGGXJXSA-N -SMILES: OC1COC(OCC2OC(OC3CCC4(C)C(CCC5C4CCC6(C)C5CC7OC8(OCC(C)CC8)C(C)C76)C3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 270 -63.96109 60 -71.01247 230 -78.98457 50 -79.95602 160 -85.02814 90 -89.02308 100 -94.97948 1000 -96.95877 470 -96.9753 70 -101.02306 90 -272.8291 60 - -NAME: (3?,9?,16?)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranoside -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpenoids -INCHIKEY: QCLBRNPQMDEDIM-VQIVNMEESA-N -SMILES: OCC1OC(OCC2OC(OC3C(O)COC(OC4CCC5(C)C(CCC6(C)C5CCC7C8C(O)(C)CC(OC98OCC76C9)C=C(C)C)C4(C)C)C3OC%10OC(C)C(O)C(O)C%10O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -79.95599 140 -89.02303 370 -94.97951 480 -96.95873 720 -101.02306 520 -110.97443 90 -113.02314 220 -113.99329 120 -119.03369 250 -125.02315 150 -131.03375 170 -143.03375 150 -161.04445 260 -179.05504 400 -221.06598 230 -233.06627 50 -245.06638 90 -263.07715 190 -323.09821 210 -603.39062 130 -749.448 1000 -750.45148 400 -751.45428 70 -765.44318 50 -779.45905 60 -911.50061 330 -912.50421 160 -927.49652 110 -928.49976 50 -1073.55347 840 -1074.5575 460 -1075.56067 120 - -NAME: (3?,9?,16?)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranoside -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpenoids -INCHIKEY: QCLBRNPQMDEDIM-VQIVNMEESA-N -SMILES: OCC1OC(OCC2OC(OC3C(O)COC(OC4CCC5(C)C(CCC6(C)C5CCC7C8C(O)(C)CC(OC98OCC76C9)C=C(C)C)C4(C)C)C3OC%10OC(C)C(O)C(O)C%10O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -79.95599 260 -83.01247 80 -85.02815 290 -87.00741 80 -89.02304 470 -94.97951 560 -95.01249 50 -96.95873 890 -97.02818 70 -98.95457 50 -99.00745 70 -101.02307 1000 -110.97443 100 -113.02314 430 -113.99329 140 -119.0337 230 -125.02314 170 -131.03375 740 -143.03375 140 -161.04446 240 -179.05505 90 -221.06599 130 -245.06627 80 -263.07706 50 -603.39044 150 -749.44781 250 -750.45166 100 - -NAME: (3?,9?,16?)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranoside -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpenoids -INCHIKEY: QCLBRNPQMDEDIM-VQIVNMEESA-N -SMILES: OCC1OC(OCC2OC(OC3C(O)COC(OC4CCC5(C)C(CCC6(C)C5CCC7C8C(O)(C)CC(OC98OCC76C9)C=C(C)C)C4(C)C)C3OC%10OC(C)C(O)C(O)C%10O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -79.95599 430 -83.01247 100 -85.02814 370 -87.0074 80 -89.02305 200 -94.97949 560 -95.0125 70 -95.95093 60 -96.95874 1000 -97.02811 70 -98.95457 60 -99.00745 70 -101.02306 610 -110.97443 110 -113.02313 290 -113.99329 140 -115.91943 70 -119.03374 60 -125.02316 110 -131.03375 200 -161.04446 80 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: Steroidal saponins -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -71.01244 150 -73.02808 60 -85.02812 50 -89.02301 140 -101.02304 230 -103.03869 50 -113.02306 120 -119.03361 80 -143.03368 120 -161.04442 220 -289.09262 60 -305.08743 90 -577.37439 280 -578.3775 90 -723.43188 250 -724.43524 100 -739.42743 360 -740.43036 140 -885.48541 1000 -886.48859 470 -887.49048 100 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: Steroidal saponins -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01245 840 -73.02808 350 -83.01249 140 -85.02811 430 -87.00736 50 -89.02303 310 -95.01247 90 -97.02812 130 -99.00738 180 -101.02304 1000 -103.03869 60 -113.02303 640 -119.03362 110 -125.02306 170 -143.03369 220 -159.02879 110 -161.0444 440 -577.37384 140 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: Steroidal saponins -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -69.03316 60 -71.01244 1000 -73.02808 370 -83.01249 210 -85.02813 690 -87.00736 70 -89.02303 220 -95.01247 140 -97.02814 180 -99.0074 190 -101.02306 800 -113.02305 610 -125.02303 200 -143.03368 80 -161.04443 80 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.489990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: Triterpene saponins -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01245 340 -71.01245 860 -73.02812 310 -83.01246 80 -85.02811 250 -89.02304 320 -94.97945 290 -95.0125 60 -96.95874 50 -99.00739 130 -101.02304 1000 -113.02309 640 -119.03371 150 -125.02316 60 -143.0338 150 -159.02878 180 -161.0444 870 -179.05508 100 -221.06599 90 -459.38431 200 -460.38739 50 -621.4375 430 -622.44031 150 -783.49042 910 -784.49371 370 -785.4967 70 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.489990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: Triterpene saponins -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01753 60 -59.01245 600 -71.01244 1000 -73.02811 360 -83.01245 150 -85.02812 420 -89.02303 300 -94.97948 230 -95.0125 90 -99.00742 130 -101.02305 940 -113.02312 600 -119.03368 100 -125.02313 50 -143.03374 50 -159.02869 90 -161.04443 210 -459.38416 180 -621.43665 50 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.489990234375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: Triterpene saponins -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01754 110 -57.03319 90 -59.01245 790 -71.01245 1000 -73.02812 310 -83.01245 200 -85.02811 560 -87.00739 60 -89.02304 150 -94.97946 240 -95.01249 120 -99.00743 100 -101.02304 590 -113.02311 360 -375.29019 80 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: Triterpene saponins -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -101.02305 110 -113.02305 100 -131.03366 80 -145.04938 150 -163.0601 80 -231.08678 50 -351.12918 200 -455.35287 70 -622.41058 210 -623.41449 70 -640.42145 150 -641.42468 50 -658.43195 130 -790.47467 90 -804.48993 1000 -805.49341 430 -806.49738 80 -936.53314 250 -937.53693 130 -1360.6908 90 -1361.69385 60 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: Triterpene saponins -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -100.03905 110 -101.02303 190 -113.02305 140 -115.03876 60 -131.03371 90 -136.03915 90 -143.0338 80 -145.04942 70 -154.0498 90 -166.0499 60 -184.06053 120 -202.07127 140 -455.35287 1000 -456.35629 270 -483.34793 50 -581.38446 70 -592.40045 120 -622.41156 540 -623.41486 190 -640.42145 980 -641.42523 350 -642.42828 50 -658.43274 620 -659.43597 230 -804.49121 450 -805.49402 190 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: Triterpene saponins -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -95.01248 60 -100.03905 190 -101.02306 80 -112.03905 80 -136.03912 60 -154.04979 80 -202.07127 100 -437.34189 70 -455.35257 1000 -456.35602 270 -483.34738 60 -581.38385 60 -622.41058 240 -623.41406 90 -640.42145 570 -641.42462 210 -658.43188 80 - -NAME: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: RIPMDUQTRRLJTE-FHSBOVABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01245 290 -71.01245 740 -73.02811 250 -83.01246 60 -85.02814 200 -89.02303 320 -94.97948 100 -99.00745 110 -101.02306 830 -113.02312 600 -119.03367 160 -131.03374 50 -143.03374 140 -159.0287 150 -161.04443 730 -179.05507 120 -221.06598 150 -373.23831 610 -374.24146 120 -535.29102 1000 -536.29468 270 -697.34369 590 -698.34747 200 - -NAME: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: RIPMDUQTRRLJTE-FHSBOVABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01752 50 -59.01245 570 -71.01245 1000 -73.02811 350 -83.01244 150 -85.02811 410 -87.00737 60 -89.02303 260 -94.97948 100 -95.01249 90 -99.00743 130 -101.02304 860 -113.02312 570 -119.03368 80 -159.0287 90 -161.0444 220 -221.06596 60 -373.23825 660 -374.24136 140 -535.2912 270 -536.29449 70 - -NAME: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: RIPMDUQTRRLJTE-FHSBOVABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01753 100 -57.0332 70 -59.01245 760 -71.01245 1000 -73.02812 310 -83.01244 200 -85.02811 550 -87.00739 60 -89.02303 150 -94.97949 100 -95.01249 110 -96.95872 50 -99.00746 100 -101.02305 570 -113.02312 370 -373.23825 360 -374.24136 80 - -NAME: 3-[(3R,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 551.2861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: FECZMYDDHKVQIA-MHLHJPRMSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 242.4787475 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01247 400 -61.987 420 -71.01248 660 -73.02815 170 -78.98457 70 -85.02816 130 -89.02306 480 -94.97952 170 -96.95876 110 -99.00747 70 -101.02309 560 -113.02317 430 -115.91945 50 -119.03374 240 -130.94299 80 -143.03381 90 -159.02878 100 -161.04448 470 -179.05508 80 -389.23337 1000 -390.23685 240 -405.22827 150 -551.28693 120 - -NAME: 3-[(3R,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 551.2861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: FECZMYDDHKVQIA-MHLHJPRMSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 242.4787475 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01246 750 -61.98699 590 -71.01248 1000 -73.02815 230 -78.98457 90 -83.01248 80 -85.02814 310 -89.02306 450 -94.97951 240 -95.0125 80 -96.95876 160 -96.97527 60 -99.00746 90 -101.02307 640 -113.02316 460 -115.91946 130 -119.03374 140 -130.94299 50 -145.02832 100 -161.02335 100 -161.04445 110 -389.23337 890 -390.23685 210 -405.22827 160 - -NAME: 3-[(3R,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 551.2861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: FECZMYDDHKVQIA-MHLHJPRMSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 242.4787475 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -55.01756 50 -57.03321 50 -59.01247 970 -61.987 640 -63.96108 60 -71.01248 1000 -73.02815 200 -78.98459 80 -83.0125 110 -85.02815 450 -89.02309 250 -94.97948 280 -95.01252 100 -96.95877 190 -96.97528 70 -99.00742 80 -101.02307 440 -113.0231 300 -115.91944 170 -145.02838 130 -161.02338 120 -371.22272 70 -389.23334 490 -390.23676 110 -405.22821 80 - -NAME: 3-[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: DQIYJLQYJNLYLJ-SLOABROESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -78.9846 130 -79.95605 70 -94.97948 1000 -96.95876 980 -96.97525 90 -110.95674 110 -110.97446 80 -112.95374 70 -149.00151 60 -216.90892 90 -713.05603 60 - -NAME: 3-[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: DQIYJLQYJNLYLJ-SLOABROESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96107 60 -78.98457 110 -79.956 100 -94.97951 900 -96.95877 1000 -96.97529 70 -110.95673 100 -110.97449 70 -112.95369 60 -272.82919 70 - -NAME: 3-[(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: DQIYJLQYJNLYLJ-SLOABROESA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -63.96109 80 -78.98455 80 -79.95601 160 -94.97954 870 -96.95878 1000 -96.97527 60 -110.95672 80 -110.97447 70 -112.95367 50 -115.91946 60 -272.82925 70 - -NAME: [(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate -PRECURSORMZ: 753.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O15 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XWYDFNHNSVTJFP-CSVIMRPTSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(OC(=O)C)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01247 740 -61.98699 170 -63.96106 110 -71.01248 300 -73.02812 100 -78.98456 330 -85.02816 110 -94.9795 1000 -96.95878 200 -101.0231 190 -113.02309 200 -127.0388 200 -130.94292 50 -161.04446 120 -389.23325 260 -390.2366 50 -549.30676 80 -591.31769 150 - -NAME: [(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate -PRECURSORMZ: 753.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O15 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XWYDFNHNSVTJFP-CSVIMRPTSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(OC(=O)C)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 610 -61.98699 160 -63.96106 170 -71.01247 300 -73.02813 100 -78.98457 320 -79.95601 80 -85.02816 170 -94.97949 1000 -96.95878 220 -101.0231 160 -113.02309 140 -115.91937 80 -127.0388 180 -389.23318 380 -390.23651 80 - -NAME: [(1R,3R,10S,13R,14S,17R)-3-[(2R)-5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl] acetate -PRECURSORMZ: 753.3703002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O15 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: XWYDFNHNSVTJFP-CSVIMRPTSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(OC)C7O)C(O)C6O)CC(OC(=O)C)C5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 560 -61.98699 180 -63.96108 270 -71.01248 290 -73.02814 80 -78.98457 280 -79.95602 140 -85.02814 200 -94.97948 1000 -96.95876 230 -101.02307 90 -113.02312 70 -115.91943 100 -127.03881 140 -145.02838 70 -389.23337 200 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -485.32718 1000 -486.33084 280 -955.49097 60 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -441.3371 130 -485.3269 1000 -486.3306 290 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -101.02311 70 -421.31128 50 -439.32159 160 -441.33704 670 -442.3407 190 -485.32693 1000 -486.33057 290 - -NAME: (3?,5?,9?,13?,16?,17?,22R,23R,24R)-3-{[?-L-Arabinofuranosyl-(1->2)-[?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranosyl]oxy}-20-hydroxy-24-methyl-16,23:16,30-diepoxydammar-25-en-22-yl acetate -PRECURSORMZ: 969.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C49H78O19 -Ontology: Triterpenoids -INCHIKEY: ZAWVKTOAAOBPLL-PGQNAQSUSA-N -SMILES: O=C(OC1C(OC23OCC4(C2)C(CCC5C6(C)CCC(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(CO)C(O)C9O)C(C)(C)C6CCC54C)C3C1(O)C)C(C(=C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -71.0125 390 -73.02814 110 -85.02819 160 -89.02308 220 -99.00751 60 -101.02315 520 -113.02319 350 -119.03374 110 -131.0338 1000 -143.03383 70 -159.02879 60 -161.04453 340 -179.05515 60 -675.41187 460 -676.41522 170 -807.45447 500 -808.45776 220 -837.46472 330 -838.46814 150 -969.50714 210 -970.51074 110 - -NAME: (3?,5?,9?,13?,16?,17?,22R,23R,24R)-3-{[?-L-Arabinofuranosyl-(1->2)-[?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranosyl]oxy}-20-hydroxy-24-methyl-16,23:16,30-diepoxydammar-25-en-22-yl acetate -PRECURSORMZ: 969.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C49H78O19 -Ontology: Triterpenoids -INCHIKEY: ZAWVKTOAAOBPLL-PGQNAQSUSA-N -SMILES: O=C(OC1C(OC23OCC4(C2)C(CCC5C6(C)CCC(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(CO)C(O)C9O)C(C)(C)C6CCC54C)C3C1(O)C)C(C(=C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.0125 810 -73.02814 220 -83.01253 130 -85.02819 490 -89.02309 290 -95.01253 80 -99.00751 120 -101.02315 1000 -113.02319 520 -119.03375 80 -131.0338 900 -161.04453 90 -675.41144 50 - -NAME: (3?,5?,9?,13?,16?,17?,22R,23R,24R)-3-{[?-L-Arabinofuranosyl-(1->2)-[?-D-glucopyranosyl-(1->3)]-?-L-arabinopyranosyl]oxy}-20-hydroxy-24-methyl-16,23:16,30-diepoxydammar-25-en-22-yl acetate -PRECURSORMZ: 969.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C49H78O19 -Ontology: Triterpenoids -INCHIKEY: ZAWVKTOAAOBPLL-PGQNAQSUSA-N -SMILES: O=C(OC1C(OC23OCC4(C2)C(CCC5C6(C)CCC(OC7OCC(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(CO)C(O)C9O)C(C)(C)C6CCC54C)C3C1(O)C)C(C(=C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.0125 1000 -72.99175 80 -73.02815 210 -83.01253 210 -85.02819 640 -89.02309 210 -95.01254 100 -99.0075 100 -101.02315 780 -113.02319 370 -131.03381 240 - -NAME: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid -PRECURSORMZ: 823.4485473632812 -PRECURSORTYPE: [M-H]- -FORMULA: C43H68O15 -Ontology: Cucurbitacin glycosides -INCHIKEY: IRXIEUDBDWXTTL-NKVVMBDVSA-N -SMILES: O=C(O)C(=CCCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC(=O)C)C(OC6OCC(O)C(O)C6O)C(O)C5O)CCC74CC37CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 60 -94.9795 60 -619.38586 150 -620.38953 50 -763.42847 330 -764.43152 130 -781.43921 290 -782.44202 110 -823.44952 1000 -824.453 420 -825.45538 90 - -NAME: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid -PRECURSORMZ: 823.4485473632812 -PRECURSORTYPE: [M-H]- -FORMULA: C43H68O15 -Ontology: Cucurbitacin glycosides -INCHIKEY: IRXIEUDBDWXTTL-NKVVMBDVSA-N -SMILES: O=C(O)C(=CCCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC(=O)C)C(OC6OCC(O)C(O)C6O)C(O)C5O)CCC74CC37CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01249 750 -61.98701 80 -71.01249 1000 -73.02818 440 -78.98458 90 -83.01252 270 -85.02817 620 -87.00746 120 -89.02312 80 -94.97952 190 -95.01254 70 -96.95879 70 -97.02819 60 -99.00745 220 -101.02309 640 -113.02312 410 -125.02325 100 -131.03389 100 -143.03391 90 -161.04466 50 -487.34314 190 -619.38568 890 -620.38934 310 -763.42883 250 -764.43079 70 -781.43884 450 -782.4425 180 - -NAME: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid -PRECURSORMZ: 823.4485473632812 -PRECURSORTYPE: [M-H]- -FORMULA: C43H68O15 -Ontology: Cucurbitacin glycosides -INCHIKEY: IRXIEUDBDWXTTL-NKVVMBDVSA-N -SMILES: O=C(O)C(=CCCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC(=O)C)C(OC6OCC(O)C(O)C6O)C(O)C5O)CCC74CC37CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01249 830 -63.96112 50 -71.01249 1000 -73.02816 440 -83.01252 290 -85.02817 680 -87.00744 100 -89.02312 70 -94.97953 140 -95.01256 90 -96.95881 50 -99.00745 180 -101.0231 420 -113.02316 270 -487.34326 80 -619.38501 110 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969116210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -71.01249 780 -73.02813 140 -78.98457 60 -85.02818 120 -87.00745 70 -89.0231 760 -94.97955 320 -96.95879 290 -99.00748 70 -101.02316 1000 -113.02316 530 -119.03371 470 -125.02316 220 -127.03886 130 -131.03377 120 -143.03378 250 -145.04948 100 -159.02876 90 -161.04451 610 -179.05518 690 -221.0661 310 -245.06648 100 -263.07727 160 -323.09839 160 -547.29156 310 -548.29523 90 -549.30658 160 -709.34485 130 -711.36005 130 -871.39789 150 -872.40063 60 -873.41351 150 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969116210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -71.01248 1000 -73.02814 190 -83.01254 70 -85.02818 260 -87.00746 70 -89.02312 580 -94.97953 320 -95.01255 70 -96.95881 290 -97.02821 60 -99.00746 110 -101.02313 880 -113.02312 470 -119.03371 230 -125.02316 140 -127.03882 180 -131.03372 80 -143.03381 100 -145.04945 70 -161.04448 220 -179.0553 80 -221.06619 110 -369.2067 60 -547.2912 60 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969116210938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01249 1000 -72.99178 70 -73.02816 210 -79.95603 70 -83.01254 100 -85.02818 390 -87.00746 80 -89.02312 390 -94.97952 300 -95.01256 80 -96.95881 310 -97.02818 60 -99.00745 90 -101.02311 600 -113.02311 320 -119.03377 90 -125.02322 90 -127.03883 100 -161.04453 70 - -NAME: 2-(hydroxymethyl)-6-[[(1R,4S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: O-glycosyl compounds -INCHIKEY: NWZYTZHMCGWGOF-HLIZFUEWSA-N -SMILES: OCC1OC(OC2CC3CCC2(OC3(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.54355 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01247 120 -71.0125 420 -73.02817 170 -78.9846 60 -85.02818 140 -89.02308 60 -94.97953 140 -96.95877 400 -99.00748 80 -101.02309 420 -113.02318 280 -159.02884 90 -161.04454 440 -214.92953 50 -232.87407 730 -234.86917 70 -250.84727 60 -250.8847 130 -251.84489 70 -312.83099 70 -330.84161 1000 -331.17624 130 -332.17484 80 -332.83691 120 - -NAME: 2-(hydroxymethyl)-6-[[(1R,4S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: O-glycosyl compounds -INCHIKEY: NWZYTZHMCGWGOF-HLIZFUEWSA-N -SMILES: OCC1OC(OC2CC3CCC2(OC3(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.54355 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01247 130 -71.0125 320 -73.02815 130 -85.02818 160 -94.97956 130 -96.95877 510 -99.0075 50 -101.02314 250 -113.02318 160 -161.04453 60 -232.87405 1000 -234.86914 90 -250.88478 170 -330.84155 120 - -NAME: 2-(hydroxymethyl)-6-[[(1R,4S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: O-glycosyl compounds -INCHIKEY: NWZYTZHMCGWGOF-HLIZFUEWSA-N -SMILES: OCC1OC(OC2CC3CCC2(OC3(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.54355 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01248 190 -71.01249 310 -73.02818 110 -83.01252 70 -85.02817 210 -94.97952 170 -96.95878 690 -101.02309 180 -113.02315 90 -152.91655 230 -170.8894 60 -171.88728 70 -232.87402 1000 -234.86922 100 -250.88472 190 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: O-glycosyl compounds -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 -RETENTIONTIME: -CCS: 288.1898303 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01249 140 -63.9611 420 -71.01249 350 -73.02817 90 -78.98459 1000 -80.98041 60 -85.02818 80 -89.02312 180 -94.97953 260 -96.95882 100 -101.02312 420 -113.02312 220 -119.03374 100 -125.02318 70 -143.03386 60 -159.02892 50 -161.04451 300 -179.05528 60 -221.06622 70 -263.07703 60 -323.09821 70 -515.30121 200 -516.30487 50 -677.35413 130 -839.40808 110 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: O-glycosyl compounds -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 -RETENTIONTIME: -CCS: 288.1898303 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 210 -63.96111 650 -71.0125 480 -73.02818 130 -78.98461 1000 -80.98039 60 -83.01253 50 -85.02818 180 -89.0231 150 -94.97952 290 -96.95879 110 -99.00748 60 -101.0231 410 -113.02316 230 -125.02325 60 -161.04456 120 -515.30176 110 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: O-glycosyl compounds -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 -RETENTIONTIME: -CCS: 288.1898303 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 290 -63.9611 1000 -65.95689 60 -71.0125 590 -73.02818 170 -78.9846 880 -79.95605 60 -83.01254 80 -85.02818 280 -89.02312 100 -93.03328 70 -94.97952 330 -95.01257 60 -96.95881 140 -99.00746 70 -101.02312 350 -113.02313 180 -121.02831 60 -125.02325 50 - -NAME: 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[[(3S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1119.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C55H92O23 -Ontology: Steroidal glycosides -INCHIKEY: AGRZUANLVXMRCO-OZOQERRSSA-N -SMILES: OCC1OC(OC2C(OC(OC3C(OC(OC4C(OC(OC5C(OC(OC6CC7=CCC8C(C(O)C(O)C9(C)C(CCC89O)C(O)C)C7(C)CC6)CC5OC)C)CC4OC)C)CC3OC)C)C(O)C2OC)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -85.02816 90 -101.02314 180 -111.04388 210 -113.02314 140 -127.03886 50 -161.04451 90 -653.39075 180 -654.39429 60 -797.46936 240 -798.47284 100 -957.54279 1000 -958.54626 480 -959.54913 100 -1119.59595 330 -1120.6001 190 - -NAME: 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[[(3S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1119.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C55H92O23 -Ontology: Steroidal glycosides -INCHIKEY: AGRZUANLVXMRCO-OZOQERRSSA-N -SMILES: OCC1OC(OC2C(OC(OC3C(OC(OC4C(OC(OC5C(OC(OC6CC7=CCC8C(C(O)C(O)C9(C)C(CCC89O)C(O)C)C7(C)CC6)CC5OC)C)CC4OC)C)CC3OC)C)C(O)C2OC)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -81.03325 250 -83.01253 110 -83.0489 640 -85.02819 410 -89.02309 70 -93.03328 70 -95.01254 80 -99.00751 90 -101.02315 370 -109.02826 110 -111.04393 1000 -112.04726 50 -113.0232 270 -127.03893 140 -229.10777 140 -635.38086 70 -653.39154 190 -654.3949 60 -797.46997 100 - -NAME: 2-[5-hydroxy-4-methoxy-6-[4-methoxy-6-[4-methoxy-6-[4-methoxy-2-methyl-6-[[(3S,10R,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1119.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C55H92O23 -Ontology: Steroidal glycosides -INCHIKEY: AGRZUANLVXMRCO-OZOQERRSSA-N -SMILES: OCC1OC(OC2C(OC(OC3C(OC(OC4C(OC(OC5C(OC(OC6CC7=CCC8C(C(O)C(O)C9(C)C(CCC89O)C(O)C)C7(C)CC6)CC5OC)C)CC4OC)C)CC3OC)C)C(O)C2OC)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -81.03325 410 -83.01253 180 -83.04891 1000 -84.02035 120 -85.02819 640 -93.03327 100 -95.01254 110 -99.0075 90 -101.02313 310 -109.02826 130 -111.04394 650 -113.02321 200 -127.0389 120 -229.1078 90 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 533.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O8 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: VPUNMTHWNSJUOG-JGFVFIPGSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 214.0926286 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -71.01251 110 -94.97956 130 -96.9588 70 -99.0075 50 -109.02825 50 -127.03886 360 -145.04947 170 -355.22794 50 -373.2381 70 -533.31177 1000 -534.31647 430 -535.32019 70 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 533.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O8 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: VPUNMTHWNSJUOG-JGFVFIPGSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 214.0926286 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01249 60 -71.01251 400 -73.02818 70 -78.98462 90 -81.03324 150 -83.01251 50 -83.04891 230 -85.02818 320 -89.0415 110 -94.97955 320 -96.95879 230 -99.00749 190 -99.04385 190 -101.0231 70 -103.03877 60 -109.02826 290 -127.03889 1000 -128.04221 60 -144.04172 100 -145.04959 260 -355.228 110 -373.23856 260 -374.24277 90 -533.31207 330 -534.31641 150 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 533.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O8 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: VPUNMTHWNSJUOG-JGFVFIPGSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 214.0926286 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -55.01757 50 -57.03324 50 -59.01252 120 -61.987 100 -63.9611 130 -71.01251 690 -73.02817 160 -78.9846 170 -79.95605 110 -80.96385 50 -81.03325 450 -83.01254 150 -83.0489 450 -85.02819 1000 -85.99963 80 -87.00744 80 -88.0153 50 -89.04151 250 -94.97957 700 -95.01257 90 -96.95879 530 -97.02824 130 -99.00751 240 -99.04388 410 -101.02316 100 -103.03883 70 -108.02045 60 -109.02826 550 -126.03106 80 -127.03891 930 -144.04172 230 -145.0497 90 -272.82932 80 -355.22791 60 -373.23856 220 -374.24268 80 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,8R,10R,12R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: JDCPEKQWFDWQLI-SOLAFZCXSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OC(CO)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 343.4310932 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -89.02312 330 -101.02318 230 -113.02317 140 -119.03374 60 -125.02319 60 -131.03378 220 -149.04445 340 -161.04454 120 -191.05531 370 -293.08786 60 -621.43719 120 -765.4798 130 -766.48309 50 -783.49084 290 -784.4942 120 -915.53284 60 -945.54388 260 -946.54645 120 -1077.58545 1000 -1078.58813 560 -1079.59131 160 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,8R,10R,12R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: JDCPEKQWFDWQLI-SOLAFZCXSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OC(CO)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 343.4310932 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -83.01255 90 -85.0282 290 -89.02311 760 -94.97957 80 -95.01257 60 -96.9588 90 -99.00751 180 -101.02318 860 -113.0232 550 -119.03376 150 -125.02322 150 -129.01817 100 -131.03381 1000 -143.03384 110 -149.04442 170 -159.02879 70 -161.04454 260 -191.05533 760 -459.38464 110 -621.43756 150 -783.49054 70 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,8R,10R,12R,14R,17S)-17-[(2S)-2-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: JDCPEKQWFDWQLI-SOLAFZCXSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OC(CO)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 343.4310932 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.95604 60 -83.01255 110 -85.02821 390 -89.0231 310 -94.97958 80 -95.01255 70 -96.95881 100 -99.00751 200 -101.02319 580 -113.02321 300 -125.02323 90 -129.01817 50 -131.03381 1000 -191.05534 150 -459.38452 50 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: NODILNFGTFIURN-VKZNSASESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 329.0724932 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -89.0231 320 -101.02317 210 -113.02322 100 -131.03384 160 -149.04446 420 -161.04459 60 -191.05534 140 -293.08801 80 -621.43781 60 -765.48059 80 -783.49072 210 -784.49457 90 -915.53308 100 -945.5437 170 -946.547 90 -1077.58447 1000 -1078.58813 560 -1079.59155 160 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: NODILNFGTFIURN-VKZNSASESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 329.0724932 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -83.01256 70 -85.02821 240 -87.00745 100 -89.02311 1000 -94.97958 80 -99.00751 70 -101.02318 810 -113.02322 480 -119.03378 110 -125.02324 130 -131.03384 600 -143.03387 60 -149.04446 370 -161.04459 160 -191.05534 520 -459.38461 80 -621.43732 100 -783.49091 60 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1077.5850830078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H90O22 -Ontology: Triterpene saponins -INCHIKEY: NODILNFGTFIURN-VKZNSASESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 329.0724932 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -79.95605 90 -83.01255 180 -85.02821 620 -87.00745 340 -89.02311 800 -94.97958 160 -95.01256 100 -96.95883 90 -97.02828 90 -99.00754 120 -101.02319 940 -111.00754 60 -113.02322 500 -125.02323 150 -131.03383 1000 -191.05536 350 -459.38431 70 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: ZRBFCAALKKNCJG-DXKQLUIESA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 257.6038742 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01251 360 -73.02815 80 -85.0282 80 -89.02313 290 -101.02319 420 -113.02319 310 -119.03375 180 -143.03383 80 -159.02885 60 -161.04454 340 -179.05527 80 -621.43762 290 -622.44141 100 -765.48029 60 -783.49066 350 -784.49438 150 -945.5437 1000 -946.54688 520 -947.54956 130 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: ZRBFCAALKKNCJG-DXKQLUIESA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 257.6038742 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01251 1000 -73.02815 230 -83.01256 100 -85.02819 360 -89.02315 470 -95.01259 100 -99.00751 110 -101.02318 920 -113.02317 650 -119.03375 190 -143.03381 60 -159.02887 80 -161.04453 250 -459.38437 130 -621.43713 110 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,8R,10R,12R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: ZRBFCAALKKNCJG-DXKQLUIESA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 257.6038742 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01251 1000 -73.02816 200 -78.98459 60 -83.01257 140 -85.0282 490 -87.00748 50 -89.02316 270 -94.97955 60 -95.01257 120 -96.95885 60 -99.00749 90 -101.02318 580 -113.02316 400 -119.03373 50 -459.38419 50 - -NAME: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-RSTGETGLSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0125 110 -89.02314 80 -96.95885 50 -353.17581 150 -371.18619 300 -372.18964 70 -393.22833 50 -401.19693 100 -419.20779 240 -420.2113 60 -437.2179 1000 -438.22144 240 -583.27679 100 - -NAME: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-RSTGETGLSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -59.01249 720 -69.03326 70 -71.01253 260 -85.02821 50 -89.02311 230 -94.97957 190 -96.95879 210 -101.02312 110 -135.08038 150 -161.09637 50 -177.05482 150 -178.06325 70 -179.07051 500 -195.06557 170 -197.04475 60 -221.0815 80 -247.14886 60 -251.14418 70 -269.15475 60 -283.17026 70 -291.17548 160 -295.17038 130 -309.18604 250 -310.18936 50 -313.18112 110 -319.15485 60 -321.18579 60 -327.19635 120 -331.1553 150 -335.16531 160 -339.19629 140 -345.17072 230 -353.17615 310 -354.17947 70 -357.17078 320 -357.20697 60 -358.17465 70 -371.18631 1000 -372.18964 230 -375.18152 230 -383.18661 110 -389.19708 110 -393.22867 160 -401.1972 330 -402.20074 80 -419.20792 140 -437.21826 780 -438.22171 180 - -NAME: 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-RSTGETGLSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 57 -59.01249 1000 -69.03326 160 -71.01254 350 -72.99182 60 -73.02821 60 -83.01256 120 -83.04895 50 -85.02821 90 -89.02312 150 -94.97958 220 -96.95881 250 -97.02824 110 -101.0231 70 -121.06471 50 -123.08044 50 -133.06479 90 -133.10117 80 -135.08041 360 -149.05978 100 -160.08839 100 -161.09639 160 -177.05482 250 -177.09128 70 -178.06308 160 -179.07051 640 -180.04195 100 -180.07388 60 -195.06558 90 -221.08153 70 -225.12817 80 -247.14888 80 -251.1442 140 -257.15479 80 -265.16006 70 -269.15491 110 -283.17038 150 -291.17548 160 -295.17053 140 -309.18607 320 -310.18945 60 -313.14517 50 -313.18094 70 -321.18631 60 -327.19666 140 -331.1553 70 -335.16553 90 -339.16025 50 -339.19641 70 -345.17068 180 -353.1759 100 -357.17093 140 -371.18646 480 -372.18958 110 -375.18143 80 -383.18661 50 -401.19736 80 -437.21838 50 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)?2?[(3,4?dihydroxy?5?{[3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy}oxan?2?yl)oxy]?22?hydroxy?10?{[(2S,3R,4S,5S)?4?hydroxy?3,5?bis({[(2S,3R,4S,5S,6R)?3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy})oxan?2?yl]oxy}?9?(hydroxymethyl)?4,5,9,13,20?pentamethyl?24?oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan?20?yl]methyl acetate -PRECURSORMZ: 1297.60693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: Triterpenoids -INCHIKEY: KSUJNIIGFXGLMO-XUBYBAGOSA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014860; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -179.05522 60 -275.0773 70 -841.45996 110 -967.44043 250 -968.44391 110 -1003.51251 120 -1004.51624 60 -1075.53442 110 -1076.53735 60 -1099.48242 370 -1100.48621 190 -1105.54468 520 -1106.54834 280 -1107.55066 60 -1117.54395 50 -1135.55432 140 -1136.55835 80 -1165.56641 580 -1166.56995 340 -1167.57178 70 -1237.58569 1000 -1238.58936 630 -1239.59302 150 -1297.60681 800 -1298.61011 540 -1299.6134 130 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)?2?[(3,4?dihydroxy?5?{[3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy}oxan?2?yl)oxy]?22?hydroxy?10?{[(2S,3R,4S,5S)?4?hydroxy?3,5?bis({[(2S,3R,4S,5S,6R)?3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy})oxan?2?yl]oxy}?9?(hydroxymethyl)?4,5,9,13,20?pentamethyl?24?oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan?20?yl]methyl acetate -PRECURSORMZ: 1297.60693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: Triterpenoids -INCHIKEY: KSUJNIIGFXGLMO-XUBYBAGOSA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -95.01254 100 -97.02824 130 -99.00754 80 -101.02314 1000 -113.0232 850 -119.03375 310 -125.02322 250 -131.03381 320 -143.03381 290 -149.0444 90 -155.034 70 -159.02885 60 -161.04454 510 -179.05521 250 -191.05537 70 -221.06622 170 -245.0665 70 -247.08221 60 -249.06146 60 -263.0773 80 -275.07733 550 -276.08063 50 -349.23865 80 -445.25986 50 -481.28085 440 -482.28436 90 -501.3591 60 -573.37976 70 -619.38525 100 -625.32263 140 -643.33337 390 -644.33765 120 -679.40643 540 -680.40991 180 -735.43268 60 -781.4386 110 -787.37683 100 -805.38647 410 -806.38983 150 -841.46002 390 -842.46265 160 -937.42603 60 -943.49091 130 -944.49518 60 -967.44061 520 -968.44397 230 -1003.5127 420 -1004.51611 210 -1105.54468 190 -1106.54919 100 -1165.56531 50 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)?2?[(3,4?dihydroxy?5?{[3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy}oxan?2?yl)oxy]?22?hydroxy?10?{[(2S,3R,4S,5S)?4?hydroxy?3,5?bis({[(2S,3R,4S,5S,6R)?3,4,5?trihydroxy?6?(hydroxymethyl)oxan?2?yl]oxy})oxan?2?yl]oxy}?9?(hydroxymethyl)?4,5,9,13,20?pentamethyl?24?oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan?20?yl]methyl acetate -PRECURSORMZ: 1297.60693359375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: Triterpenoids -INCHIKEY: KSUJNIIGFXGLMO-XUBYBAGOSA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -95.01254 150 -97.02818 160 -99.00752 130 -101.02312 1000 -111.00755 50 -113.0232 890 -119.03377 160 -125.02322 200 -131.03383 320 -143.03384 130 -149.04437 60 -159.02881 50 -161.04453 240 -221.06625 60 -275.07739 120 -349.23856 130 -469.33173 100 -481.28049 180 -515.33777 60 -679.4071 60 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 857.4176025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O18 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: GZVMBXDQUQRICT-OZPZHZNKSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 257.4561598 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -71.01254 370 -73.02819 90 -79.95606 70 -85.02821 70 -89.02311 250 -94.97958 1000 -96.95881 340 -96.97531 60 -101.02314 420 -113.02322 220 -119.03379 140 -125.02327 80 -143.03392 80 -161.04462 290 -179.05527 140 -221.06618 100 -263.0773 60 -323.09811 60 -533.31195 180 -534.31555 50 -695.36841 60 -857.42004 60 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 857.4176025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O18 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: GZVMBXDQUQRICT-OZPZHZNKSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 257.4561598 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -71.0125 460 -73.02817 100 -79.95606 110 -85.0282 140 -89.02316 200 -94.97957 1000 -96.95885 360 -96.97535 60 -99.00751 50 -101.02316 420 -113.02316 210 -119.03378 70 -125.02326 60 -127.03886 50 -161.04454 100 -533.31201 70 - -NAME: 3-[(3S,5R,10S,13R,14S,17S)-14-hydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 857.4176025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O18 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: GZVMBXDQUQRICT-OZPZHZNKSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 257.4561598 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.01252 460 -73.02818 110 -79.95605 190 -83.01258 50 -85.02821 190 -89.02316 120 -94.97958 1000 -96.95887 380 -96.97537 60 -101.02319 250 -113.02319 140 - -NAME: 3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: CMUOOPXNBJLJQK-XIYZJAHSSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 277.0704175 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0125 120 -71.01252 720 -72.99178 360 -73.02816 210 -78.98459 60 -85.02819 230 -89.0231 120 -94.97957 670 -96.95881 80 -99.00752 110 -101.02318 410 -113.0232 450 -127.03891 690 -159.02882 90 -161.00818 300 -161.04453 330 -169.04962 70 -389.23343 1000 -390.23688 210 -549.30719 370 -550.31049 110 -713.05591 50 - -NAME: 3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: CMUOOPXNBJLJQK-XIYZJAHSSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 277.0704175 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01249 150 -71.01252 680 -72.99178 480 -73.02818 190 -78.98461 60 -79.95605 60 -83.01254 70 -85.02819 350 -89.02309 70 -94.97956 670 -95.01254 60 -96.95879 90 -99.00751 90 -101.02314 290 -113.02321 290 -127.03893 610 -161.00818 70 -345.24356 60 -389.23349 1000 -390.23694 210 - -NAME: 3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: CMUOOPXNBJLJQK-XIYZJAHSSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(OC)C6O)CC(O)C5(C)C4CCC23C -RETENTIONTIME: -CCS: 277.0704175 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -55.01758 60 -57.03324 70 -59.01249 240 -61.98701 60 -63.9611 80 -71.01252 890 -72.99178 680 -73.02818 220 -78.98463 70 -79.95605 150 -83.01254 110 -85.0282 600 -89.02311 70 -94.97955 1000 -95.01253 100 -96.95879 140 -96.9753 50 -99.00751 80 -99.04387 90 -101.02312 260 -113.02321 200 -115.9195 50 -127.03891 660 -327.23309 110 -345.24335 110 -371.22302 60 -389.23349 580 -390.23694 120 - -NAME: 3-[(3S,10S,13R)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 841.4227294921875 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O17 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: ITKDSJDYFJAVTJ-BMRHGRNRSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 303.7438538 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01249 240 -63.96109 430 -65.95689 60 -71.01248 700 -73.02815 190 -78.98459 1000 -80.96388 70 -80.9804 150 -83.01254 50 -85.02818 170 -89.02312 320 -94.97953 440 -96.95882 100 -99.00747 100 -101.02313 810 -113.02312 450 -115.91941 80 -119.03374 170 -121.99051 70 -125.02319 120 -130.94298 80 -143.03381 120 -149.00157 260 -159.02888 110 -161.04448 630 -179.0553 100 -221.06627 110 -245.06638 70 -263.07712 100 -323.09833 130 -517.31696 220 -518.32056 60 -679.37024 210 -680.37305 80 -841.42334 150 -842.42657 60 - -NAME: 3-[(3S,10S,13R)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 841.4227294921875 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O17 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: ITKDSJDYFJAVTJ-BMRHGRNRSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 303.7438538 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01248 320 -61.987 50 -63.96109 660 -65.95688 90 -71.01248 890 -72.99178 50 -73.02816 250 -78.9846 1000 -79.95602 70 -80.96387 130 -80.98039 140 -83.01253 100 -85.02818 330 -87.00747 50 -89.02312 260 -94.97953 510 -95.01256 70 -96.95882 130 -97.02818 50 -99.00745 120 -101.02311 780 -113.02312 430 -115.91945 150 -119.03371 90 -121.9905 160 -125.0232 100 -143.03383 60 -149.00159 150 -159.02887 60 -161.04448 220 -517.31689 160 - -NAME: 3-[(3S,10S,13R)-14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 841.4227294921875 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O17 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: ITKDSJDYFJAVTJ-BMRHGRNRSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 303.7438538 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01249 420 -61.98701 70 -63.96109 990 -65.95689 140 -71.01248 1000 -72.99178 70 -73.02814 270 -78.98459 860 -79.95602 140 -80.96386 160 -80.98041 130 -83.01254 130 -85.02818 470 -87.00748 60 -89.02312 180 -94.97953 540 -95.01257 100 -96.95882 160 -97.02819 60 -99.00745 110 -101.02313 580 -111.04384 60 -113.02312 300 -115.91943 200 -121.9905 250 -125.02319 80 -149.00168 60 -161.04449 60 - -NAME: (3?,5?,9?,16?,18?)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-xylopyranosyl-(1->4)-?-D-glucopyranosyl-(1->2)]-?-D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6065673828123 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: Triterpene saponins -INCHIKEY: PDCAFVYIKFVFFL-HRZMFGNJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -101.02311 50 -923.5014 110 -924.50464 50 -1235.60535 1000 -1236.60852 620 -1237.61145 170 - -NAME: (3?,5?,9?,16?,18?)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-xylopyranosyl-(1->4)-?-D-glucopyranosyl-(1->2)]-?-D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6065673828123 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: Triterpene saponins -INCHIKEY: PDCAFVYIKFVFFL-HRZMFGNJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -87.00742 90 -89.02307 210 -95.01253 150 -97.02821 140 -99.00748 60 -101.02315 1000 -103.03881 110 -113.02319 470 -115.03882 170 -119.03372 100 -131.03378 340 -139.00253 50 -143.03378 370 -157.01309 60 -161.04454 170 -163.0602 300 -191.0553 280 -205.07118 490 -233.06631 70 -247.08215 50 -455.35309 210 -456.35663 60 -457.36874 260 -458.37195 70 -525.3949 100 -553.38989 110 -923.50238 200 -924.50507 100 -1235.60608 280 -1236.6095 180 - -NAME: (3?,5?,9?,16?,18?)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-xylopyranosyl-(1->4)-?-D-glucopyranosyl-(1->2)]-?-D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6065673828123 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: Triterpene saponins -INCHIKEY: PDCAFVYIKFVFFL-HRZMFGNJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -87.00746 290 -87.04385 90 -89.02313 150 -95.01257 270 -97.02823 190 -99.0075 150 -101.02316 1000 -112.01531 70 -113.02316 640 -115.03882 230 -125.02316 60 -131.03375 480 -143.0338 260 -191.0553 200 -205.07109 140 -437.34198 100 -453.3374 80 -455.35309 830 -456.35641 230 -457.36844 250 -458.37201 60 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01249 480 -71.01249 730 -73.02816 210 -83.01255 70 -85.02818 200 -89.02313 500 -95.01258 50 -99.00748 120 -101.02313 1000 -113.02313 640 -119.03374 280 -125.02318 70 -131.03372 60 -143.03383 190 -159.02893 120 -161.04449 670 -179.05528 120 -221.0663 170 -475.37915 640 -476.38254 170 -637.43219 530 -638.43567 180 -799.48602 690 -800.48853 280 -801.49316 50 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01249 810 -71.01249 1000 -73.02818 280 -83.01254 150 -85.02818 410 -87.00747 60 -89.02311 450 -95.01254 100 -99.00748 140 -101.02311 1000 -113.02313 630 -119.03378 150 -125.02322 70 -131.0338 70 -143.03391 70 -159.02893 70 -161.04451 200 -221.06618 80 -391.28537 120 -475.37921 480 -476.38278 140 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849243164062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: Triterpene saponins -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03325 100 -59.01248 920 -71.01251 1000 -73.02816 240 -83.01254 190 -85.02818 490 -87.00743 70 -89.02309 210 -95.01254 110 -99.0075 100 -101.02316 570 -113.02318 390 -391.28528 180 -475.37894 120 - -NAME: Digitoxin -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WDJUZGPOPHTGOT-XUDUSOBPSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96104 390 -78.98454 1000 -85.02814 150 -94.97948 150 -96.95876 150 -111.04381 60 -503.30096 200 -504.30472 50 -633.36395 170 -634.36731 60 - -NAME: Digitoxin -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WDJUZGPOPHTGOT-XUDUSOBPSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -63.96104 610 -78.98454 1000 -85.02814 270 -93.03323 60 -94.97948 190 -96.95875 200 -111.0438 90 -373.23795 70 -503.30084 220 -504.30469 60 - -NAME: Digitoxin -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: WDJUZGPOPHTGOT-XUDUSOBPSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -63.96106 1000 -78.98454 960 -85.02812 270 -94.97945 240 -96.95875 270 -111.04381 60 -373.23776 130 -503.30121 50 - -NAME: Convallatoxin -PRECURSORMZ: 549.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: HULMNSIAKWANQO-JQKSAQOKSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 218.9975472 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01247 530 -71.01249 100 -73.02816 100 -85.02817 70 -89.02307 200 -101.02309 150 -103.03875 200 -119.03375 70 -163.06018 160 -329.17581 70 -359.18646 60 -385.20215 1000 -386.20526 240 -403.21262 150 - -NAME: Convallatoxin -PRECURSORMZ: 549.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: HULMNSIAKWANQO-JQKSAQOKSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 218.9975472 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 1000 -71.01249 170 -73.02817 140 -85.02817 130 -89.02308 200 -101.02309 140 -103.03874 130 -115.91947 70 -329.17566 100 -341.21167 70 -359.18646 130 -385.20184 590 -386.20523 140 - -NAME: Convallatoxin -PRECURSORMZ: 549.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O10 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: HULMNSIAKWANQO-JQKSAQOKSA-N -SMILES: O=CC12CCC(OC3OC(C)C(O)C(O)C3O)CC2(O)CCC4C1CCC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: 218.9975472 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 1000 -71.01249 170 -73.02818 120 -85.02817 170 -89.02309 90 -101.02309 60 -115.91947 90 -135.08037 60 -179.07054 60 -329.1756 60 -341.2117 50 -359.18649 60 -385.20184 110 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -455.353 1000 -456.35638 310 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -455.353 1000 -456.35641 320 - -NAME: Ursolic Acid -PRECURSORMZ: 455.3530578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -455.353 1000 -456.35645 310 - -NAME: Sarmentoside B -PRECURSORMZ: 663.3021850585938 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JJSVXWKQLGHFES-QGZYWIHFSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC(=O)C)C(OC)C3O)CC2(O)CCC4C1C(OC(=O)C)CC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01247 160 -61.98699 1000 -78.98459 160 -89.02307 70 -94.97954 110 -115.91946 60 -119.94576 120 -130.94304 80 -141.01579 130 -146.96486 360 -171.02658 70 -174.00107 60 -217.00244 90 -219.97702 50 -248.07965 70 -297.15274 110 -311.16861 370 -312.17215 120 -313.16357 50 -325.18408 660 -326.18738 150 -327.18112 60 -337.23621 60 -339.19968 340 -340.20331 70 -665.35675 320 - -NAME: Sarmentoside B -PRECURSORMZ: 663.3021850585938 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JJSVXWKQLGHFES-QGZYWIHFSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC(=O)C)C(OC)C3O)CC2(O)CCC4C1C(OC(=O)C)CC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 190 -61.98699 1000 -63.96109 60 -78.98457 120 -89.02305 100 -94.97955 90 -115.91947 90 -119.94575 80 -141.01575 80 -146.96477 160 -217.00262 80 -255.23273 60 -297.15271 100 -311.16861 360 -312.17169 120 -325.1842 620 -326.18762 130 -339.19971 310 -340.20297 60 -585.39777 100 -665.35529 60 - -NAME: Sarmentoside B -PRECURSORMZ: 663.3021850585938 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48O13 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JJSVXWKQLGHFES-QGZYWIHFSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC(=O)C)C(OC)C3O)CC2(O)CCC4C1C(OC(=O)C)CC5(C)C(C6=CC(=O)OC6)CCC45O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 230 -61.98699 1000 -63.96108 90 -78.98458 100 -89.02307 110 -94.97952 100 -96.95879 60 -115.91947 120 -119.9458 50 -146.96474 60 -183.01125 80 -255.23283 50 -297.15292 80 -311.16867 290 -312.17191 80 -325.18427 490 -326.18771 110 -339.19971 240 -585.39795 80 - -NAME: DIGITONIN -PRECURSORMZ: 1227.5650634765623 -PRECURSORTYPE: [M-H]- -FORMULA: C56H92O29 -Ontology: Steroidal saponins -INCHIKEY: UVYVLBIGDKGWPX-KUAJCENISA-N -SMILES: OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(OC(CO)C(O)C3OC4OCC(O)C(O)C4O)OC5C(O)C(O)C(OC6CC7CCC8C(CCC9(C)C8C(O)C%10OC%11(OCC(C)CC%11)C(C)C%109)C7(C)CC6O)OC5CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014965; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -87.00741 70 -113.02316 200 -125.02316 80 -143.03377 110 -161.04448 90 -609.36395 530 -610.3678 160 -771.41772 260 -772.42157 100 -903.46075 1000 -904.46356 420 -905.46655 70 -933.47064 100 -1065.51392 70 -1095.52405 820 -1096.52625 420 -1097.53027 80 -1227.56519 910 -1228.56787 520 -1229.57202 110 - -NAME: DIGITONIN -PRECURSORMZ: 1227.5650634765623 -PRECURSORTYPE: [M-H]- -FORMULA: C56H92O29 -Ontology: Steroidal saponins -INCHIKEY: UVYVLBIGDKGWPX-KUAJCENISA-N -SMILES: OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(OC(CO)C(O)C3OC4OCC(O)C(O)C4O)OC5C(O)C(O)C(OC6CC7CCC8C(CCC9(C)C8C(O)C%10OC%11(OCC(C)CC%11)C(C)C%109)C7(C)CC6O)OC5CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -85.02818 210 -87.00742 120 -89.02306 160 -95.01252 130 -97.0282 90 -99.00746 60 -101.02309 420 -113.02318 770 -119.03374 50 -125.02319 150 -131.03378 60 -143.0338 250 -161.04449 380 -179.05511 60 -609.36414 1000 -610.36743 300 -771.41675 170 -772.42029 60 -903.45905 90 - -NAME: DIGITONIN -PRECURSORMZ: 1227.5650634765623 -PRECURSORTYPE: [M-H]- -FORMULA: C56H92O29 -Ontology: Steroidal saponins -INCHIKEY: UVYVLBIGDKGWPX-KUAJCENISA-N -SMILES: OCC1OC(OC2C(O)C(OC(CO)C2O)OC3C(OC(CO)C(O)C3OC4OCC(O)C(O)C4O)OC5C(O)C(O)C(OC6CC7CCC8C(CCC9(C)C8C(O)C%10OC%11(OCC(C)CC%11)C(C)C%109)C7(C)CC6O)OC5CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02818 570 -87.00742 180 -89.02306 130 -95.01251 320 -97.0282 150 -99.00747 120 -101.0231 680 -113.02318 1000 -125.02319 160 -131.0338 60 -143.03383 130 -161.04451 260 -609.36407 110 - -NAME: DIGITOXIN -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: -INCHIKEY: WDJUZGPOPHTGOT-DOMBIWABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03321 50 -63.96108 50 -65.03829 60 -78.98459 130 -85.02817 690 -93.03329 230 -111.04383 300 -129.05444 100 -503.30115 1000 -504.30481 260 -615.35382 120 -633.36426 820 -634.36755 270 -763.42731 190 -764.43127 70 - -NAME: DIGITOXIN -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: -INCHIKEY: WDJUZGPOPHTGOT-DOMBIWABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03321 120 -63.96109 70 -65.03829 120 -78.98458 110 -83.04894 100 -85.02817 1000 -93.03328 250 -111.04383 330 -129.05447 60 -373.23807 310 -374.24167 60 -503.30109 850 -504.30484 220 -633.36432 90 - -NAME: DIGITOXIN -PRECURSORMZ: 763.4273681640625 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O13 -Ontology: -INCHIKEY: WDJUZGPOPHTGOT-DOMBIWABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 233.8443239 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03322 210 -63.9611 110 -65.03831 170 -71.0125 50 -78.98459 100 -81.03323 70 -83.0489 170 -85.02817 1000 -93.03325 160 -111.0439 250 -373.23843 510 -374.24173 100 -503.30176 220 -504.30478 60 - -NAME: DIGOXIN -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: -INCHIKEY: LTMHDMANZUZIPE-QRZBQPCOSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 239.9590357 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03321 60 -65.03828 60 -85.02817 840 -93.03329 240 -111.04384 340 -129.05444 140 -439.28528 70 -475.3063 370 -476.30969 90 -519.29596 220 -520.29962 60 -605.36951 50 -649.35913 730 -650.36243 240 -779.42279 1000 -780.42627 380 -781.42889 70 - -NAME: DIGOXIN -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: -INCHIKEY: LTMHDMANZUZIPE-QRZBQPCOSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 239.9590357 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03321 110 -59.01249 60 -65.03829 90 -83.04893 80 -85.02817 1000 -93.03329 200 -111.04383 330 -129.05443 90 -345.24344 130 -439.28531 80 -475.30612 130 -519.2962 80 -649.35962 80 - -NAME: DIGOXIN -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: -INCHIKEY: LTMHDMANZUZIPE-QRZBQPCOSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: 239.9590357 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03323 190 -59.01247 70 -65.03831 130 -71.01251 50 -81.03324 60 -83.0489 150 -85.02817 1000 -93.03325 140 -111.04388 230 -135.08035 50 -309.22214 50 -327.23273 70 -345.24326 110 - -NAME: Melibiose -PRECURSORMZ: 341.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ZZFZYMBESA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF014995; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 430 -71.0125 290 -89.0231 640 -101.0231 450 -113.02316 180 -119.03378 90 -143.03387 60 -161.04457 80 -179.05522 160 -221.0661 450 -339.19974 1000 -340.20294 410 -341.19736 70 - -NAME: Melibiose -PRECURSORMZ: 341.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ZZFZYMBESA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF014996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01248 630 -71.0125 460 -73.02816 50 -89.02308 580 -101.02312 420 -113.0232 180 -119.03377 60 -221.06609 220 -339.19974 1000 -340.20328 420 -341.19669 70 - -NAME: Melibiose -PRECURSORMZ: 341.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ZZFZYMBESA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF014997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 1000 -71.0125 700 -73.02817 90 -85.02819 90 -89.02309 420 -101.02312 360 -113.02319 170 -183.01131 530 -184.01466 60 -221.06602 100 -339.19974 980 -340.20328 430 -341.1969 70 - -NAME: Gitoxin -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LKRDZKPBAOKJBT-CNPIRKNPSA-N -SMILES: O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 241.1004771 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03323 60 -65.03831 70 -83.04894 50 -85.02818 1000 -93.03329 310 -111.04385 420 -129.0545 170 -439.28522 80 -475.30591 140 -483.27496 810 -484.27878 220 -595.32825 70 -613.33807 970 -614.34149 330 -615.34509 60 -743.40247 540 -744.40582 220 -761.41174 60 -779.42279 280 -780.42694 110 - -NAME: Gitoxin -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LKRDZKPBAOKJBT-CNPIRKNPSA-N -SMILES: O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 241.1004771 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03323 100 -65.0383 90 -83.0489 80 -85.02817 1000 -93.03327 240 -95.01255 60 -111.04385 310 -129.05457 80 -353.21201 170 -457.29532 50 -475.30655 50 -483.27502 510 -484.27859 140 -613.33795 100 - -NAME: Gitoxin -PRECURSORMZ: 779.4223022460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LKRDZKPBAOKJBT-CNPIRKNPSA-N -SMILES: O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 241.1004771 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03322 200 -65.03831 140 -71.01248 50 -81.0333 50 -83.04892 150 -85.02818 1000 -93.0333 170 -95.01257 130 -111.04385 260 -353.21213 320 -354.21561 70 -483.2753 250 -484.27838 70 - -NAME: Melezitose -PRECURSORMZ: 503.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N -SMILES: OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2594522 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01248 540 -71.0125 380 -89.02309 820 -101.0231 470 -113.02318 400 -119.03378 390 -131.03383 190 -143.03389 250 -161.04457 230 -179.05518 400 -323.09814 1000 -324.1015 130 -341.10892 100 -503.16223 170 - -NAME: Melezitose -PRECURSORMZ: 503.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N -SMILES: OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2594522 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 1000 -71.0125 630 -85.02818 90 -89.0231 890 -101.0231 840 -113.02317 640 -119.03377 300 -131.03383 240 -143.03392 170 -161.04457 110 -179.05521 70 -323.09805 150 - -NAME: Melezitose -PRECURSORMZ: 503.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N -SMILES: OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2594522 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03324 90 -59.01248 1000 -71.0125 540 -85.02819 120 -89.0231 450 -101.0231 670 -113.02317 420 -119.03377 100 -131.03381 100 - -NAME: OUABAIN -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-HBYQJFLCSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01247 450 -71.01249 100 -73.02817 90 -85.02817 60 -89.02308 200 -101.0231 160 -103.03875 180 -119.03375 80 -163.06017 140 -179.07042 110 -291.17535 90 -309.18585 60 -331.15512 90 -335.16513 100 -353.17596 520 -354.17929 120 -371.18613 1000 -372.18951 220 -383.18655 80 -393.22845 60 -401.19711 210 -419.20782 770 -420.21115 180 -437.21808 490 -438.22159 120 -583.27637 350 -584.27991 100 - -NAME: OUABAIN -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-HBYQJFLCSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 1000 -69.03323 70 -71.0125 210 -73.02817 160 -85.02818 150 -89.02308 200 -101.02309 180 -103.03878 120 -135.08038 70 -177.05479 70 -178.06294 60 -179.07045 450 -247.14893 70 -291.17542 170 -309.18585 190 -327.19644 90 -331.15515 110 -335.16519 140 -345.17065 60 -353.17596 300 -354.17938 70 -357.17068 60 -371.18613 920 -372.18951 210 -383.18652 80 -401.19708 120 -419.20789 90 -437.21793 140 - -NAME: OUABAIN -PRECURSORMZ: 583.2760009765625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-HBYQJFLCSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: 228.1576093 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 1000 -69.03323 100 -71.01249 190 -73.02818 130 -83.01252 80 -85.02818 180 -89.02309 100 -101.02308 70 -135.08034 140 -160.08846 50 -161.09636 70 -177.05486 70 -178.06284 90 -179.07051 360 -247.14874 60 -291.1752 100 -309.18591 150 -327.1962 90 -335.16492 50 -353.17578 60 -371.186 300 -372.18954 70 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01247 70 -284.03262 730 -285.03894 210 -417.08298 1000 -417.21027 70 -418.08643 210 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02979 140 -284.03256 1000 -285.03818 240 -417.0827 110 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01249 80 -227.03462 500 -228.03801 60 -255.02977 1000 -256.03549 200 -284.03256 970 -285.03876 270 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015061; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95882 50 -178.99783 60 -284.03259 1000 -285.03964 420 -286.04398 50 -739.21021 470 -740.2135 160 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02979 50 -284.03253 1000 -285.03882 280 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03459 170 -255.02979 500 -256.03543 100 -284.03256 1000 -285.03839 250 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1304321289062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.02753 1000 -301.03262 220 -595.1311 390 -596.13483 110 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1304321289062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.0275 1000 -301.03165 180 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1304321289062 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02986 200 -271.0249 420 -272.02905 70 -300.02753 1000 -301.03128 160 - -NAME: lespenefril -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PUPKKEQDLNREIM-QNSQPKOQSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 223.3329166 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -285.0405 820 -286.04382 120 -430.09048 320 -431.09802 1000 -432.10162 210 -577.15643 180 -578.16016 50 - -NAME: lespenefril -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PUPKKEQDLNREIM-QNSQPKOQSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 223.3329166 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.02481 380 -284.02975 70 -285.04056 1000 -286.04395 150 -430.09055 180 -431.09711 120 - -NAME: lespenefril -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PUPKKEQDLNREIM-QNSQPKOQSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 223.3329166 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02983 90 -283.02475 1000 -284.02902 170 -285.04059 1000 -286.04395 150 - -NAME: avicularin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.0275 710 -301.03503 1000 -302.03873 140 -433.07739 220 - -NAME: avicularin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.00259 60 -178.99777 60 -271.0249 60 -300.02753 1000 -301.03473 640 -302.03864 90 - -NAME: avicularin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.00261 210 -178.9978 110 -243.02969 60 -255.02985 300 -271.0249 560 -272.02902 90 -300.02753 1000 -301.03403 340 - -NAME: afzelin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -284.0325 460 -285.04013 1000 -286.04398 140 -431.09827 400 -432.1019 80 - -NAME: afzelin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.03464 50 -255.02985 150 -256.03705 50 -284.0325 1000 -285.04001 940 -286.04401 130 -431.09824 50 - -NAME: afzelin -PRECURSORMZ: 431.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -227.03464 490 -228.03801 60 -229.05045 180 -255.0298 1000 -256.03522 190 -257.04565 130 -284.03256 1000 -285.04001 740 -286.04391 100 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -315.0148 90 -316.02213 1000 -317.02859 340 -479.08295 490 -480.08655 110 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -316.02234 1000 -317.02753 240 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -151.00259 70 -178.99777 80 -270.01697 110 -271.02487 370 -272.0285 50 -287.01962 210 -288.02472 50 -316.02219 1000 -317.02664 190 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -85.02814 60 -113.02316 140 -285.04047 1000 -286.04379 150 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 50 -71.01247 50 -85.02814 90 -113.02315 70 -229.05016 50 -257.04553 70 -285.0405 1000 -286.04385 150 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0725402832031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 110 -71.01246 120 -85.02814 140 -99.00748 50 -163.00264 60 -213.05527 70 -229.0502 330 -257.04556 220 -285.04053 1000 -286.04385 150 - -NAME: nicotiflorin -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -284.0325 240 -285.04022 1000 -286.04391 140 -593.15228 580 -594.15558 170 - -NAME: nicotiflorin -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03268 720 -285.04025 1000 -286.04385 140 - -NAME: nicotiflorin -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -227.03456 170 -229.05029 130 -255.02979 470 -256.03552 90 -257.04547 120 -284.03247 1000 -285.03995 850 -286.04385 110 - -NAME: tiliroside -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid 3-O-p-coumaroyl glycosides -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -284.03247 360 -285.04013 1000 -286.04391 140 -307.08246 90 -593.1308 340 -594.13403 110 - -NAME: tiliroside -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid 3-O-p-coumaroyl glycosides -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -145.02837 90 -255.0298 70 -284.03265 940 -285.04016 1000 -286.04388 140 - -NAME: tiliroside -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid 3-O-p-coumaroyl glycosides -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -145.02838 140 -151.00262 60 -227.03468 230 -229.05022 120 -255.02982 630 -256.03632 160 -257.04568 120 -284.03265 1000 -285.04004 710 -286.04391 100 - -NAME: quercitrin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -300.02747 790 -301.03488 1000 -302.0387 150 -447.09302 380 -448.09686 90 - -NAME: quercitrin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.00264 60 -178.99777 60 -271.02496 50 -300.02747 1000 -301.03473 750 -302.03882 110 - -NAME: quercitrin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -151.00259 250 -163.00269 50 -178.99767 130 -243.02969 60 -255.02977 310 -271.02481 520 -272.02905 80 -300.0275 1000 -301.0343 440 -302.03845 60 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0674743652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.03513 1000 -302.03873 160 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0674743652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.00259 150 -178.99777 140 -301.03528 1000 -302.03888 160 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0674743652344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01247 60 -107.0126 100 -109.02826 50 -121.02829 170 -151.00261 1000 -152.0056 60 -163.00266 130 -178.99777 510 -229.05031 70 -245.04536 90 -255.02974 150 -273.04041 100 -283.02478 100 -301.0354 920 -302.03906 140 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -315.01471 230 -316.02209 790 -317.02573 120 -330.03809 130 -331.04587 1000 -332.04941 170 -477.10416 240 -478.1077 60 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -315.0148 420 -316.02219 1000 -317.02588 150 -330.03812 50 -331.04575 100 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.02487 170 -287.01993 190 -315.01492 490 -316.02219 1000 -317.02585 150 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0991821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02673 50 -301.03525 1000 -302.03873 150 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0991821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.00261 190 -178.9978 180 -300.02707 70 -301.03519 1000 -302.03867 150 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0991821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.01261 100 -121.02827 170 -151.00261 1000 -152.00586 70 -169.01337 60 -178.99782 530 -255.02985 50 -271.02493 80 -273.04062 70 -300.02725 60 -301.03528 670 -302.03876 100 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.18798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -145.02837 120 -284.0325 870 -285.03983 420 -413.08765 80 -593.15143 1000 -594.15527 260 -739.18945 200 -740.1925 70 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.18798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -145.02837 60 -255.02985 60 -284.03247 1000 -285.03943 340 -593.15204 60 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.18798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.02841 70 -227.03461 160 -255.02972 480 -256.03592 100 -284.03262 1000 -285.03879 260 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -178.99768 110 -299.01974 120 -300.02744 750 -301.03467 370 -917.25793 1000 -918.26172 400 -919.26416 70 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.01981 50 -300.02744 1000 -301.03351 280 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00256 100 -178.99776 60 -255.02966 190 -271.02478 410 -272.0296 70 -300.02731 1000 -301.03238 190 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.01978 80 -300.02652 90 -301.0351 1000 -302.03857 150 -599.10486 110 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00258 150 -169.01334 110 -178.99765 160 -299.01971 70 -300.02725 210 -301.03516 1000 -302.03867 150 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -107.01257 90 -121.0283 160 -125.02321 170 -151.00261 1000 -152.00586 70 -163.00266 80 -169.01324 250 -178.99777 530 -229.05037 50 -243.02979 50 -245.04543 60 -255.02972 180 -271.02484 210 -272.02881 50 -273.04074 100 -283.02481 60 -299.01968 60 -300.02731 370 -301.03528 870 -302.03885 130 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -178.99768 90 -299.01971 70 -300.0274 1000 -301.0332 220 -755.20465 370 -756.20813 120 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.0274 1000 -301.03177 160 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02975 190 -271.02481 400 -272.02942 60 -300.0274 1000 -301.03128 150 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -314.04324 530 -315.04962 190 -477.10394 1000 -478.10748 230 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -243.0296 80 -271.02478 110 -285.04025 110 -286.04776 80 -299.01956 60 -314.04321 1000 -315.04797 230 -477.1041 90 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -243.02953 920 -244.03305 110 -257.04535 350 -270.01688 70 -271.02478 1000 -272.02841 140 -285.04041 800 -286.04712 290 -299.01971 310 -300.02689 180 -314.04324 960 -315.04828 220 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -284.03241 240 -285.0401 1000 -286.0437 150 -593.15155 560 -594.1554 160 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03241 710 -285.04001 1000 -286.04391 140 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -227.03459 170 -229.05016 140 -255.02974 480 -256.03568 100 -257.04559 120 -284.03259 1000 -285.04004 890 -286.04385 130 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -299.01956 60 -301.03513 410 -302.03857 50 -446.0856 680 -447.09293 1000 -448.09647 200 -593.15204 680 -594.15533 190 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -299.01962 780 -300.02536 200 -301.03513 1000 -302.03851 150 -446.08557 490 -447.09167 290 -448.09586 50 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.02478 130 -299.01962 1000 -300.02463 210 -301.03543 560 -302.03873 80 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -284.03253 1000 -285.03949 460 -286.04373 60 -429.08258 80 -609.14655 520 -610.14966 150 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02965 70 -284.0325 1000 -285.03867 300 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03455 220 -255.02966 620 -256.03482 110 -284.03253 1000 -285.03833 260 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -283.0246 70 -285.04025 230 -417.08252 320 -418.086 60 -430.09039 1000 -431.09604 470 -432.1001 80 -563.14044 540 -564.1438 150 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.02466 1000 -284.02899 170 -285.04056 550 -286.04382 80 -417.08282 70 -430.0903 680 -431.09515 200 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02975 60 -283.02466 1000 -284.02866 160 -285.04065 270 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -298.04819 100 -299.05588 1000 -300.05948 140 -753.22534 120 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02469 110 -284.03229 100 -298.04816 550 -299.05579 1000 -300.05923 140 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2247314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -255.02974 180 -256.03726 80 -283.02475 1000 -284.0321 540 -285.03619 60 -298.04819 580 -299.05576 650 -300.05923 90 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -283.0246 70 -285.04019 690 -286.04379 100 -430.09048 740 -431.09775 1000 -432.10117 190 -447.09338 790 -448.09668 170 -593.15198 530 -594.15558 150 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.02469 830 -284.03024 190 -285.04031 1000 -286.04385 150 -430.09039 500 -431.09613 200 -447.09329 130 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02974 80 -283.02466 1000 -284.02927 190 -285.04053 470 -286.04382 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03244 1000 -285.03906 320 -579.13617 500 -580.13947 140 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02972 80 -284.03259 1000 -285.03827 250 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03461 260 -255.02974 660 -256.03503 120 -284.03259 1000 -285.03812 230 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -330.03799 110 -331.04547 180 -372.04861 860 -373.05588 1000 -374.05969 170 -477.10382 200 -519.11401 180 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -181.01338 50 -209.00861 60 -315.01471 750 -316.02151 390 -317.02536 50 -330.03799 440 -331.04544 380 -332.04901 50 -357.02533 380 -358.03 90 -372.04852 1000 -373.05566 850 -374.05945 140 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -271.02472 60 -287.01974 140 -315.01465 1000 -316.02078 330 -330.03796 90 -357.0253 80 -372.04855 70 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1566772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -193.01352 50 -313.03537 50 -314.04306 1000 -315.04916 310 -639.1571 360 -640.1601 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1566772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.01953 180 -314.04303 1000 -315.04816 220 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1566772460938 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -165.01826 70 -271.02475 150 -299.01953 1000 -300.02328 150 -314.04309 560 -315.04758 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -314.04303 1000 -315.04846 250 -609.14636 340 -610.14972 100 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.01935 180 -314.04303 1000 -315.04742 210 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.02484 140 -299.0195 1000 -300.02298 160 -314.04324 590 -315.04709 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -298.048 1000 -299.05511 560 -300.05927 80 -314.04306 100 -443.09827 60 -623.16193 360 -624.16541 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.0246 230 -284.03021 50 -298.048 1000 -299.05444 350 -314.04306 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.02965 110 -283.0246 1000 -284.02948 200 -298.04807 460 -299.0199 80 -299.05414 140 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1832885742188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -300.02722 300 -301.03363 90 -462.0802 60 -595.1308 1000 -596.13361 250 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1832885742188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.01965 130 -300.02737 1000 -301.03284 210 -462.08054 70 -595.13037 60 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1832885742188 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02974 90 -271.02478 180 -299.01965 340 -300.02731 1000 -301.03232 180 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -78.98455 70 -94.97947 110 -96.95874 1000 -98.95457 60 -116.9273 60 -142.96426 60 -285.04037 90 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.98455 60 -79.95597 80 -94.97948 120 -96.95873 1000 -98.95458 60 -116.9273 60 -284.03253 80 -285.04034 220 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95597 120 -80.9638 60 -94.97949 110 -95.95093 50 -96.95874 1000 -98.95459 60 -116.9273 50 -284.03259 80 -285.04034 140 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97953 120 -96.95876 350 -130.94295 80 -284.03259 480 -285.04007 440 -286.0437 60 -593.15161 1000 -594.15533 280 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -94.97953 70 -96.95875 190 -284.03256 1000 -285.03949 470 -286.04373 60 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97953 90 -96.95876 280 -115.91948 70 -227.03459 150 -255.02972 450 -256.03552 90 -284.03259 1000 -285.03918 370 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 321.6107132 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -314.04306 600 -315.05087 1000 -316.05402 140 -769.22076 540 -770.22351 180 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 321.6107132 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -165.01834 50 -299.01971 150 -314.0434 1000 -315.05035 530 -316.05405 60 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 321.6107132 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -165.01836 170 -271.02484 160 -299.01947 1000 -300.02411 180 -314.04318 680 -315.04971 240 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.20947265625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -329.03 100 -330.0372 60 -344.05344 1000 -345.06036 600 -346.06442 80 -801.21045 440 -802.21436 150 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.20947265625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -301.03522 50 -329.03009 630 -330.0365 240 -344.0535 1000 -345.05948 310 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.20947265625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -286.0119 130 -287.01932 90 -301.03522 230 -302.04181 80 -314.00681 110 -329.03015 1000 -330.03546 230 -344.05347 210 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -169.01323 70 -297.06125 90 -299.0195 100 -300.0264 110 -301.03488 1000 -302.03839 150 -599.10461 130 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00249 140 -169.01311 180 -178.99762 120 -299.01935 60 -300.02673 150 -301.03497 1000 -302.03848 150 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.104248046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -107.01248 90 -121.02816 150 -125.02306 170 -151.00244 1000 -152.00566 70 -163.0025 90 -169.01323 470 -178.9976 560 -229.05022 60 -243.02953 60 -245.04518 60 -255.02959 180 -271.02463 200 -273.04065 90 -283.02454 70 -299.01935 50 -300.02707 240 -301.03494 950 -302.03845 140 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -298.04794 1000 -299.05466 460 -300.05896 60 -607.16681 340 -608.17035 100 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02454 220 -298.04791 1000 -299.05423 340 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02956 110 -283.02441 1000 -284.02924 200 -298.04788 480 -299.05417 150 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -298.04788 1000 -299.05487 450 -300.05908 50 -607.16687 790 -608.1701 210 -649.17688 430 -650.18024 120 -689.20837 110 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02444 100 -298.04788 1000 -299.05417 290 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091064453125 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02956 90 -283.02441 1000 -284.02917 180 -298.04785 880 -299.0538 230 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -193.01332 50 -298.04785 1000 -299.05319 240 -577.15649 370 -578.15961 100 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02451 240 -298.04791 1000 -299.0528 220 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02957 100 -283.02448 1000 -284.02856 160 -298.04791 450 -299.05298 100 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -314.043 170 -315.05084 1000 -316.05399 150 -623.16156 290 -624.16504 90 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.01929 130 -300.02692 160 -314.04297 530 -315.05048 1000 -316.05386 150 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1617431640625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -243.02951 220 -255.02948 130 -257.04523 60 -271.02463 400 -272.03119 110 -285.04013 150 -286.04681 50 -299.01932 1000 -300.02673 960 -301.03046 130 -314.043 500 -315.05045 690 -316.05377 110 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.01953 80 -300.02722 590 -301.03482 1000 -302.03848 130 -755.2041 730 -756.20758 240 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02719 1000 -301.03436 490 -302.03839 60 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00246 120 -178.99757 80 -255.0296 180 -271.0246 360 -272.02917 60 -300.02722 1000 -301.03351 270 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.2697493 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -315.01425 70 -316.02145 50 -329.02994 60 -330.0376 860 -331.04504 1000 -332.04895 150 -477.10361 300 -478.10703 70 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1038513183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.2697493 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -181.01317 60 -287.0192 90 -315.01453 980 -316.02124 550 -317.02518 80 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5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SSVHQKZUFBBLJY-OELQVNMVSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -243.02937 70 -255.0296 370 -270.01675 60 -271.0246 540 -272.03186 190 -299.01947 1000 -300.0267 590 -301.03082 80 -314.043 80 -315.05081 120 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03214 1000 -285.03885 320 -579.13568 510 -580.13916 140 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02951 80 -284.03217 1000 -285.03778 240 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03432 280 -255.02953 680 -256.03458 130 -284.03217 1000 -285.0376 230 - -NAME: myricitrin -PRECURSORMZ: 463.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -315.01489 50 -316.02228 1000 -317.02866 370 -463.0882 470 -464.09113 100 - -NAME: myricitrin -PRECURSORMZ: 463.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -316.02216 1000 -317.02811 280 - -NAME: myricitrin -PRECURSORMZ: 463.08819580078114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015558; origin=Vaniya/Fiehn Natural 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-IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.0275 1000 -301.03421 400 -302.0387 50 - -NAME: Quercetin 3-O-malonylglucoside -PRECURSORMZ: 549.0885620117188 -PRECURSORTYPE: [M-H]- -FORMULA: C24H22O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NBQPHANHNTWDML-UJKBSQBPSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.8049517 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00266 130 -178.99779 70 -255.02972 260 -271.02487 490 -272.02911 80 -300.02728 1000 -301.03299 260 - -NAME: guajavarin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.02737 1000 -301.03415 400 -433.07724 420 -434.08063 90 - -NAME: guajavarin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.02737 1000 -301.03329 270 - -NAME: guajavarin -PRECURSORMZ: 433.07763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.00266 80 -255.02969 220 -271.02487 470 -272.02893 80 -300.02725 1000 -301.03238 210 - -NAME: Quercitrin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -300.02722 810 -301.03467 1000 -302.03839 140 -447.09299 410 -448.09634 80 - -NAME: Quercitrin -PRECURSORMZ: 447.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015593; 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Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -300.02719 610 -301.03461 720 -302.0383 100 -609.14587 1000 -610.14923 270 - -NAME: RUTOSIDE (rutin) -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 227.7127405 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02713 1000 -301.03415 460 -302.03827 60 - -NAME: RUTOSIDE (rutin) -PRECURSORMZ: 609.1461181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 227.7127405 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00244 120 -178.99751 80 -255.02959 180 -271.0246 360 -272.02893 60 -300.02722 1000 -301.03336 270 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: HEZIERXQNQUEDU-HOVFXXKWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -73.02804 80 -97.02812 50 -101.02304 400 -125.02306 130 -143.03372 90 -161.04439 210 -163.06006 160 -205.07095 80 -221.06606 50 -247.08186 130 -323.09796 150 -367.12415 140 -409.13495 70 -469.15591 300 -471.34753 1000 -472.35071 270 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: HEZIERXQNQUEDU-HOVFXXKWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01241 70 -73.02804 100 -97.02811 50 -101.02302 370 -125.02305 80 -143.03374 60 -161.04445 50 -205.07097 50 -471.34726 1000 -472.35107 270 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: HEZIERXQNQUEDU-HOVFXXKWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01241 100 -73.02804 100 -101.023 250 -125.02309 50 -471.34778 1000 -472.35101 280 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -71.01241 120 -73.02805 100 -85.02806 90 -89.02298 180 -101.02302 180 -103.03866 160 -119.03361 70 -163.06012 100 -569.38422 1000 -570.38788 330 -613.37433 570 -614.37762 200 -655.38446 50 -775.42712 210 -776.43109 80 -939.49554 390 -940.49866 190 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.01241 190 -73.02805 130 -85.02809 180 -89.023 150 -101.02303 160 -103.03867 90 -569.38458 1000 -570.38776 350 -571.39087 50 -613.37433 260 -614.37793 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01241 300 -73.02804 170 -85.02811 330 -89.02298 100 -101.02303 90 -455.35281 50 -497.36343 250 -498.36722 80 -509.36307 60 -569.38483 1000 -570.3877 350 -571.39099 50 -613.37415 60 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1221.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O27 -Ontology: Triterpene saponins -INCHIKEY: CQUSHZSCDGSFBF-WQCRFNKMSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -85.02806 60 -101.02301 80 -113.02303 230 -131.03371 250 -145.04939 100 -163.06001 50 -337.11389 120 -423.15067 150 -483.17166 830 -484.17523 120 -555.19275 70 -665.39081 430 -666.39447 130 -1075.53308 60 -1131.55896 100 -1221.58997 1000 -1222.59229 540 -1223.59521 90 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1221.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O27 -Ontology: Triterpene saponins -INCHIKEY: CQUSHZSCDGSFBF-WQCRFNKMSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -85.02806 150 -101.02303 70 -113.02303 310 -131.03369 180 -143.03368 70 -337.11392 170 -483.17151 140 -665.39038 1000 -666.39362 300 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1221.5909423828123 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O27 -Ontology: Triterpene saponins -INCHIKEY: CQUSHZSCDGSFBF-WQCRFNKMSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -85.02807 190 -101.02303 60 -113.02303 170 -131.03371 70 -143.03368 60 -665.39038 1000 -666.39362 310 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6124267578123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: Triterpene saponins -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -469.15573 110 -541.17682 140 -601.1983 460 -602.20184 80 -673.21967 120 -681.38525 80 -1223.56812 140 -1224.57251 70 -1355.61206 1000 -1356.61328 570 -1357.61804 60 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6124267578123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: Triterpene saponins -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -101.02299 60 -113.02302 270 -131.03363 220 -143.03374 70 -205.07095 80 -263.07681 120 -321.08221 70 -337.11349 350 -365.10837 90 -409.13458 120 -469.15555 1000 -470.15894 130 -541.17712 230 -601.19812 550 -602.20154 100 -673.21948 60 -681.38544 420 -682.38892 120 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6124267578123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: Triterpene saponins -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -97.02811 100 -99.00739 160 -99.04379 90 -101.02305 310 -113.02304 1000 -115.03873 340 -116.92719 80 -125.02309 130 -127.03876 120 -129.01804 120 -131.03366 610 -143.03368 510 -145.04932 60 -149.04431 60 -173.04449 60 -205.07094 460 -263.07697 220 -277.09256 100 -321.08234 180 -337.11362 790 -338.11697 70 -347.09778 70 -365.10846 110 -391.30026 160 -409.13477 70 -469.1557 610 -470.15897 80 -519.33203 60 -681.3855 370 -682.3891 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -647.38019 1000 -648.38312 380 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.0124 70 -75.00732 400 -85.02805 240 -113.02303 420 -157.01305 70 -175.0237 60 -471.34766 210 -472.35089 60 -647.37964 1000 -648.38354 380 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03311 160 -59.0124 160 -71.01239 310 -72.99166 80 -75.00733 1000 -85.02806 1000 -87.00735 130 -95.01248 90 -99.00739 130 -113.02302 840 -157.01315 60 -439.32162 80 -471.34781 400 -472.35065 110 -647.37994 130 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: Triterpenoids -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -89.02301 60 -471.34729 70 -585.37927 60 -603.39038 490 -604.39368 170 -749.44885 480 -750.45215 200 -881.49182 1000 -882.49463 480 -883.49713 100 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: Triterpenoids -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01242 360 -73.02805 70 -85.02811 130 -89.02302 310 -101.02302 140 -113.02309 80 -127.03876 190 -131.03372 130 -145.0495 90 -423.32681 200 -471.34778 1000 -472.35098 270 -585.3797 350 -586.38287 120 -603.38995 900 -604.39343 320 -749.44745 220 -750.45123 80 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4903564453125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: Triterpenoids -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01242 540 -73.02805 110 -85.02811 250 -87.00732 60 -89.02303 300 -101.02301 150 -109.02816 60 -113.02312 70 -127.03881 140 -131.03375 100 -423.32642 230 -424.33041 60 -471.34723 1000 -472.35068 290 -585.37939 240 -586.38336 80 -603.39032 240 -604.39398 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -113.02305 80 -523.37891 80 -939.49622 1000 -940.49878 480 -941.5022 100 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -71.01241 340 -75.00732 170 -85.0281 330 -89.02301 90 -95.01247 190 -99.00737 240 -101.02303 90 -113.02306 1000 -157.01311 60 -161.04448 70 -453.33688 110 -455.353 170 -523.37921 410 -524.38269 130 -537.35852 70 -569.38477 180 -570.38776 60 -613.37445 270 -614.37756 90 -713.42749 50 -731.43829 70 -939.49615 260 -940.49902 120 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.01242 570 -73.02807 70 -75.00733 250 -83.01244 50 -85.02808 760 -89.02305 70 -95.01245 310 -99.00739 360 -101.02306 110 -113.0231 1000 -453.33719 280 -454.34079 60 -455.35242 230 -456.35614 50 -497.36368 50 -523.37848 70 -537.3584 60 -569.38403 200 -570.38824 70 -613.37427 130 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -523.3786 60 -909.48657 1000 -910.48987 480 -911.4931 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -71.01241 370 -73.02805 60 -75.00732 310 -85.02811 710 -87.00735 50 -89.02301 80 -95.01249 140 -99.00738 450 -101.02303 100 -113.02306 1000 -131.03363 180 -139.0025 90 -157.01312 110 -453.3371 200 -455.35284 350 -456.35623 80 -523.37915 790 -524.38269 260 -537.35834 110 -551.37469 50 -569.38483 510 -570.38782 170 -587.39545 70 -613.37445 380 -614.37769 120 -683.41669 180 -684.41992 60 -909.48499 590 -910.48792 270 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01241 430 -73.02805 70 -75.00732 310 -83.01241 60 -85.0281 1000 -95.01244 140 -99.00738 490 -113.02308 660 -453.33707 300 -454.34033 80 -455.35245 320 -456.35614 70 -497.3634 60 -523.37848 80 -537.35742 70 -569.38397 270 -570.38818 100 -613.37476 100 -683.41589 60 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -793.4375 100 -955.49072 1000 -956.49347 480 -957.49628 110 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -71.01239 530 -72.99158 60 -75.00732 250 -83.01242 270 -85.02808 280 -89.02299 510 -95.01243 290 -99.00736 340 -101.02303 540 -111.00739 920 -113.02306 740 -119.03359 290 -129.01804 80 -139.00237 360 -157.01306 140 -161.04453 60 -455.35278 390 -456.35675 100 -483.34763 110 -511.34241 60 -523.37872 130 -551.37347 570 -552.37701 190 -569.3844 750 -570.38763 250 -571.36279 80 -587.39557 80 -595.3642 50 -613.37451 50 -731.43713 270 -732.44165 100 -793.43903 890 -794.44214 360 -795.44464 60 -955.49066 1000 -956.49445 470 -957.49756 110 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -67.01749 60 -71.01239 1000 -72.99166 170 -73.02805 100 -75.00732 330 -83.01241 350 -85.02806 630 -87.00732 60 -89.02299 470 -95.01243 450 -99.0074 370 -101.02306 610 -111.00739 550 -113.02304 780 -119.03367 170 -129.01804 50 -139.00241 210 -437.34229 80 -453.33722 200 -455.35281 610 -456.35629 180 -483.34784 130 -497.36383 230 -511.34299 70 -523.37903 110 -551.37433 600 -552.37775 200 -569.38452 720 -570.38788 230 -587.39502 80 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: Diterpene glycosides -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01236 280 -71.01234 280 -73.02797 140 -85.02801 110 -89.02296 140 -101.02303 420 -103.03868 80 -113.02309 210 -119.03365 50 -143.03378 80 -159.02872 70 -161.04445 450 -163.06012 80 -483.29572 550 -484.29941 130 -627.33838 150 -629.354 170 -645.34869 1000 -646.35223 300 -791.40802 660 -792.41125 250 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: Diterpene glycosides -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0124 690 -71.0124 940 -73.02807 420 -83.01243 120 -85.02807 420 -89.02301 180 -95.01246 70 -99.00741 140 -101.02306 1000 -103.0387 60 -113.02306 560 -143.03374 90 -159.02878 150 -161.04437 590 -483.29633 270 -484.29968 60 -645.34973 60 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4070434570312 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: Diterpene glycosides -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01749 90 -57.03316 70 -59.0124 850 -71.01241 1000 -73.02807 440 -83.01243 180 -85.02808 610 -87.00736 50 -89.02303 80 -95.01245 100 -99.0074 130 -101.02307 740 -113.02306 410 -159.02881 50 -161.0444 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -631.38531 1000 -632.38849 370 -633.39172 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03313 80 -59.01237 50 -71.01237 60 -75.00732 980 -85.02806 610 -95.01243 100 -99.00729 50 -112.01526 60 -113.02303 710 -129.01797 80 -157.01306 120 -175.02364 80 -455.35303 250 -456.35593 70 -509.36374 70 -555.36859 100 -631.38501 1000 -632.38861 370 -633.39117 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03312 170 -59.01239 80 -71.01242 120 -72.99167 70 -75.00734 1000 -85.02807 890 -95.01244 130 -99.00734 60 -113.02303 480 -455.35303 220 -456.35617 60 -555.36853 60 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: Triterpene saponins -INCHIKEY: SADMZZOVORDXCH-ZMEMNUANSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -89.02299 50 -101.02304 60 -113.02304 100 -143.03366 60 -161.04431 100 -179.05502 140 -221.06607 270 -263.07709 70 -323.09802 220 -383.11902 850 -384.12259 110 -485.15076 440 -486.15411 70 -733.453 1000 -734.45636 380 -735.45929 60 -775.46307 110 -1219.61145 170 -1220.61438 100 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: Triterpene saponins -INCHIKEY: SADMZZOVORDXCH-ZMEMNUANSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -89.023 60 -101.02305 140 -113.02304 130 -131.03366 90 -161.04434 180 -221.06607 290 -323.09793 230 -383.11893 150 -733.45367 1000 -734.45703 380 -735.45935 60 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: Triterpene saponins -INCHIKEY: SADMZZOVORDXCH-ZMEMNUANSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -85.02807 100 -87.00733 60 -101.02302 180 -113.02304 170 -131.03369 80 -161.04433 180 -221.06606 80 -323.09811 80 -455.35272 60 -733.45294 1000 -734.45624 390 -735.45953 70 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: WBVHESCDDDNHNK-RGYLSWJQSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -113.02303 100 -143.03365 80 -161.04431 60 -179.05504 90 -263.07697 60 -323.09784 60 -353.10852 90 -383.11884 230 -455.1402 230 -485.15082 100 -497.15048 190 -515.16107 330 -516.16425 50 -617.19299 180 -733.45367 1000 -734.45703 340 -775.46362 100 -1189.60181 190 -1190.60376 100 -1219.61133 150 -1220.61511 80 -1351.65234 250 -1352.65698 150 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: WBVHESCDDDNHNK-RGYLSWJQSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.02298 50 -113.02303 110 -143.03368 70 -161.04431 70 -221.06604 130 -323.09805 90 -383.11902 140 -455.1402 70 -733.45288 1000 -734.4563 350 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: WBVHESCDDDNHNK-RGYLSWJQSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -101.02299 70 -113.02303 130 -161.04433 100 -221.06604 70 -323.09811 50 -733.45276 1000 -734.45618 340 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: GIGFPDQFYRZAOT-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OCC(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -113.02302 90 -179.05505 80 -263.07681 80 -323.09778 100 -353.10858 200 -425.12988 150 -455.14017 70 -467.13986 110 -485.15088 400 -486.15433 60 -587.18286 200 -733.45392 1000 -734.45728 350 -775.46448 60 -1159.58972 200 -1160.59399 110 -1189.60095 140 -1190.60376 70 -1321.64099 290 -1322.64453 180 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: GIGFPDQFYRZAOT-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OCC(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.02299 50 -113.02303 110 -131.03368 60 -191.05513 110 -293.08737 80 -323.09781 60 -353.10855 150 -425.12982 90 -733.45386 1000 -734.45728 350 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: GIGFPDQFYRZAOT-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OCC(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -101.02299 60 -113.02304 110 -131.03369 60 -161.04433 80 -191.05516 60 -293.08768 80 -733.45276 1000 -734.45618 360 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: DUPDAJGZMLLYNK-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OCC(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -113.02301 90 -179.05501 80 -263.07697 80 -323.09808 100 -353.10852 200 -425.12979 150 -455.14014 70 -467.14038 110 -485.15076 390 -486.15442 60 -587.18256 200 -733.45282 1000 -734.45618 340 -775.46332 60 -1159.59058 180 -1160.59277 100 -1189.59937 120 -1190.60376 70 -1321.64258 250 -1322.64563 150 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: DUPDAJGZMLLYNK-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OCC(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.02298 50 -113.02302 110 -131.03368 60 -191.05511 110 -293.08752 90 -323.09799 60 -353.10852 160 -425.1297 100 -733.453 1000 -734.45636 340 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.643310546875 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: DUPDAJGZMLLYNK-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OCC(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -101.02298 70 -113.02303 120 -131.03368 70 -161.0443 80 -191.05515 60 -293.08755 80 -455.35242 50 -733.45306 1000 -734.45642 350 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -909.48541 1000 -910.48926 470 -911.49524 120 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -71.01241 750 -73.02805 220 -75.00732 280 -83.01241 70 -85.02811 610 -87.00734 140 -87.04374 60 -89.02301 170 -95.01247 90 -99.00735 520 -101.02302 190 -103.03864 90 -113.02305 1000 -115.03867 240 -131.03365 380 -139.00253 90 -143.03375 300 -157.01311 140 -163.06009 120 -205.071 300 -437.34222 120 -613.37415 50 -909.48474 400 -910.48865 200 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01241 1000 -73.02805 360 -75.00733 370 -83.01241 110 -85.02808 880 -87.00736 330 -87.04373 140 -89.02299 100 -95.01244 120 -99.00738 700 -101.02305 140 -113.02306 710 -115.03871 290 -131.03366 260 -143.03366 150 -205.07094 60 -425.34198 60 -437.34186 210 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -941.51239 1000 -942.51556 460 -943.51825 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -71.0124 780 -73.02805 290 -75.00732 460 -83.01242 90 -85.02807 1000 -87.00735 190 -87.04375 80 -89.02299 480 -95.01246 210 -99.00739 510 -101.02305 820 -103.03869 260 -112.01529 50 -113.02308 810 -115.03871 320 -119.03362 210 -131.03362 340 -139.00235 200 -143.03374 510 -145.04951 70 -157.01303 180 -161.04449 200 -163.06013 370 -205.07098 680 -457.36847 140 -615.3902 160 -941.51221 630 -942.51617 310 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.0124 1000 -72.99163 70 -73.02805 390 -75.00732 460 -83.01242 120 -85.02807 860 -87.00737 360 -87.04372 140 -89.02299 270 -95.01246 230 -99.0074 560 -101.02306 470 -103.03875 100 -113.02307 650 -115.03875 330 -131.03368 300 -143.03369 260 -205.07085 120 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01249 150 -61.98701 930 -63.96109 420 -71.01251 80 -78.9846 1000 -89.02312 60 -94.97958 300 -101.02316 70 -115.91952 140 -116.92733 70 -183.10187 80 -327.05124 100 -328.0546 90 -587.39575 110 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 180 -61.987 1000 -63.96109 640 -71.01253 100 -78.9846 880 -94.97955 310 -101.02315 50 -115.91953 180 -116.9273 80 -327.05115 60 -328.05463 50 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01249 150 -61.987 970 -63.9611 1000 -71.01254 70 -78.9846 460 -79.95605 100 -94.97955 260 -115.91953 170 -116.92732 60 -133.02841 50 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7384033203123 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: Triterpene saponins -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -113.02319 60 -291.20004 60 -311.16867 440 -312.17203 90 -325.18423 820 -326.1875 430 -327.18015 130 -337.11414 90 -469.15622 150 -587.39532 1000 -588.39893 580 -589.40173 190 -603.3902 110 -897.48615 110 -980.56238 80 -981.56299 100 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7384033203123 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: Triterpene saponins -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -113.02319 60 -183.01146 70 -197.02715 70 -291.20001 60 -311.16876 550 -312.17197 110 -325.18433 1000 -326.18759 520 -327.18085 160 -587.39569 490 -588.39941 290 -589.40179 90 -603.39081 50 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7384033203123 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: Triterpene saponins -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -115.91948 60 -119.04903 60 -183.01141 990 -184.0148 110 -185.00743 100 -197.02718 1000 -198.03151 170 -199.02298 130 -230.02528 140 -311.16876 510 -312.17221 100 -325.1843 810 -326.18759 430 -327.17999 130 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6175537109377 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: Triterpene saponins -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -113.02315 300 -131.03384 240 -143.03394 90 -205.07123 100 -263.07718 140 -277.09274 70 -321.08252 60 -337.11411 400 -365.10858 70 -409.13501 150 -469.15594 1000 -470.15979 140 -541.17773 230 -601.19873 340 -602.20245 60 -665.3916 540 -666.39471 160 -673.2207 100 -1207.57568 50 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6175537109377 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: Triterpene saponins -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -97.02821 60 -99.00749 90 -101.02315 100 -113.02323 460 -115.03888 190 -115.91954 50 -125.02329 60 -127.03895 70 -129.01822 50 -131.03389 300 -143.03392 280 -205.07117 220 -263.07718 90 -277.09277 80 -321.08267 60 -337.11417 320 -469.15601 190 -665.39172 1000 -666.39514 290 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6175537109377 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: Triterpene saponins -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -95.01257 140 -97.02824 430 -99.00748 830 -99.04388 590 -99.92451 280 -100.93236 200 -101.02317 750 -109.0283 60 -113.02318 1000 -115.03889 800 -115.91952 800 -125.02332 270 -127.03887 200 -129.01814 100 -131.03386 670 -143.03395 380 -145.04965 90 -220.53497 60 -665.39056 220 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166015625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: Triterpene saponins -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -71.0125 1000 -73.02818 340 -75.00745 450 -83.01254 130 -85.02823 610 -87.00748 170 -87.04388 90 -89.02312 410 -95.01258 200 -99.00753 510 -101.02319 890 -103.03884 200 -113.0232 870 -115.03884 360 -119.03377 200 -131.0338 340 -139.00255 80 -143.03387 510 -145.0495 70 -157.01328 150 -161.04453 180 -163.0602 300 -205.07127 560 -439.35809 230 -440.36176 60 -441.37357 90 -509.39996 740 -510.40347 240 -599.39594 130 -925.51727 350 -926.52161 180 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166015625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: Triterpene saponins -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.01249 1000 -72.99178 50 -73.02817 400 -75.00742 420 -83.0125 140 -85.02821 680 -87.00746 290 -87.04385 140 -89.02309 160 -95.01256 180 -99.00753 490 -101.02318 430 -113.02319 480 -115.03886 280 -131.0338 240 -143.03389 190 -205.0714 70 -439.35803 260 -440.36224 60 -509.39978 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166015625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: Triterpene saponins -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -68.99683 100 -69.03323 60 -71.0125 1000 -72.99174 70 -73.02817 300 -75.00745 400 -83.01255 130 -85.02824 540 -85.99965 120 -87.00748 400 -87.04386 110 -95.01258 130 -99.00751 380 -101.02317 80 -113.02319 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -75.00732 100 -631.38538 220 -632.38843 80 -793.43909 1000 -794.44171 430 -795.44501 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 60 -75.00732 1000 -85.02809 420 -113.02305 340 -157.0132 80 -455.3526 70 -569.38422 300 -570.38782 90 -631.38507 360 -632.38794 120 -793.43774 220 -794.44165 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03315 120 -59.01242 90 -71.01239 100 -72.99165 50 -75.00734 1000 -85.02807 580 -95.01242 70 -113.02306 280 -455.35278 140 -569.38477 140 -631.38446 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-JTABRCNJSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02819 260 -89.02313 150 -95.01259 70 -101.02316 210 -103.00246 200 -113.02322 740 -131.0338 230 -133.01309 90 -157.01332 60 -163.02394 60 -175.02393 80 -193.03473 1000 -501.32217 50 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-JTABRCNJSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -85.02818 690 -89.02314 140 -95.01258 160 -99.00751 50 -101.02314 300 -103.00246 180 -113.02322 1000 -131.03383 130 -133.01312 100 -193.0347 180 -501.32233 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-JTABRCNJSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.01253 90 -85.02818 1000 -95.01259 200 -101.02315 130 -113.02321 480 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpene saponins -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 245.1534991 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98698 60 -469.33212 130 -487.34323 1000 -488.34616 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpene saponins -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 245.1534991 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01251 60 -61.98701 200 -71.0489 70 -115.91953 200 -423.32709 90 -427.32159 70 -443.353 50 -467.3165 140 -469.33212 680 -470.33569 210 -487.34329 1000 -488.34619 310 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpene saponins -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 245.1534991 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -58.00468 110 -59.01249 270 -61.987 1000 -63.9611 330 -71.01254 100 -71.04891 250 -78.98458 110 -79.95604 240 -83.04887 60 -94.97952 180 -96.95884 130 -99.92453 130 -100.93244 60 -115.91954 890 -116.91979 80 -116.92732 120 -119.04908 90 -121.02834 70 -133.06479 130 -183.01137 110 -184.00111 50 -197.02711 80 -377.28497 120 -393.31677 80 -427.32187 140 -437.30615 50 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5060424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: Triterpene saponins -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -71.01249 1000 -73.02817 310 -75.00744 420 -83.01253 110 -85.02821 760 -87.00747 140 -87.04385 90 -89.02312 160 -95.01257 110 -99.00752 480 -101.02319 240 -103.03884 110 -113.02319 650 -115.03884 320 -131.03378 470 -143.03389 360 -157.01329 120 -163.06021 160 -205.0713 410 -439.35785 130 -509.39966 370 -510.40344 120 -599.39551 80 -895.50769 350 -896.51074 160 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5060424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: Triterpene saponins -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01248 1000 -72.99175 50 -73.02817 400 -75.00744 470 -83.01254 140 -85.02821 860 -87.00745 250 -87.04387 130 -89.0231 90 -95.01257 140 -99.00751 500 -101.02316 150 -113.02316 420 -115.03881 270 -131.03377 260 -143.03394 160 -205.07123 50 -439.35773 180 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5060424804688 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: Triterpene saponins -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -68.99685 100 -69.03323 50 -71.01249 1000 -72.99175 70 -73.02817 300 -75.00745 470 -83.01252 110 -85.02823 560 -85.99965 110 -87.00748 350 -87.04388 100 -95.01255 70 -99.00753 380 -113.02319 80 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9S,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-TXYDQLOPSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.987 90 -94.97955 60 -115.91953 210 -130.94308 90 -325.18439 180 -421.31128 60 -441.33755 310 -442.34091 90 -473.32745 100 -485.32767 160 -503.33838 1000 -504.34177 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9S,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-TXYDQLOPSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01248 130 -61.987 360 -63.9611 100 -71.0125 60 -78.9846 130 -89.04152 130 -94.97955 220 -96.95882 80 -100.93237 90 -115.91954 1000 -116.91972 130 -116.92719 50 -130.94305 120 -183.01129 70 -184.00107 70 -325.1843 580 -326.18787 90 -332.17419 60 -389.28525 50 -393.31644 60 -401.28516 110 -407.29562 180 -408.29901 50 -409.31104 330 -410.31494 80 -417.28043 60 -419.29584 80 -421.31168 400 -422.31473 110 -425.30649 140 -441.33755 450 -442.34076 120 -453.30164 140 -457.33255 270 -458.33582 80 -473.32742 170 -485.32751 210 -486.33142 60 -503.33832 410 -504.34158 130 -585.39862 90 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9S,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-TXYDQLOPSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 110 -61.987 380 -63.9611 180 -71.01252 50 -78.98461 70 -79.95603 180 -89.04156 80 -94.97956 180 -96.95883 100 -99.9245 90 -100.9324 60 -115.91954 1000 -116.91975 130 -116.92719 50 -183.01134 370 -184.00108 80 -197.02713 150 -325.18372 60 -457.3327 100 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03323 60 -59.01248 100 -71.01253 100 -75.00744 1000 -85.02818 510 -87.00746 60 -95.01257 60 -99.00747 140 -113.02318 600 -116.01026 60 -157.01329 90 -175.02402 80 -471.34775 310 -472.35144 80 -585.37982 270 -586.38336 90 -603.39087 130 -647.3811 200 -648.38446 70 -809.43414 240 -810.43787 100 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03323 140 -59.0125 130 -71.0125 150 -72.99177 60 -75.00742 1000 -85.02818 810 -87.00744 70 -95.01254 70 -99.00748 100 -113.02322 520 -116.01033 60 -471.34814 430 -472.35159 130 -585.38007 110 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03324 280 -59.0125 170 -71.01251 280 -72.99179 120 -75.00742 1000 -85.02818 740 -87.00747 110 -99.00753 70 -113.02328 170 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1117.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O24 -Ontology: Triterpene saponins -INCHIKEY: LEEYYHJQGXOXHR-MYZNJVEUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02818 80 -89.02312 310 -95.01258 90 -101.02313 310 -113.0232 220 -119.0338 130 -455.35318 60 -523.37958 1000 -524.383 320 -569.38538 180 -570.38824 60 -731.43848 460 -732.44257 190 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1117.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O24 -Ontology: Triterpene saponins -INCHIKEY: LEEYYHJQGXOXHR-MYZNJVEUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -85.02818 230 -89.02313 240 -95.01259 170 -101.02314 310 -113.02322 270 -119.03378 70 -453.33734 80 -455.35315 140 -497.36353 60 -523.37909 1000 -524.38226 320 -551.37427 50 -569.38458 390 -570.38843 140 -587.39551 60 -659.41742 110 -731.43848 160 -732.44263 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1117.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O24 -Ontology: Triterpene saponins -INCHIKEY: LEEYYHJQGXOXHR-MYZNJVEUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(O)C1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -83.01253 130 -85.02818 1000 -89.02312 110 -95.01259 390 -101.02314 220 -113.02324 200 -423.32693 230 -437.34225 120 -455.35315 60 -497.36401 110 -523.37909 120 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpene saponins -INCHIKEY: DZVIFFMYEULLBY-NSOPSRGASA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 248.1179117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.987 50 -503.33823 1000 -504.34155 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpene saponins -INCHIKEY: DZVIFFMYEULLBY-NSOPSRGASA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 248.1179117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.987 80 -503.33829 1000 -504.34158 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpene saponins -INCHIKEY: DZVIFFMYEULLBY-NSOPSRGASA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 248.1179117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 230 -61.987 1000 -63.96109 300 -71.0125 190 -73.02814 180 -78.98456 60 -79.95602 240 -83.04887 100 -89.04152 140 -94.97957 210 -99.92452 50 -115.91952 390 -184.00104 150 -204.01682 60 -268.09567 80 -389.28522 90 -457.24106 60 -503.33774 380 -504.34174 110 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,9R,10R,11R,12aR)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: BBPOLSMDPRNEHZ-VDWCOSHKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 250.0915141 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98701 230 -115.91955 120 -391.30099 50 -407.29565 200 -408.29916 50 -423.29077 100 -439.32208 150 -457.33261 70 -489.32275 60 -519.33295 1000 -520.33655 290 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,9R,10R,11R,12aR)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: BBPOLSMDPRNEHZ-VDWCOSHKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 250.0915141 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01249 190 -61.987 1000 -63.9611 100 -71.01254 210 -73.02817 420 -78.9846 100 -83.04892 120 -89.0415 160 -94.97957 210 -115.91955 580 -116.9198 60 -116.92734 100 -121.02835 130 -169.01344 80 -299.99118 60 -371.27475 70 -373.29025 60 -375.26965 60 -377.28522 100 -389.28537 450 -390.28909 110 -391.30103 310 -392.30466 90 -405.2804 60 -407.29572 930 -408.2991 240 -419.29614 170 -423.29086 180 -437.30637 60 -439.32214 150 -457.33258 60 -473.32755 160 -489.32245 70 -519.33301 380 -520.33673 110 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,9R,10R,11R,12aR)-1,8,10,11-tetrahydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: BBPOLSMDPRNEHZ-VDWCOSHKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 250.0915141 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 140 -61.98701 1000 -63.9611 180 -71.01254 150 -73.02818 190 -78.98457 50 -79.95603 100 -83.04892 120 -89.04153 90 -94.97955 160 -99.92457 90 -115.91956 530 -116.92734 80 -125.02335 70 -183.01143 50 -377.28552 70 -389.28543 100 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01249 80 -73.02816 100 -97.02825 50 -101.02317 370 -125.02321 80 -143.03387 60 -161.04454 50 -205.07129 50 -487.34274 1000 -488.34625 290 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01249 110 -73.02815 110 -101.02317 270 -125.02321 60 -487.34305 1000 -488.34613 290 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -69.03325 260 -71.01249 1000 -72.99178 200 -73.02817 790 -83.01253 460 -85.02822 610 -85.99968 100 -87.00747 460 -87.04386 110 -95.01257 90 -97.02824 370 -99.00751 80 -101.02317 700 -113.02317 140 -115.03886 60 -115.91947 110 -125.02325 230 -409.31128 50 -487.34329 780 -488.34625 230 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -503.33762 1000 -504.34094 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01239 60 -61.9869 50 -409.31091 130 -421.31097 60 -430.12656 50 -441.33719 150 -453.30075 90 -473.32693 80 -485.327 110 -503.33765 1000 -504.34097 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01238 230 -61.9869 190 -71.01239 50 -115.91934 210 -116.92719 100 -125.02311 70 -145.02829 180 -169.01311 110 -325.18396 70 -379.30026 90 -391.30048 80 -393.31567 70 -401.28476 80 -409.31097 1000 -410.31412 270 -419.29553 60 -421.31088 370 -422.31448 100 -435.28986 60 -441.33701 150 -453.30057 510 -454.30438 140 -457.3316 180 -458.33536 50 -473.32715 140 -485.32718 190 -486.33026 60 -503.33792 440 -504.34116 130 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.549072265625 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: Triterpene saponins -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -101.02313 90 -439.32144 140 -483.31152 100 -501.32214 1000 -502.32559 270 -543.33307 100 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.549072265625 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: Triterpene saponins -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -101.02313 90 -425.30591 80 -437.30594 70 -439.32144 260 -440.32529 70 -483.3114 140 -501.32217 1000 -502.3255 270 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.549072265625 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: Triterpene saponins -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -83.01252 250 -85.02818 610 -87.00745 450 -97.02821 240 -101.02313 460 -113.02323 190 -125.02332 60 -175.11189 130 -220.44345 60 -363.2692 540 -364.27246 50 -365.28458 460 -366.28857 50 -375.26907 210 -379.30057 290 -381.31592 110 -391.30042 450 -393.31592 210 -409.27527 1000 -409.30743 70 -410.27802 230 -421.27563 140 -425.3064 180 -437.30591 530 -438.30969 70 -439.32114 570 -440.32544 120 -501.32217 950 -502.32547 250 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -663.37616 1000 -664.37939 370 -665.3822 80 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 240 -61.987 100 -71.01251 180 -89.02311 110 -663.37555 1000 -664.3786 360 -665.38129 60 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01249 1000 -61.98701 240 -71.01251 540 -85.02818 120 -89.02312 140 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -101.02312 80 -113.02317 360 -131.03386 150 -149.04446 60 -163.06024 50 -337.11411 200 -469.15613 130 -483.17197 180 -615.21448 130 -665.39111 1000 -666.3949 300 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -101.02313 70 -113.02317 270 -115.03886 50 -131.03384 90 -143.03386 80 -205.07112 50 -337.11404 80 -665.39069 1000 -666.39404 310 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -95.01258 210 -97.02822 260 -99.00745 360 -99.04385 220 -101.02312 400 -109.02827 100 -111.00761 70 -113.02321 1000 -115.03886 210 -125.02325 200 -127.0389 50 -131.03383 230 -143.03381 60 -503.33804 90 -665.39105 260 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.01248 270 -73.02814 80 -85.02818 120 -89.02309 100 -101.02312 280 -113.02313 180 -161.04456 90 -441.33749 110 -587.39587 1000 -588.39923 320 -749.44885 110 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01248 710 -73.02813 200 -83.01249 110 -85.02816 440 -89.02311 120 -95.01256 80 -99.00751 70 -101.02314 470 -113.02317 290 -441.33713 310 -442.34076 80 -587.39563 1000 -588.39935 320 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01247 1000 -73.02814 150 -83.0125 120 -85.02819 730 -95.01256 90 -101.02315 180 -113.02323 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01248 140 -71.0125 230 -72.99177 50 -75.00744 990 -85.02818 640 -87.00742 120 -95.01254 80 -99.00746 210 -113.02314 1000 -115.00246 70 -116.01026 70 -157.01324 130 -175.02394 140 -439.32166 80 -487.34323 560 -488.34622 150 -601.37531 120 -619.38599 140 -663.3761 210 -664.37909 80 -825.42865 440 -826.43182 190 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 230 -71.0125 370 -72.99174 80 -75.00742 990 -85.02815 1000 -87.00741 160 -95.01257 80 -99.00746 170 -113.02321 790 -115.00243 60 -116.01031 100 -439.3219 190 -487.3428 540 -488.34653 160 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 370 -71.0125 670 -72.99175 150 -75.00742 1000 -85.02818 1000 -87.00741 230 -95.01255 50 -99.00747 140 -113.02319 230 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -603.39038 1000 -604.39386 360 -605.39716 60 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -603.39056 1000 -604.39343 350 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3800659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.20471 50 -59.01249 1000 -61.987 690 -64.07603 60 -69.53477 50 -71.90472 50 -74.85072 60 -77.98635 50 -94.15915 70 -108.52647 70 -137.85179 60 -152.04494 60 -168.39526 60 -172.94862 50 -220.26469 530 -220.26768 510 -248.09483 60 -502.26602 50 -549.06769 50 -621.81897 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: GFPLPBCJRRNZHM-DXFPZVFRSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C(C)(CO)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -101.02312 290 -125.02316 60 -143.03384 50 -603.39093 1000 -604.39441 320 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: GFPLPBCJRRNZHM-DXFPZVFRSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C(C)(CO)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.02312 220 -125.02321 50 -603.39014 1000 -604.39362 320 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: GFPLPBCJRRNZHM-DXFPZVFRSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OCC(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C(C)(CO)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -83.01252 630 -85.02816 940 -85.9996 200 -87.00745 740 -87.04382 160 -89.02312 170 -95.01256 130 -97.0282 530 -99.00751 120 -101.02312 1000 -113.02321 210 -115.0389 70 -125.02324 340 -131.03387 80 -603.39075 580 -604.39417 200 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: Triterpene saponins -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -99.00746 70 -101.02312 120 -113.02312 480 -127.03882 70 -131.03375 250 -143.03389 170 -149.04448 50 -173.04466 60 -205.07115 80 -263.07712 300 -277.09271 390 -337.11407 210 -347.09811 120 -391.12445 60 -409.13486 520 -410.13843 70 -455.35309 1000 -456.35654 250 -469.15594 350 -470.15952 50 -541.17706 950 -542.18103 170 -599.39575 250 -600.3988 80 -617.40594 330 -618.40894 100 -687.23529 80 -749.44843 280 -750.45184 100 -763.46472 480 -764.46765 170 -895.50763 150 -896.51062 60 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: Triterpene saponins -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -99.00746 80 -101.02312 100 -113.02312 250 -131.03375 110 -143.03389 90 -277.09271 310 -409.13486 70 -455.35309 1000 -456.35651 250 -599.39575 250 -600.3988 70 -617.40613 160 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: Triterpene saponins -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -99.00745 150 -99.04386 80 -101.02312 100 -113.02312 150 -131.03377 130 -407.33173 100 -455.35318 1000 -456.35657 250 -599.39569 70 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpene saponins -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01249 90 -437.306 250 -438.30942 70 -455.31693 240 -456.32028 60 -499.30643 110 -517.31671 1000 -518.32056 290 -559.32739 70 -679.37012 440 -680.3736 160 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpene saponins -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 690 -71.0125 300 -71.04892 260 -89.02308 150 -101.02316 180 -113.02322 70 -377.28555 90 -393.31683 50 -419.29596 170 -437.30618 1000 -438.30936 280 -455.31677 590 -456.32059 150 -473.32776 50 -499.30661 250 -500.30969 50 -517.31738 670 -518.32068 190 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpene saponins -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01249 1000 -71.0125 360 -71.04888 220 -85.02815 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpenoids -INCHIKEY: CUOZRGBQTOSWAY-IFBFNMMESA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 251.0234991 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.987 70 -115.91943 210 -130.94304 70 -423.32693 140 -425.34232 130 -457.33237 90 -467.31665 60 -469.33179 120 -487.3428 1000 -488.3461 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpenoids -INCHIKEY: CUOZRGBQTOSWAY-IFBFNMMESA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 251.0234991 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -58.00464 140 -59.01248 150 -61.987 290 -63.96108 100 -78.98458 90 -94.97951 100 -100.93231 90 -113.925 200 -115.91946 950 -128.03409 80 -130.94304 90 -298.98303 90 -312.99896 130 -314.00659 200 -328.02213 60 -393.31613 200 -394.3194 50 -403.30066 60 -405.31638 80 -407.33151 70 -423.32712 1000 -424.33035 290 -425.27145 60 -425.34183 170 -437.30515 60 -439.3215 130 -441.33725 250 -442.34076 70 -457.33224 210 -458.33603 60 -467.31656 260 -468.32034 80 -469.33179 150 -487.34323 480 -488.34613 140 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3956909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: Triterpenoids -INCHIKEY: CUOZRGBQTOSWAY-IFBFNMMESA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 251.0234991 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF015990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -58.00465 70 -59.01248 140 -61.987 340 -63.96109 170 -79.95602 90 -94.97952 90 -96.95883 60 -99.92448 90 -100.93232 70 -113.92501 190 -115.91951 1000 -183.01131 60 -270.98862 140 -297.97546 80 -298.98318 110 -377.28494 170 -393.31659 160 -423.32712 50 -441.33731 130 - -NAME: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate -PRECURSORMZ: 525.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O9 -Ontology: Diterpene glycosides -INCHIKEY: ARNXUXYPWUWNPP-RXENORMESA-N -SMILES: O=C(OC(COC1OC(CO)C(O)C(O)C1O)C2(C=C3CCC4C(C)(C)C(O)CCC4(C)C3CC2)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF015997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 760 -61.98692 60 -71.01239 1000 -73.02804 420 -83.0124 90 -85.02805 360 -89.02297 60 -95.01241 70 -99.00738 190 -101.02303 900 -113.02306 630 -143.03369 60 -159.02869 180 -161.04433 640 - -NAME: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate -PRECURSORMZ: 525.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O9 -Ontology: Diterpene glycosides -INCHIKEY: ARNXUXYPWUWNPP-RXENORMESA-N -SMILES: O=C(OC(COC1OC(CO)C(O)C(O)C1O)C2(C=C3CCC4C(C)(C)C(O)CCC4(C)C3CC2)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF015998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -55.01748 70 -57.03313 60 -59.01237 670 -61.9869 60 -71.01239 1000 -73.02805 410 -83.01241 150 -85.02805 530 -95.01241 100 -99.00737 160 -101.02303 700 -113.02303 450 -159.0287 60 -161.04433 100 - -NAME: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate -PRECURSORMZ: 525.306884765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O9 -Ontology: Diterpene glycosides -INCHIKEY: ARNXUXYPWUWNPP-RXENORMESA-N -SMILES: O=C(OC(COC1OC(CO)C(O)C(O)C1O)C2(C=C3CCC4C(C)(C)C(O)CCC4(C)C3CC2)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF015999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01748 130 -57.03312 100 -59.01238 780 -61.9869 80 -71.0124 1000 -73.02807 360 -83.01242 210 -85.02805 680 -95.01242 120 -99.00737 130 -101.02302 500 -113.02301 260 -115.91933 50 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01248 440 -71.01248 280 -85.0282 60 -89.02311 180 -101.02314 180 -113.02317 140 -603.39038 1000 -604.39386 350 -605.39709 50 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01248 1000 -71.0125 590 -73.02815 50 -85.02818 170 -89.02309 160 -95.01255 50 -101.02315 200 -113.02319 160 -603.39081 540 -604.39441 180 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01249 1000 -71.01248 420 -85.02822 150 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0125 450 -71.01252 490 -73.02819 210 -83.01255 70 -85.02821 210 -89.02312 220 -99.00749 50 -101.02318 590 -113.02318 280 -119.03383 100 -161.04466 90 -441.33728 330 -442.34106 90 -569.38489 170 -570.38898 60 -587.39563 1000 -588.39935 330 -749.44885 140 -750.4519 50 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0125 1000 -71.01253 800 -73.02818 290 -83.01254 170 -85.02818 440 -89.02312 200 -95.01257 60 -101.02318 590 -113.02322 250 -441.33746 400 -442.34122 100 -569.38501 80 -587.39618 410 -588.39923 130 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03323 60 -59.0125 1000 -71.0125 550 -73.02816 70 -85.0282 300 -101.02316 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03321 70 -59.01248 120 -71.0125 170 -75.00745 1000 -85.02819 660 -87.00744 90 -95.01254 70 -99.00747 140 -113.02315 880 -129.01814 70 -157.01331 120 -175.02396 100 -471.34756 230 -472.35156 60 -585.37964 60 -603.39069 70 -647.3808 230 -648.38428 80 -809.43378 430 -810.43726 180 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.0332 150 -59.01249 180 -71.0125 310 -72.99176 80 -75.00743 1000 -85.02817 940 -87.00741 120 -95.01251 70 -99.00749 120 -113.02317 660 -471.34811 250 -472.35129 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.432861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03321 290 -59.01248 260 -71.0125 500 -72.99175 140 -75.00743 1000 -85.02818 830 -87.00744 150 -99.00748 110 -113.02319 160 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpenoids -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0125 90 -437.30603 190 -438.30942 50 -455.31683 470 -456.32034 130 -499.30643 90 -517.31677 1000 -518.32062 290 -559.32745 140 -679.37018 470 -680.37384 170 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpenoids -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01249 710 -71.01248 300 -89.02309 140 -101.02319 150 -113.02325 50 -409.31097 60 -437.30621 920 -438.30939 240 -455.31677 1000 -456.31989 270 -499.30646 60 -517.31696 600 -518.32062 160 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.369873046875 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: Triterpenoids -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01248 1000 -71.01254 370 -85.02815 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: FSLDBYNJYAUPDI-FIWXFAFXSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(CO)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 259.0365141 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.987 70 -71.01248 60 -115.91943 70 -407.29559 360 -408.29904 100 -455.31665 70 -456.32034 60 -457.33228 220 -458.33588 60 -489.32193 90 -501.32217 110 -517.31665 120 -518.32062 100 -519.33221 1000 -520.33582 300 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: FSLDBYNJYAUPDI-FIWXFAFXSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(CO)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 259.0365141 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01248 110 -61.98701 120 -71.01248 130 -94.97952 70 -115.9195 160 -116.92731 60 -169.01338 80 -377.28494 200 -378.28845 60 -379.30078 90 -389.28522 80 -391.30072 100 -407.29553 1000 -408.29895 270 -437.306 70 -438.30933 50 -455.31662 80 -456.32004 70 -457.33188 110 -473.32706 120 -489.32242 60 -501.3222 50 -517.31757 50 -519.33258 180 -520.33582 50 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 681.3855590820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O12 -Ontology: Triterpenoids -INCHIKEY: FSLDBYNJYAUPDI-FIWXFAFXSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(CO)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 259.0365141 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016044; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -57.03323 70 -59.01248 730 -61.987 810 -63.9611 170 -71.0125 670 -71.04889 70 -79.95604 290 -80.96385 80 -85.02818 110 -94.97952 400 -96.95882 210 -99.92451 190 -100.93234 100 -107.01258 110 -110.95679 50 -110.97459 60 -115.91949 1000 -116.91983 140 -116.92734 320 -117.92752 50 -123.00753 70 -123.08036 120 -125.02325 380 -135.08049 80 -169.01332 90 -175.11197 210 -183.01135 110 -205.12299 100 -223.14891 80 -225.16443 50 -297.97549 70 -313.97034 60 -359.23819 90 -361.25394 80 -363.26974 90 -375.26953 110 -377.28491 930 -378.28882 230 -379.30075 130 -389.28513 250 -391.3009 130 -407.29544 350 -408.29919 100 -425.3063 70 -473.32742 180 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: DRZYJIXQEOTQDA-VETDSPFISA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98701 60 -100.93232 200 -115.91951 1000 -116.91974 150 -116.92718 100 -130.94307 380 -131.94301 50 -485.32773 60 -503.33847 490 -504.34177 150 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: DRZYJIXQEOTQDA-VETDSPFISA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -61.987 60 -100.93233 160 -115.91951 1000 -116.91972 160 -116.92713 80 -130.94307 110 -485.3277 60 -503.33841 90 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,8R,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.390625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: DRZYJIXQEOTQDA-VETDSPFISA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6C(O)CC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98701 60 -99.92451 60 -100.93234 130 -115.91954 1000 -116.91973 150 -116.92712 70 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -71.01249 480 -72.99178 60 -75.00742 170 -83.01254 250 -85.02817 210 -87.00748 50 -89.02312 520 -95.01258 200 -99.0075 270 -101.02314 500 -111.00755 1000 -113.02319 610 -119.03374 160 -129.01819 60 -131.03383 60 -139.00253 300 -157.01318 110 -161.04454 60 -179.05531 60 -455.35318 310 -456.35663 90 -483.34818 140 -511.34317 60 -523.37927 60 -537.3584 50 -551.37469 550 -552.37811 190 -569.38501 580 -570.38831 200 -571.35913 70 -595.36426 60 -613.37451 60 -731.43817 210 -732.44214 90 -793.4389 820 -794.44177 350 -795.44507 70 -955.49091 710 -956.49414 360 -957.49774 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -67.01757 50 -68.9968 50 -71.01249 1000 -72.99178 160 -73.02811 70 -75.00741 240 -83.01252 380 -85.02818 490 -87.00745 110 -89.02312 590 -95.01257 360 -97.02821 70 -99.00751 310 -101.02313 620 -111.00754 670 -113.0232 690 -119.03378 90 -131.03384 50 -139.00256 200 -437.34244 70 -453.3374 210 -455.35287 530 -456.35645 150 -483.34793 150 -497.36386 170 -511.3432 80 -523.37927 60 -551.37433 630 -552.37781 210 -569.38452 550 -570.38812 180 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -67.01757 100 -68.99683 110 -71.01248 1000 -72.99177 210 -75.00743 210 -83.0125 320 -85.0282 490 -87.00745 110 -89.02307 90 -95.01254 260 -97.02821 50 -99.00748 180 -101.02316 110 -111.0075 220 -113.02318 150 -437.34219 60 -453.33755 80 -455.35333 80 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01249 220 -71.0125 320 -72.99178 290 -73.02819 60 -75.00745 290 -85.02819 310 -87.00745 80 -89.0231 80 -95.01254 90 -99.00748 160 -101.02316 70 -103.0024 110 -113.02316 860 -115.00249 60 -131.03389 80 -157.01328 70 -175.02394 260 -193.03459 660 -235.04561 60 -289.05652 100 -351.05707 1000 -352.06036 110 -821.39783 70 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03324 60 -59.01249 420 -71.0125 660 -72.99177 520 -73.02817 120 -75.00744 470 -83.01247 60 -85.02818 740 -87.00742 170 -89.02305 110 -95.01254 150 -99.00747 310 -101.02316 110 -103.0024 140 -113.02317 1000 -115.0025 90 -117.01819 60 -131.03387 70 -175.02397 110 -193.03462 230 -351.05695 100 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03323 170 -59.01249 530 -71.01251 1000 -72.99176 580 -73.02814 130 -75.00742 500 -83.01254 130 -85.02817 810 -87.00747 210 -95.01257 130 -99.00751 330 -113.02323 270 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF016084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01241 220 -89.02296 310 -101.023 60 -113.02303 110 -131.03362 70 -149.04431 60 -585.37933 1000 -586.38281 340 -587.38562 50 -629.36871 620 -630.37256 220 -671.37952 140 -672.38312 50 -779.42169 60 -791.42212 160 -792.42603 70 -941.47437 550 -942.47858 270 -943.48053 70 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016085; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01239 610 -85.02808 310 -89.02299 500 -101.02302 80 -113.02306 400 -585.37933 1000 -586.38281 330 -587.38538 50 -629.36877 310 -630.37262 110 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4751586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.0124 1000 -85.02808 760 -89.02299 410 -95.01247 100 -101.02303 70 -113.02306 520 -585.37921 260 -586.38257 90 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpene saponins -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF016093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -501.32196 1000 -502.32574 300 -543.33246 70 -663.37488 540 -664.3783 200 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpene saponins -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -439.3212 110 -483.31155 130 -501.32199 1000 -502.32574 300 -543.3327 80 -663.375 70 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.3749389648438 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: Triterpene saponins -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0124 210 -71.01237 90 -71.04875 70 -421.31116 250 -439.32138 570 -440.32468 150 -457.33209 140 -483.31137 600 -484.31479 180 -501.32205 1000 -502.3255 300 -543.33215 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.712646484375 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: Triterpene saponins -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF016105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -939.46002 250 -940.46259 90 -1657.71008 1000 -1658.7146 700 -1659.71301 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.712646484375 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: Triterpene saponins -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -469.33145 300 -470.33517 60 -551.3371 70 -563.33728 60 -565.35284 140 -583.36322 50 -697.39569 60 -745.41681 90 -759.39648 140 -807.41699 100 -939.45929 1000 -940.46246 380 -1657.71143 160 -1658.71423 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.712646484375 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: Triterpene saponins -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -423.32675 110 -451.32141 170 -469.332 1000 -470.33521 220 -547.3429 50 -551.33759 240 -552.34113 60 -563.3374 70 -565.35297 370 -566.35638 100 -583.36389 220 -584.36707 60 -601.37439 50 -759.39557 160 -760.39911 50 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 25HCD -Comment: DB#=VF-NPL-QEHF016111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -501.3219 890 -502.3252 240 -825.42798 1000 -826.43115 420 -827.43488 60 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -483.31137 170 -501.32178 1000 -502.32513 280 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 60 -439.32123 200 -457.33221 190 -483.3111 1000 -484.31464 270 -501.32199 990 -502.3255 260 - -NAME: Hederacoside C -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: -INCHIKEY: RYHDIBJJJRNDSX-JINWQKPISA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -101.02314 260 -125.02327 60 -143.03391 50 -471.34772 60 -603.39081 60 -749.44867 1000 -750.45203 350 - -NAME: Hederacoside C -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: -INCHIKEY: RYHDIBJJJRNDSX-JINWQKPISA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02818 70 -97.02824 50 -101.02316 300 -113.02318 60 -125.02326 70 -131.03384 80 -423.32684 50 -471.34802 210 -472.35104 50 -585.38 130 -603.39044 60 -749.44873 1000 -750.45209 360 - -NAME: Hederacoside C -PRECURSORMZ: 1219.6116943359377 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O26 -Ontology: -INCHIKEY: RYHDIBJJJRNDSX-JINWQKPISA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -85.02819 1000 -85.99963 210 -87.00745 880 -87.04385 170 -95.01254 130 -97.02821 470 -99.00748 90 -101.02316 830 -113.0232 230 -115.03888 100 -125.02328 330 -131.03391 100 -393.31668 120 -423.3269 70 -471.34821 290 - -NAME: 2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1145.5233154296877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O28 -Ontology: Terpene glycosides -INCHIKEY: PAUOGYOKNANFIB-IRXKVGRSSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -85.02812 360 -87.00739 90 -89.02302 480 -95.0125 140 -96.95876 90 -101.02305 660 -103.03873 310 -113.02309 1000 -115.0388 120 -119.03372 290 -124.01535 70 -125.02317 70 -127.03885 70 -131.03375 140 -143.03378 310 -145.04944 90 -161.04446 180 -163.0601 640 -179.0551 50 -205.07109 320 -247.08203 80 -381.22815 60 -399.23846 80 -527.28595 140 -543.28088 60 -545.29675 130 -561.29132 370 -562.29529 90 -707.34955 640 -708.35248 190 -853.40674 280 -854.40997 110 - -NAME: 2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1145.5233154296877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O28 -Ontology: Terpene glycosides -INCHIKEY: PAUOGYOKNANFIB-IRXKVGRSSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -83.01247 80 -85.02812 750 -87.00739 180 -87.04382 50 -89.02303 380 -95.01249 200 -96.95876 110 -101.02305 640 -103.03871 130 -113.02309 1000 -115.03875 160 -119.03368 140 -124.01534 70 -125.02318 60 -131.03375 170 -143.03378 180 -163.05998 60 -205.07109 80 - -NAME: 2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1145.5233154296877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O28 -Ontology: Terpene glycosides -INCHIKEY: PAUOGYOKNANFIB-IRXKVGRSSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95596 120 -83.01249 90 -85.02812 1000 -87.00739 260 -95.01244 190 -96.9587 210 -101.02309 90 -113.02308 230 - -NAME: (1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0?,??.0?,?]tetradeca-3(7),5-dien-8-yl acetate -PRECURSORMZ: 303.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O5 -Ontology: Naphthofurans -INCHIKEY: XWHQCPICYIBGNB-XLLMKQGQSA-N -SMILES: O=C(OC1C2=C(OC=C2C)C(=O)C34OC4CCC(C)C13C)C -RETENTIONTIME: -CCS: 173.0711813 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01244 1000 -61.98695 800 -78.95766 600 -79.95597 130 -80.96387 90 -96.95879 80 -99.92444 180 -115.91944 250 -116.92724 120 -121.02823 100 -130.94287 60 -141.01573 370 -171.94595 70 -174.90733 50 -199.85036 90 -218.86671 100 -268.94302 50 -283.99521 90 -284.97437 610 -284.99225 70 -285.97452 140 -285.99313 60 -286.97208 70 -301.21738 670 -302.22061 250 -303.1062 80 -303.20117 90 -303.23303 870 -304.96423 80 -305.21542 220 - -NAME: (1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0?,??.0?,?]tetradeca-3(7),5-dien-8-yl acetate -PRECURSORMZ: 303.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O5 -Ontology: Naphthofurans -INCHIKEY: XWHQCPICYIBGNB-XLLMKQGQSA-N -SMILES: O=C(OC1C2=C(OC=C2C)C(=O)C34OC4CCC(C)C13C)C -RETENTIONTIME: -CCS: 173.0711813 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01244 1000 -61.98695 680 -78.95766 530 -79.95598 260 -80.96386 90 -96.95876 70 -99.92444 220 -115.91946 240 -116.92722 110 -121.02821 60 -141.01578 90 -199.85043 80 -218.86684 70 -268.94318 150 -284.9744 350 -285.97461 80 -301.21738 260 -302.22067 110 -303.23294 430 -305.21548 80 - -NAME: (1S,8S,9S,10S,13R)-6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.0?,??.0?,?]tetradeca-3(7),5-dien-8-yl acetate -PRECURSORMZ: 303.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O5 -Ontology: Naphthofurans -INCHIKEY: XWHQCPICYIBGNB-XLLMKQGQSA-N -SMILES: O=C(OC1C2=C(OC=C2C)C(=O)C34OC4CCC(C)C13C)C -RETENTIONTIME: -CCS: 173.0711813 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 1000 -61.98695 680 -78.95766 530 -79.95599 410 -80.96387 110 -96.95876 90 -99.9245 400 -115.91945 250 -116.92721 120 -199.85028 70 -268.94315 310 -269.94293 70 - -NAME: (3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Butenolides -INCHIKEY: CAHQQYHQUHYOGU-KLQKCIPISA-N -SMILES: O=C1OC2C=C1CCC=C(C(=O)C=CC2(C)C)C -RETENTIONTIME: -CCS: 159.3237816 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01243 60 -78.98452 70 -79.95596 180 -80.96381 310 -87.99744 50 -96.95876 370 -99.92439 60 -103.02099 70 -109.0646 90 -110.97447 520 -115.91943 60 -116.92725 50 -124.99017 50 -126.95164 1000 -153.05455 50 -158.93793 50 -164.89442 170 -168.88885 70 -172.90768 170 -173.90845 290 -174.90724 220 -179.88158 600 -180.88167 70 -203.97238 60 -243.84425 210 -246.86723 90 - -NAME: (3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Butenolides -INCHIKEY: CAHQQYHQUHYOGU-KLQKCIPISA-N -SMILES: O=C1OC2C=C1CCC=C(C(=O)C=CC2(C)C)C -RETENTIONTIME: -CCS: 159.3237816 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01243 120 -78.98454 90 -79.95597 420 -80.9638 580 -87.99744 110 -94.97948 70 -96.95876 490 -99.92439 140 -109.06458 70 -110.95671 60 -110.97445 680 -115.91939 120 -116.92725 80 -124.99014 60 -126.95164 1000 -164.89444 220 -168.88884 140 -172.9077 200 -173.90843 330 -174.90727 250 -179.88158 890 -180.88165 110 -243.84424 80 - -NAME: (3Z,6E)-2,2,6-trimethyl-12-oxabicyclo[8.2.1]trideca-3,6,10(13)-triene-5,11-dione -PRECURSORMZ: 245.11831665039057 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O3 -Ontology: Butenolides -INCHIKEY: CAHQQYHQUHYOGU-KLQKCIPISA-N -SMILES: O=C1OC2C=C1CCC=C(C(=O)C=CC2(C)C)C -RETENTIONTIME: -CCS: 159.3237816 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01243 150 -63.96103 100 -78.98454 80 -79.95597 1000 -80.96379 810 -87.99744 120 -94.97946 110 -96.95876 570 -99.92442 540 -100.92458 60 -110.97444 620 -115.91938 200 -116.92722 60 -126.95165 390 -142.89691 150 -143.89775 240 -144.89658 180 -164.89445 230 -168.88889 100 -172.90773 70 -173.90842 130 -174.9073 100 -179.88161 600 -180.88167 70 -185.89174 50 - -NAME: 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: JAFYVMQCMOZABG-TVKJYDDYSA-N -SMILES: O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C -RETENTIONTIME: -CCS: 173.219116 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -149.0596 300 -311.16846 1000 -312.17166 180 - -NAME: 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: JAFYVMQCMOZABG-TVKJYDDYSA-N -SMILES: O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C -RETENTIONTIME: -CCS: 173.219116 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0489 70 -149.05963 360 -183.01114 330 -311.16846 1000 -312.17163 180 - -NAME: 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 311.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: JAFYVMQCMOZABG-TVKJYDDYSA-N -SMILES: O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C -RETENTIONTIME: -CCS: 173.219116 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0489 190 -149.05963 110 -183.01125 1000 -184.0146 60 -311.1684 60 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: Macrolides and analogues -INCHIKEY: AVIRMQMUBGNCKS-GQCTYLIASA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -190.02628 120 -204.04218 50 -230.05801 70 -245.08165 60 -245.11787 80 -289.10785 1000 -290.11148 180 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: Macrolides and analogues -INCHIKEY: AVIRMQMUBGNCKS-GQCTYLIASA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -123.04384 90 -149.02318 70 -175.03899 170 -190.02628 510 -191.03363 60 -203.03418 110 -204.04225 260 -215.03438 290 -216.04225 80 -230.05801 340 -236.03218 70 -245.08163 170 -245.11795 140 -247.09721 60 -261.11292 60 -289.10791 1000 -290.11145 180 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: Macrolides and analogues -INCHIKEY: AVIRMQMUBGNCKS-GQCTYLIASA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -81.0332 120 -99.92443 70 -105.03329 80 -123.04389 110 -131.04901 70 -149.02315 80 -159.04398 60 -161.02328 190 -171.04411 70 -174.03119 70 -175.03902 300 -177.01839 50 -187.03915 70 -188.04729 120 -190.02626 350 -203.03418 240 -204.04242 160 -215.03436 1000 -216.03769 120 -229.05005 140 -230.05774 80 -243.06586 110 - -NAME: 2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4,5''-dione -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: SXOVHHHRXOYVGV-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(C(=CC(=O)C4C(C)(C)CCCC43C)C)CC2)C1 -RETENTIONTIME: -CCS: 185.2746543 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01244 240 -97.02814 60 -97.06453 220 -111.04384 100 -113.02311 70 -115.91938 80 -179.10675 100 -190.09901 60 -191.1433 80 -204.11476 80 -205.12297 90 -205.159 70 -206.13055 290 -219.1385 510 -220.1465 410 -221.15411 660 -222.15779 100 -235.13358 150 -253.15958 230 -254.16383 60 -256.14664 70 -269.1911 730 -270.1951 180 -271.17035 100 -272.17801 230 -273.18274 60 -287.20145 170 -329.23303 50 -331.19153 570 -332.17355 60 -332.19516 160 -333.20709 1000 - -NAME: 2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4,5''-dione -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: SXOVHHHRXOYVGV-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(C(=CC(=O)C4C(C)(C)CCCC43C)C)CC2)C1 -RETENTIONTIME: -CCS: 185.2746543 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01244 470 -69.03316 90 -71.01244 60 -79.95593 80 -95.04883 60 -96.95873 130 -97.02811 140 -97.06452 790 -111.04376 60 -115.91937 170 -177.12758 120 -179.10675 220 -190.09912 440 -191.14316 130 -204.11473 190 -205.12286 330 -205.15895 130 -206.13058 860 -207.1342 90 -219.13849 700 -220.14635 330 -221.1541 530 -222.15782 70 -235.13362 350 -253.15947 400 -254.1642 90 -256.14667 190 -260.95157 60 -268.09573 90 -269.19104 1000 -270.19513 250 -271.17014 160 -272.17789 320 -273.18274 90 -287.20135 110 -331.19141 280 -332.19525 60 -333.207 610 - -NAME: 2,5,5,8a-tetramethyl-4a,5,6,7,8,8a-hexahydro-4H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4,5''-dione -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: SXOVHHHRXOYVGV-UHFFFAOYSA-N -SMILES: O=C1OCC2(OC3(C(=CC(=O)C4C(C)(C)CCCC43C)C)CC2)C1 -RETENTIONTIME: -CCS: 185.2746543 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01244 340 -69.03319 90 -78.95764 80 -79.95596 150 -95.04884 90 -96.95874 130 -97.02813 60 -97.0645 370 -99.92444 90 -115.91938 160 -148.05183 110 -177.12756 60 -179.10675 70 -189.12769 120 -190.09909 1000 -191.10228 100 -204.11487 150 -205.12296 180 -206.13058 290 -219.13852 230 -253.15952 180 -256.14642 140 -269.1911 180 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Diphenylmethanes -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -137.05956 210 -149.05966 70 -151.03886 820 -152.04219 70 -163.03896 1000 -164.04224 90 -301.10803 60 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Diphenylmethanes -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.04385 60 -135.04393 60 -137.05959 260 -149.05962 60 -151.03893 750 -152.04228 60 -163.03899 1000 -164.04233 90 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: Diphenylmethanes -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.05392 70 -81.0332 90 -93.0332 90 -105.03331 110 -107.04893 140 -119.04898 190 -123.04391 360 -135.0439 680 -137.05956 370 -149.02322 300 -149.05965 100 -151.03886 680 -152.04225 50 -163.03899 1000 -164.04225 90 - -NAME: (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide -PRECURSORMZ: 829.4088134765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62N4O16 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: MEYZYGMYMLNUHJ-WYMLVPIESA-N -SMILES: O=C1N=C(O)C=CN1C2OC(C(O)CC3OC(OC4OC(CO)C(O)C(O)C4N=C(O)C)C(N=C(O)C=CCCCCCCCCCC(C)C)C(O)C3O)C(O)C2O -RETENTIONTIME: -CCS: 337.2299287 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 190 -71.01244 100 -85.02813 150 -89.02306 80 -100.03904 260 -101.02308 170 -110.02342 60 -111.01865 1000 -113.02308 450 -119.03364 160 -127.03876 50 -142.04973 50 -152.03413 180 -181.02457 60 -212.0558 100 -280.22791 110 -308.2229 380 -309.22641 60 - -NAME: (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide -PRECURSORMZ: 829.4088134765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62N4O16 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: MEYZYGMYMLNUHJ-WYMLVPIESA-N -SMILES: O=C1N=C(O)C=CN1C2OC(C(O)CC3OC(OC4OC(CO)C(O)C(O)C4N=C(O)C)C(N=C(O)C=CCCCCCCCCCC(C)C)C(O)C3O)C(O)C2O -RETENTIONTIME: -CCS: 337.2299287 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 250 -66.03351 80 -71.01244 130 -85.02811 280 -89.02304 60 -100.03905 240 -101.02306 100 -110.02338 80 -111.01866 1000 -113.02309 360 -119.03361 50 -152.03421 180 -280.22775 90 -308.22275 190 - -NAME: (E)-N-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide -PRECURSORMZ: 829.4088134765625 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62N4O16 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: MEYZYGMYMLNUHJ-WYMLVPIESA-N -SMILES: O=C1N=C(O)C=CN1C2OC(C(O)CC3OC(OC4OC(CO)C(O)C(O)C4N=C(O)C)C(N=C(O)C=CCCCCCCCCCC(C)C)C(O)C3O)C(O)C2O -RETENTIONTIME: -CCS: 337.2299287 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 400 -66.03352 230 -71.01244 240 -82.02844 120 -85.02813 600 -100.03905 250 -110.02342 140 -111.01867 1000 -113.02309 160 -152.03416 50 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1453.6856689453123 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O33 -Ontology: Triterpene saponins -INCHIKEY: YEFIMTZGZGDHKG-DLSNBSBHSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CCC(OC%10OC(COC%11OCC(O)C(O)C%11OC%12OCC(O)C(O)C%12O)C(O)C(O)C%10O)C(C)(C)C9CCC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -101.02304 100 -113.02309 210 -127.03875 50 -131.03372 160 -143.03371 80 -149.04434 60 -161.04437 60 -205.07106 50 -263.07703 70 -307.10315 140 -337.11362 170 -439.14502 100 -455.35257 140 -469.15549 210 -571.18762 120 -599.39502 50 -617.40515 90 -705.45868 90 -731.43768 130 -749.44769 1000 -750.45105 340 -791.45892 50 -881.49084 260 -882.49457 100 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1453.6856689453123 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O33 -Ontology: Triterpene saponins -INCHIKEY: YEFIMTZGZGDHKG-DLSNBSBHSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CCC(OC%10OC(COC%11OCC(O)C(O)C%11OC%12OCC(O)C(O)C%12O)C(O)C(O)C%10O)C(C)(C)C9CCC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -101.02305 270 -111.00741 50 -113.02309 380 -115.03869 100 -125.02312 70 -127.03875 90 -131.03374 300 -143.03374 150 -161.04439 160 -191.05516 50 -205.07091 70 -307.10315 170 -337.11371 70 -455.3526 1000 -456.35605 230 -599.39539 290 -600.39874 80 -617.40607 360 -618.40942 100 -731.43781 260 -732.44141 80 -749.44855 420 -750.45197 140 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1453.6856689453123 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O33 -Ontology: Triterpene saponins -INCHIKEY: YEFIMTZGZGDHKG-DLSNBSBHSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CCC(OC%10OC(COC%11OCC(O)C(O)C%11OC%12OCC(O)C(O)C%12O)C(O)C(O)C%10O)C(C)(C)C9CCC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -101.02303 230 -111.00737 60 -113.02306 200 -131.03374 80 -161.04449 100 -407.3317 100 -455.35278 1000 -456.35632 240 -617.40533 80 - -NAME: [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate -PRECURSORMZ: 859.12109375 -PRECURSORTYPE: [M-H]- -FORMULA: C37H32O24 -Ontology: Tannins -INCHIKEY: YMFLMFCNFNRUFO-MGDWAEGFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -123.00745 60 -125.02306 140 -163.00259 90 -165.01823 80 -166.99756 80 -168.00554 70 -169.01318 1000 -170.01659 60 -190.99771 70 -209.00835 460 -211.02409 70 -241.03484 60 -295.04556 150 -313.0563 300 -465.06674 480 -466.07019 90 - -NAME: [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate -PRECURSORMZ: 859.12109375 -PRECURSORTYPE: [M-H]- -FORMULA: C37H32O24 -Ontology: Tannins -INCHIKEY: YMFLMFCNFNRUFO-MGDWAEGFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -123.00744 100 -125.02316 420 -137.02315 70 -163.00247 130 -165.01822 180 -168.00525 80 -169.01312 1000 -170.01639 60 -209.00851 250 -211.02399 50 -295.04556 70 -313.05615 230 -465.0668 60 - -NAME: [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate -PRECURSORMZ: 859.12109375 -PRECURSORTYPE: [M-H]- -FORMULA: C37H32O24 -Ontology: Tannins -INCHIKEY: YMFLMFCNFNRUFO-MGDWAEGFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -95.0125 70 -107.01247 180 -109.02814 110 -123.00748 140 -124.01528 60 -125.02306 1000 -126.02644 50 -137.0231 230 -163.00259 150 -165.01825 150 -169.01323 330 - -NAME: [4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] 2-methylpropanoate -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Phenol esters -INCHIKEY: AZEASYGWRLHADI-UHFFFAOYSA-N -SMILES: O=C(OC(C=C)C1=CC=C(OC(=O)C(C)C)C(OC)=C1)C -RETENTIONTIME: -CCS: 187.797065 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01242 120 -64.9511 50 -78.98451 70 -79.95595 270 -80.96378 300 -87.02599 80 -94.97944 120 -96.95874 930 -99.92439 240 -100.92455 50 -110.97442 60 -112.93593 50 -115.91936 100 -126.95163 50 -132.9044 140 -133.90451 90 -152.91637 70 -172.93965 130 -172.9574 710 -179.88155 80 -209.87471 80 -220.14635 60 -221.15401 140 -230.89461 430 -232.87387 760 -236.10487 120 -248.9055 90 -250.88474 200 -291.19955 190 -293.17908 1000 - -NAME: [4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] 2-methylpropanoate -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Phenol esters -INCHIKEY: AZEASYGWRLHADI-UHFFFAOYSA-N -SMILES: O=C(OC(C=C)C1=CC=C(OC(=O)C(C)C)C(OC)=C1)C -RETENTIONTIME: -CCS: 187.797065 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01242 80 -78.98449 60 -79.95593 340 -80.96376 220 -87.02599 60 -94.97943 100 -96.95874 1000 -99.9244 200 -100.92459 50 -115.9194 80 -132.9044 100 -133.90451 60 -152.91637 210 -172.95741 440 -220.14626 50 -221.15413 80 -230.89459 230 -232.87389 330 -248.90544 60 -250.88466 110 -291.19968 50 -293.17902 280 - -NAME: [4-(1-acetyloxyprop-2-enyl)-2-methoxyphenyl] 2-methylpropanoate -PRECURSORMZ: 291.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: Phenol esters -INCHIKEY: AZEASYGWRLHADI-UHFFFAOYSA-N -SMILES: O=C(OC(C=C)C1=CC=C(OC(=O)C(C)C)C(OC)=C1)C -RETENTIONTIME: -CCS: 187.797065 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01242 60 -63.96101 50 -78.98451 90 -79.95594 530 -80.96377 180 -93.97163 60 -94.97945 150 -96.95873 1000 -99.92439 270 -100.92455 70 -115.91935 70 -152.91641 460 -172.95741 170 -215.8709 70 -230.89458 50 - -NAME: 4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: Isoflavanols -INCHIKEY: LBZMXGLPRHGPRE-UHFFFAOYSA-N -SMILES: OC1=CC=C(C(O)=C1)C2COC=3C(=CC=C4OC(C(=C)C)CC43)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02815 510 -121.02818 130 -135.0439 1000 -136.04716 80 -147.04398 140 -175.07547 200 -201.09129 450 -202.09467 60 -305.11795 70 -323.12836 490 -324.13174 100 - -NAME: 4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: Isoflavanols -INCHIKEY: LBZMXGLPRHGPRE-UHFFFAOYSA-N -SMILES: OC1=CC=C(C(O)=C1)C2COC=3C(=CC=C4OC(C(=C)C)CC43)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -91.05397 90 -107.04888 110 -108.02034 70 -109.02814 510 -121.02814 130 -135.04388 1000 -136.04716 80 -147.04399 100 -175.0755 220 -201.09131 540 -202.0947 70 -323.12845 70 - -NAME: 4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol -PRECURSORMZ: 323.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: Isoflavanols -INCHIKEY: LBZMXGLPRHGPRE-UHFFFAOYSA-N -SMILES: OC1=CC=C(C(O)=C1)C2COC=3C(=CC=C4OC(C(=C)C)CC43)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -65.03826 200 -67.01753 60 -79.0539 230 -91.05392 570 -93.03321 130 -105.06963 80 -107.04889 490 -108.02035 90 -109.02815 510 -121.02818 160 -135.04385 1000 -136.04723 70 -147.04391 50 -175.07549 120 -183.01122 60 -185.05991 130 -201.09128 350 - -NAME: 3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid -PRECURSORMZ: 247.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O5 -Ontology: Butenolides -INCHIKEY: PPZVSYXNLXFYAD-UHFFFAOYSA-N -SMILES: O=C(O)CCC1OC(=O)C(O)=C1C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0682039 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -59.01244 50 -63.96104 70 -64.95112 300 -78.96677 50 -78.98453 420 -79.95596 560 -80.96379 310 -89.95896 70 -90.96682 80 -90.98455 120 -92.98244 380 -96.95879 220 -108.92329 90 -110.95671 70 -110.97446 80 -112.93599 50 -115.05407 160 -115.91946 70 -119.04898 70 -126.95165 440 -131.08537 1000 -132.08873 110 -134.86409 100 -141.06982 80 -145.06477 70 -157.06474 140 -159.0804 300 -166.98314 70 -168.88885 110 -168.91003 130 -168.94466 250 -169.91611 220 -170.88934 390 -171.04416 130 -173.90845 320 -174.90727 340 -175.07541 150 -175.90868 190 -176.90804 300 -184.0009 110 -185.06 160 -185.89175 80 -203.97237 50 -247.83864 200 -248.07974 160 -248.86772 620 - -NAME: 3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid -PRECURSORMZ: 247.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O5 -Ontology: Butenolides -INCHIKEY: PPZVSYXNLXFYAD-UHFFFAOYSA-N -SMILES: O=C(O)CCC1OC(=O)C(O)=C1C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0682039 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -58.9947 90 -59.01244 90 -63.96103 170 -64.95112 430 -78.96675 90 -78.98452 580 -79.95597 1000 -80.96381 510 -89.959 220 -90.96679 90 -90.98457 160 -92.98244 330 -94.97946 80 -95.91544 70 -95.93318 80 -96.95878 300 -99.92443 60 -101.03832 60 -108.9233 60 -110.95663 80 -110.97447 90 -112.93595 60 -115.05403 70 -115.91944 80 -116.92726 50 -119.049 100 -126.95162 420 -131.08534 430 -134.86406 130 -141.06981 100 -144.89656 60 -157.06473 250 -159.08038 280 -166.98318 60 -167.89209 50 -168.88882 150 -168.91006 360 -168.94469 210 -169.91609 80 -170.88933 710 -171.04431 100 -173.9086 380 -174.90732 400 -175.90863 210 -176.90814 370 -184.00087 330 -185.06006 120 -185.89178 210 -247.83865 130 -248.86761 330 - -NAME: 3-(4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)propanoic acid -PRECURSORMZ: 247.06118774414057 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O5 -Ontology: Butenolides -INCHIKEY: PPZVSYXNLXFYAD-UHFFFAOYSA-N -SMILES: O=C(O)CCC1OC(=O)C(O)=C1C=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0682039 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -58.99468 80 -59.01244 80 -63.94327 90 -63.96104 300 -64.95113 250 -78.96676 60 -78.98453 330 -79.95596 1000 -80.96378 370 -89.95899 210 -90.93221 50 -90.98453 70 -92.98245 60 -94.97947 110 -95.91543 80 -95.93319 120 -96.95876 220 -99.92444 120 -101.03834 90 -110.97446 60 -119.04893 70 -126.95162 110 -134.86414 50 -138.89935 90 -143.89777 200 -144.89651 200 -145.89795 110 -146.89734 180 -157.0648 120 -168.88893 80 -168.91003 230 -170.88936 390 -173.90848 80 -174.90729 100 -176.90802 70 -184.00092 120 -185.89171 210 - -NAME: 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: Guaianes -INCHIKEY: TXIKNNOOLCGADE-UHFFFAOYSA-N -SMILES: O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1 -RETENTIONTIME: -CCS: 163.7939541 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03316 270 -59.01243 150 -79.95596 310 -80.96378 1000 -83.04884 90 -94.97946 80 -96.95876 160 -97.06453 110 -110.95666 500 -111.08023 320 -112.93595 60 -115.91939 140 -121.06463 100 -123.04388 60 -123.08028 70 -126.95162 60 -130.94261 70 -134.89339 170 -136.89052 60 -137.09596 130 -139.07524 140 -163.07532 140 -170.88931 620 -172.88472 230 -178.91013 410 -181.086 60 -183.85515 60 -186.95532 440 -189.12766 90 -193.08624 60 -201.86595 80 -209.11765 70 -211.13336 110 -215.84529 150 -231.13872 50 -233.11795 70 -249.14969 50 -251.09372 70 -251.12978 210 -253.1443 220 -253.21706 70 - -NAME: 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: Guaianes -INCHIKEY: TXIKNNOOLCGADE-UHFFFAOYSA-N -SMILES: O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1 -RETENTIONTIME: -CCS: 163.7939541 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -57.03316 350 -59.01243 140 -79.95596 510 -80.96378 1000 -83.04886 90 -94.97946 90 -96.95876 250 -97.06451 140 -99.92442 60 -110.95667 360 -111.08025 270 -112.93594 50 -115.91938 150 -121.06466 140 -123.04392 60 -123.08026 70 -130.94254 70 -134.89339 200 -136.89055 70 -137.09598 100 -139.07526 80 -141.0909 80 -148.89937 60 -163.07535 180 -170.88933 670 -172.88477 250 -178.91016 370 -183.85526 50 -186.95534 100 -189.12747 60 -201.86581 60 -211.13333 60 -215.84526 130 -250.1434 50 -251.13013 80 -253.14438 140 - -NAME: 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: Guaianes -INCHIKEY: TXIKNNOOLCGADE-UHFFFAOYSA-N -SMILES: O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1 -RETENTIONTIME: -CCS: 163.7939541 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03316 470 -59.01244 150 -63.96104 80 -78.98451 70 -79.05393 50 -79.95596 1000 -80.96378 880 -81.03318 60 -83.04884 100 -90.93214 140 -94.97947 110 -95.04887 70 -95.93315 50 -96.95875 440 -97.06451 160 -99.92442 320 -110.95668 210 -111.08023 110 -115.91939 150 -121.06464 210 -123.08027 60 -130.94246 50 -134.89336 300 -136.89056 100 -147.89166 60 -148.89937 410 -163.07533 120 -170.88931 780 -171.88721 50 -172.88477 300 -178.91014 180 -215.8452 80 - -NAME: batatasin III -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Stilbenes -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -227.07088 360 -228.07753 80 -243.10231 1000 -244.1058 160 - -NAME: batatasin III -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Stilbenes -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -121.02822 60 -122.03602 90 -136.05179 60 -151.03885 50 -226.06302 80 -227.07085 1000 -228.07462 160 -243.10231 490 -244.10579 80 - -NAME: batatasin III -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Stilbenes -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -93.0332 370 -106.04109 90 -108.02038 150 -109.02812 80 -121.02824 330 -122.03602 60 -136.05176 70 -151.03883 90 -183.08057 240 -185.05989 70 -227.07088 1000 -228.07434 160 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Neoflavans -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -177.01837 70 -228.04236 60 -241.05023 90 -243.06583 490 -244.06927 70 -257.0816 160 -269.04541 80 -270.0531 110 -285.07654 1000 -286.07983 170 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Neoflavans -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -83.01243 60 -175.07549 140 -177.01842 200 -213.09143 70 -225.05498 60 -226.06305 70 -227.03441 160 -228.04231 390 -241.05014 420 -241.0865 70 -242.05777 200 -243.06577 1000 -244.06924 150 -255.0295 150 -257.08157 270 -269.04535 180 -270.05301 130 -285.07657 440 -286.07986 80 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: Neoflavans -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -65.00187 50 -83.01245 120 -133.0282 70 -145.02821 100 -156.05692 120 -158.03612 90 -159.0442 170 -160.05225 100 -173.05989 150 -175.07555 260 -177.01836 170 -183.04417 140 -197.06007 110 -198.06802 70 -199.03934 60 -200.04724 190 -213.05504 90 -225.05505 150 -227.03436 1000 -228.04218 370 -241.05017 680 -242.0554 130 -243.06592 200 -255.02948 200 -269.04532 170 - -NAME: 2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Cyclohexenones -INCHIKEY: FSYVGCMCWALMCX-SNAWJCMRSA-N -SMILES: O=C1C(=C(C=CC)C(O)C2OC12C(O)C=C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 74 -68.99677 110 -71.01242 250 -72.99169 210 -79.05389 60 -81.0332 50 -83.04881 80 -93.03316 120 -95.04884 200 -96.95872 60 -97.06451 90 -105.06961 60 -107.0489 200 -108.02032 100 -109.02811 80 -109.06454 300 -111.0438 60 -119.04888 220 -121.02821 100 -121.06458 250 -122.03602 90 -123.04387 240 -123.08021 70 -124.0153 70 -125.05947 170 -129.05446 50 -132.02037 130 -133.06461 120 -134.03603 60 -135.04388 100 -137.05951 560 -139.07527 70 -147.04388 230 -147.08029 50 -148.0518 730 -149.05969 950 -150.03108 130 -150.06242 80 -151.03891 160 -151.07523 60 -153.05455 70 -159.04398 70 -161.05981 60 -163.03899 130 -164.04733 60 -165.05461 1000 -166.05769 90 -167.07021 90 -174.06769 60 -176.04683 120 -177.05466 660 -178.05804 50 -187.11182 300 -188.08347 80 -189.09154 100 -190.06259 50 -199.11195 50 -200.08354 50 -202.09923 60 -203.10703 430 -204.11012 60 -205.12248 70 -213.09132 70 -215.1071 240 -219.10204 60 -231.1021 560 -232.10542 90 -233.11792 100 -243.10226 150 -259.13379 50 -261.11288 160 -277.14413 70 -279.16324 140 -279.2327 120 -281.24832 270 - -NAME: 2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Cyclohexenones -INCHIKEY: FSYVGCMCWALMCX-SNAWJCMRSA-N -SMILES: O=C1C(=C(C=CC)C(O)C2OC12C(O)C=C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -68.99676 150 -71.01242 280 -72.99167 230 -79.05388 100 -81.03313 80 -83.04884 90 -91.05389 110 -93.03317 210 -95.04884 330 -96.95876 180 -97.0645 130 -105.06956 100 -106.041 60 -107.04887 310 -108.02031 210 -109.02813 60 -109.06456 300 -119.04885 290 -121.02818 170 -121.06457 290 -122.03603 180 -123.04385 270 -124.01527 110 -125.05943 150 -132.02036 180 -133.06462 130 -134.03601 150 -135.04382 140 -137.05949 570 -147.04387 200 -148.05179 750 -149.05965 1000 -150.03108 220 -150.06276 70 -151.03885 60 -159.04387 120 -161.05962 60 -163.03908 190 -165.05461 660 -174.06757 70 -176.0468 110 -177.05469 460 -187.11183 160 -188.08342 140 -203.10698 310 -213.09123 60 -215.10715 150 -231.1021 270 -243.10208 70 -279.16327 60 -281.24838 90 - -NAME: 2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Cyclohexenones -INCHIKEY: FSYVGCMCWALMCX-SNAWJCMRSA-N -SMILES: O=C1C(=C(C=CC)C(O)C2OC12C(O)C=C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 61 -55.01751 50 -65.03823 220 -67.01755 70 -68.99675 420 -69.03316 330 -71.01242 550 -72.99168 300 -79.05389 340 -79.956 60 -80.02538 90 -81.03317 280 -83.04883 210 -91.0539 500 -93.03317 630 -95.04884 680 -96.95872 650 -97.06449 150 -103.0539 70 -105.0696 170 -106.04102 170 -107.04889 800 -108.02033 830 -109.02814 160 -109.06457 330 -119.04888 460 -121.02821 540 -121.06456 440 -122.03599 600 -123.04383 300 -124.01524 210 -131.04889 90 -132.02031 350 -133.02837 90 -133.06454 120 -134.03601 690 -135.04385 390 -136.01529 130 -137.02319 100 -137.05946 650 -145.02831 110 -147.04385 260 -148.0518 750 -149.0231 260 -149.05971 1000 -150.03101 520 -157.06468 80 -159.04385 370 -161.02324 110 -161.05952 130 -162.03107 60 -163.03908 330 -165.05461 210 -171.0804 60 -173.05981 150 -175.03899 70 -177.05472 210 -185.05984 100 -187.07544 200 -188.08319 80 -199.07561 90 -203.1068 80 - -NAME: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: QYINOGPWFQBOJX-MDZDMXLPSA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)CO)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -217.12277 110 -245.11786 120 -263.12851 170 -281.13892 1000 -282.14249 160 - -NAME: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: QYINOGPWFQBOJX-MDZDMXLPSA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)CO)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03318 80 -71.01241 80 -97.02814 70 -147.11674 100 -171.11687 190 -187.11191 150 -189.12752 150 -217.12263 490 -218.12601 70 -245.11786 430 -246.12149 70 -263.12878 390 -264.13211 60 -281.13925 1000 -282.14252 160 - -NAME: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid -PRECURSORMZ: 281.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: QYINOGPWFQBOJX-MDZDMXLPSA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)CO)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -57.03315 730 -69.03317 370 -71.01243 400 -85.0281 200 -97.02814 280 -105.06961 260 -119.08534 180 -135.08029 450 -145.101 420 -147.1167 380 -159.08051 110 -161.09621 130 -169.10126 340 -171.11684 890 -172.1203 80 -185.09625 90 -187.11198 880 -188.11543 80 -189.12766 160 -199.11218 130 -215.10718 130 -217.12277 1000 -218.12646 130 -245.1179 470 -263.12851 180 -281.13913 140 - -NAME: Roquefortine C -PRECURSORMZ: 388.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23N5O2 -Ontology: Pyrroloindoles -INCHIKEY: SPWSUFUPTSJWNG-LIMLNZRCSA-N -SMILES: O=C1C(N=C(O)C2N1C3NC=4C=CC=CC4C3(C2)C(C=C)(C)C)=CC5=CN=CN5 -RETENTIONTIME: -CCS: 200.4373373 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -177.04083 50 -189.04085 200 -190.04878 1000 -191.05453 80 -203.05663 60 -388.1777 380 -389.18118 100 - -NAME: Roquefortine C -PRECURSORMZ: 388.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23N5O2 -Ontology: Pyrroloindoles -INCHIKEY: SPWSUFUPTSJWNG-LIMLNZRCSA-N -SMILES: O=C1C(N=C(O)C2N1C3NC=4C=CC=CC4C3(C2)C(C=C)(C)C)=CC5=CN=CN5 -RETENTIONTIME: -CCS: 200.4373373 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -123.01867 70 -189.04091 200 -190.04871 1000 -191.05267 70 - -NAME: Roquefortine C -PRECURSORMZ: 388.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23N5O2 -Ontology: Pyrroloindoles -INCHIKEY: SPWSUFUPTSJWNG-LIMLNZRCSA-N -SMILES: O=C1C(N=C(O)C2N1C3NC=4C=CC=CC4C3(C2)C(C=C)(C)C)=CC5=CN=CN5 -RETENTIONTIME: -CCS: 200.4373373 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -81.99205 50 -91.02882 60 -95.02368 100 -97.00296 80 -105.03193 250 -106.03973 130 -107.04755 360 -111.01864 50 -118.03972 140 -120.03156 70 -123.01868 1000 -134.03471 220 -147.04262 90 -161.04581 150 -174.02985 130 -183.05547 70 -189.04091 400 -190.04875 880 -191.05283 70 - -NAME: (2R,3S,4S,9R,12R,13R,14S,15R,16R,17S)-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-6-en-11-one -PRECURSORMZ: 397.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O8 -Ontology: Quassinoids -INCHIKEY: KHGBORGCCDJDRD-RLFHBHCYSA-N -SMILES: O=C1OC2CC3=C(C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -58.00459 70 -59.01242 130 -71.01243 120 -73.02809 530 -75.00736 1000 -89.023 300 -99.04378 70 -115.03877 60 -137.05956 110 -187.11191 50 -227.14352 80 -229.15929 60 -231.175 70 -241.15933 130 -243.13876 80 -245.1544 60 -253.15947 70 -257.15454 70 -259.1702 210 -271.13394 60 -271.17023 80 -281.15445 60 -287.16504 70 -288.13651 120 -289.18085 100 -290.15231 150 -299.16501 90 -303.15973 60 -305.17566 180 -307.19153 90 -317.17557 300 -318.17889 60 -361.16553 150 -377.16043 70 -379.1759 200 - -NAME: (2R,3S,4S,9R,12R,13R,14S,15R,16R,17S)-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-6-en-11-one -PRECURSORMZ: 397.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O8 -Ontology: Quassinoids -INCHIKEY: KHGBORGCCDJDRD-RLFHBHCYSA-N -SMILES: O=C1OC2CC3=C(C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -58.0046 100 -59.01242 180 -71.01243 150 -72.99172 60 -73.02809 660 -75.00736 1000 -83.04884 50 -89.02301 300 -99.04375 80 -123.08027 60 -135.08026 60 -137.05956 130 -139.07527 50 -187.11189 70 -189.12761 50 -215.14351 60 -227.14366 70 -229.15938 60 -241.15924 100 -243.13869 60 -259.17023 130 -288.13638 80 -290.15231 180 -305.17572 60 -317.1756 50 - -NAME: (2R,3S,4S,9R,12R,13R,14S,15R,16R,17S)-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-6-en-11-one -PRECURSORMZ: 397.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O8 -Ontology: Quassinoids -INCHIKEY: KHGBORGCCDJDRD-RLFHBHCYSA-N -SMILES: O=C1OC2CC3=C(C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -58.00459 90 -59.01241 180 -71.01243 180 -71.04881 80 -72.9917 70 -73.02809 500 -75.00736 1000 -83.04885 80 -89.02301 240 -121.06462 80 -122.03602 60 -123.08035 60 -135.08026 80 -137.05952 140 -171.08047 80 -173.09613 50 -227.10716 60 - -NAME: 6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 391.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: LOFBWESEBFUNJU-FRYCFAQMSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1OC)CO -RETENTIONTIME: -CCS: 202.7903635 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 60 -79.95596 60 -101.05946 1000 -102.06281 60 -155.08549 70 -183.08052 120 -195.08075 50 -215.10715 50 - -NAME: 6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 391.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: LOFBWESEBFUNJU-FRYCFAQMSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1OC)CO -RETENTIONTIME: -CCS: 202.7903635 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 60 -79.95593 90 -101.05946 1000 -102.06281 60 -155.08549 60 -183.08072 90 -203.03424 50 - -NAME: 6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 391.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: LOFBWESEBFUNJU-FRYCFAQMSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1OC)CO -RETENTIONTIME: -CCS: 202.7903635 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 100 -79.95595 280 -80.96378 90 -96.95878 90 -101.05946 1000 -102.06281 60 -110.95667 90 -171.08057 50 - -NAME: (1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WDMQLCVSWBENIY-QZTRPTDZSA-N -SMILES: O=C1C=C(C)C2C(OC=CC12OC3OC(C)C(O)C(O)C3O)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 218.7999202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01242 280 -71.01244 120 -89.02302 120 -101.02306 60 -113.02312 50 -135.04387 270 -159.04404 100 -161.02324 80 -163.03897 1000 -164.04218 90 -177.05472 70 -179.03394 170 -187.03917 70 - -NAME: (1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WDMQLCVSWBENIY-QZTRPTDZSA-N -SMILES: O=C1C=C(C)C2C(OC=CC12OC3OC(C)C(O)C(O)C3O)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 218.7999202 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 520 -71.01244 190 -85.02809 70 -89.02303 90 -107.04893 70 -113.02312 60 -119.04893 100 -135.04387 990 -136.04704 100 -149.05969 70 -158.03621 70 -159.04408 170 -161.02325 130 -163.03899 1000 -164.04218 90 -177.05472 60 -179.03394 140 -187.03917 60 - -NAME: (1S,4aS,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,7a-dihydrocyclopenta[c]pyran-5-one -PRECURSORMZ: 489.1613464355469 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WDMQLCVSWBENIY-QZTRPTDZSA-N -SMILES: O=C1C=C(C)C2C(OC=CC12OC3OC(C)C(O)C(O)C3O)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 218.7999202 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 340 -71.01244 120 -85.02811 60 -107.04893 230 -119.0489 70 -133.02831 90 -135.04391 1000 -136.04704 90 -158.03624 80 -159.04414 100 -161.02325 60 -163.03899 110 - -NAME: dihydroalbocycline -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Macrolides and analogues -INCHIKEY: XIHUXEHAQPSMTF-KBVZDLPWSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C)CC1 -RETENTIONTIME: -CCS: 183.8806796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -80.96376 100 -188.95242 100 -311.16846 1000 - -NAME: dihydroalbocycline -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Macrolides and analogues -INCHIKEY: XIHUXEHAQPSMTF-KBVZDLPWSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C)CC1 -RETENTIONTIME: -CCS: 183.8806796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95594 90 -80.96376 140 -96.95876 70 -183.01111 270 -188.95241 100 -311.16846 1000 - -NAME: dihydroalbocycline -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Macrolides and analogues -INCHIKEY: XIHUXEHAQPSMTF-KBVZDLPWSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C)CC1 -RETENTIONTIME: -CCS: 183.8806796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95593 170 -80.96376 140 -96.95876 80 -106.97952 60 -183.01111 1000 -184.01898 60 -311.16849 80 - -NAME: astilbin -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZROGCCBNZBKLEL-MPRHSVQHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O -RETENTIONTIME: -CCS: 201.1104884 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.01253 110 -125.02311 190 -150.03104 80 -151.00246 1000 -151.03891 250 -152.01039 50 -177.01839 50 -178.99753 170 -180.00578 90 -285.04028 540 -286.04382 90 - -NAME: astilbin -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZROGCCBNZBKLEL-MPRHSVQHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O -RETENTIONTIME: -CCS: 201.1104884 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -65.00185 180 -83.01243 90 -107.01253 330 -123.04384 80 -125.02313 320 -150.03105 270 -151.00249 1000 -151.03893 390 -152.01077 280 -175.03902 70 -178.99754 150 -180.00587 60 -285.04031 390 -286.04401 60 - -NAME: astilbin -PRECURSORMZ: 449.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZROGCCBNZBKLEL-MPRHSVQHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O -RETENTIONTIME: -CCS: 201.1104884 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03316 150 -63.02258 80 -65.00187 1000 -83.01249 380 -96.02029 60 -107.01248 650 -123.04382 390 -124.01524 240 -125.02309 390 -133.02823 170 -135.04382 60 -149.02321 60 -150.03113 570 -151.00246 480 -151.03922 240 -152.01045 490 -175.03911 100 -199.03917 70 - -NAME: 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Azaphilones -INCHIKEY: AROQRNPRGIWLRE-CGJKORLASA-N -SMILES: O=C1C=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -78.98453 110 -79.95596 190 -80.96378 660 -82.95959 110 -94.97945 150 -96.95874 620 -99.9244 60 -110.95667 240 -112.93578 80 -112.95247 90 -115.91937 50 -132.90442 240 -143.9003 120 -210.93463 60 -232.87392 1000 -234.86902 90 -250.88474 240 -271.13394 90 -330.84161 160 - -NAME: 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Azaphilones -INCHIKEY: AROQRNPRGIWLRE-CGJKORLASA-N -SMILES: O=C1C=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -78.96678 50 -78.98452 150 -79.95596 330 -80.96378 650 -82.95959 110 -94.9617 50 -94.97945 170 -96.95873 770 -99.9244 100 -110.93896 50 -110.95667 230 -112.93566 90 -112.95245 90 -115.91936 70 -132.90442 240 -137.02319 50 -143.90033 90 -152.91643 220 -210.93462 60 -232.87389 1000 -234.86908 90 -250.88472 240 - -NAME: 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Azaphilones -INCHIKEY: AROQRNPRGIWLRE-CGJKORLASA-N -SMILES: O=C1C=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -63.96103 70 -64.9511 60 -78.96678 60 -78.98453 130 -79.95596 480 -80.96378 440 -82.95959 70 -94.97946 160 -95.91537 60 -96.95872 780 -97.9299 60 -99.92441 190 -110.95667 170 -112.93587 50 -112.95243 60 -115.91939 60 -132.90442 150 -152.91643 1000 -232.87396 270 -250.88481 50 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1084899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: Alkyl-phenylketones -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.02338 120 -163.07523 1000 -164.07861 100 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1084899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: Alkyl-phenylketones -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.02338 100 -121.06451 90 -163.07535 1000 -164.07864 100 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1084899902344 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: Alkyl-phenylketones -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01239 210 -110.02336 110 -121.06456 960 -122.06791 80 -163.07524 1000 -164.07858 100 - -NAME: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 1181.5020751953123 -PRECURSORTYPE: [M-H]- -FORMULA: C57H82O26 -Ontology: Oligosaccharides -INCHIKEY: ZYVSOIYQKUDENJ-YVQLHGKOSA-N -SMILES: O=C(OC1C(OC(OC=2C=C3C=C4C(C(=O)C(OC5OC(C)C(O)C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)C)C(O)(C)C7)C6)C5)C(C4)C(OC)C(=O)C(O)C(O)C)=C(O)C3=C(O)C2C)CC1OC8OC(C)C(OC)C(O)C8)C)C -RETENTIONTIME: -CCS: 283.8464665 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -269.04529 1000 -270.04974 140 -341.06613 90 -586.20526 400 -587.21118 260 -1033.42847 110 -1034.4314 50 - -NAME: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 1181.5020751953123 -PRECURSORTYPE: [M-H]- -FORMULA: C57H82O26 -Ontology: Oligosaccharides -INCHIKEY: ZYVSOIYQKUDENJ-YVQLHGKOSA-N -SMILES: O=C(OC1C(OC(OC=2C=C3C=C4C(C(=O)C(OC5OC(C)C(O)C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)C)C(O)(C)C7)C6)C5)C(C4)C(OC)C(=O)C(O)C(O)C)=C(O)C3=C(O)C2C)CC1OC8OC(C)C(OC)C(O)C8)C)C -RETENTIONTIME: -CCS: 283.8464665 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.0502 90 -269.04532 1000 -270.05045 160 -271.06107 90 -341.06631 70 -587.21259 70 - -NAME: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 1181.5020751953123 -PRECURSORTYPE: [M-H]- -FORMULA: C57H82O26 -Ontology: Oligosaccharides -INCHIKEY: ZYVSOIYQKUDENJ-YVQLHGKOSA-N -SMILES: O=C(OC1C(OC(OC=2C=C3C=C4C(C(=O)C(OC5OC(C)C(O)C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)C)C(O)(C)C7)C6)C5)C(C4)C(OC)C(=O)C(O)C(O)C)=C(O)C3=C(O)C2C)CC1OC8OC(C)C(OC)C(O)C8)C)C -RETENTIONTIME: -CCS: 283.8464665 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -213.05493 60 -225.05515 90 -239.07097 50 -240.04233 70 -241.05019 1000 -242.0538 120 -253.05013 60 -254.05795 60 -255.06592 60 -267.06607 50 -269.04529 570 -270.0513 110 -271.06097 60 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate -PRECURSORMZ: 1139.4915771484377 -PRECURSORTYPE: [M-H]- -FORMULA: C55H80O25 -Ontology: Oligosaccharides -INCHIKEY: DWKUSIQEYCEKNA-PGYZNXCJSA-N -SMILES: O=C(OC1C(OC(OC2CC(OC(C)C2O)OC3CC(OC4C(=O)C5=C(O)C6=C(O)C(=C(OC7OC(C)C(OC)C(OC8OC(C)C(O)C(O)C8)C7)C=C6C=C5CC4C(OC)C(=O)C(O)C(O)C)C)OC(C)C3O)CC1(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -269.04526 1000 -270.04965 140 -341.06622 100 -586.20557 520 -587.21124 300 -588.21576 60 -641.22388 50 -675.26556 50 -991.41656 160 -992.42029 70 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate -PRECURSORMZ: 1139.4915771484377 -PRECURSORTYPE: [M-H]- -FORMULA: C55H80O25 -Ontology: Oligosaccharides -INCHIKEY: DWKUSIQEYCEKNA-PGYZNXCJSA-N -SMILES: O=C(OC1C(OC(OC2CC(OC(C)C2O)OC3CC(OC4C(=O)C5=C(O)C6=C(O)C(=C(OC7OC(C)C(OC)C(OC8OC(C)C(O)C(O)C8)C7)C=C6C=C5CC4C(OC)C(=O)C(O)C(O)C)C)OC(C)C3O)CC1(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.05003 70 -269.04529 1000 -270.05035 170 -271.06119 90 -341.06616 80 -587.2132 70 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate -PRECURSORMZ: 1139.4915771484377 -PRECURSORTYPE: [M-H]- -FORMULA: C55H80O25 -Ontology: Oligosaccharides -INCHIKEY: DWKUSIQEYCEKNA-PGYZNXCJSA-N -SMILES: O=C(OC1C(OC(OC2CC(OC(C)C2O)OC3CC(OC4C(=O)C5=C(O)C6=C(O)C(=C(OC7OC(C)C(OC)C(OC8OC(C)C(O)C(O)C8)C7)C=C6C=C5CC4C(OC)C(=O)C(O)C(O)C)C)OC(C)C3O)CC1(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -213.0549 60 -225.05515 90 -239.07095 50 -240.04228 70 -241.05016 1000 -242.054 120 -253.05014 60 -254.05792 70 -255.0658 60 -267.06598 60 -269.04526 650 -270.05115 130 -271.06097 70 - -NAME: 4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid -PRECURSORMZ: 325.1405029296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N2O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: SYGQXRLXOOXDRP-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC(N)C(O)=NC(C)C(O)C12C(=O)C=CCC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -87.00732 1000 -98.02337 70 -107.04887 170 -115.04993 150 -119.04886 180 -137.07068 90 -138.05469 70 -143.04492 490 -144.02892 210 -155.08131 50 -161.05557 190 -183.07645 100 -199.07158 290 -217.08228 150 -325.18384 70 - -NAME: 4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid -PRECURSORMZ: 325.1405029296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N2O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: SYGQXRLXOOXDRP-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC(N)C(O)=NC(C)C(O)C12C(=O)C=CCC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.02364 60 -72.00768 50 -82.02839 60 -87.00732 1000 -97.03933 70 -98.02336 160 -107.04887 260 -112.03905 110 -115.04993 250 -119.04888 220 -128.03398 70 -137.07066 140 -138.05469 130 -143.04492 350 -144.02896 220 -155.08139 50 -161.05559 50 -183.07652 60 -199.07156 130 -325.18365 60 - -NAME: 4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid -PRECURSORMZ: 325.1405029296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N2O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: SYGQXRLXOOXDRP-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC(N)C(O)=NC(C)C(O)C12C(=O)C=CCC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -71.02364 190 -72.0077 120 -73.02805 50 -82.02843 200 -87.00734 1000 -94.02844 180 -97.03932 160 -98.02334 430 -99.00734 180 -100.03905 60 -107.04887 520 -110.02335 50 -112.03905 230 -115.04992 220 -119.04884 410 -128.03398 90 -137.07076 90 -138.05478 170 -143.04488 90 -144.02896 150 -183.01108 200 - -NAME: 3-(4-hydroxyphenyl)-7-methoxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: AJAGLPDYKVWJQE-SQGFOMTPSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 229.7301964 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -282.05298 620 -283.05988 290 -285.04025 60 -297.04016 140 -299.05569 80 -327.05054 1000 -357.06131 260 - -NAME: 3-(4-hydroxyphenyl)-7-methoxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: AJAGLPDYKVWJQE-SQGFOMTPSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 229.7301964 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -133.02821 60 -239.03452 140 -240.04208 60 -267.02972 180 -268.0372 140 -281.0452 70 -282.05295 910 -283.05896 250 -284.03238 150 -285.04022 140 -297.04016 360 -298.04782 170 -299.05569 470 -311.05585 70 -327.0506 1000 -339.05048 80 -357.06131 110 - -NAME: 3-(4-hydroxyphenyl)-7-methoxy-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: AJAGLPDYKVWJQE-SQGFOMTPSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 229.7301964 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -65.00185 150 -77.03823 60 -97.02811 110 -109.02814 130 -117.03327 80 -119.04888 60 -121.02818 160 -125.02314 80 -132.02032 190 -133.02823 1000 -135.04384 110 -149.02321 70 -161.02319 120 -163.00252 170 -163.03896 190 -165.01823 310 -167.0491 80 -175.03899 150 -183.0441 90 -195.04433 210 -199.03918 80 -201.01863 70 -211.03943 370 -223.03935 140 -225.05522 110 -227.03461 60 -238.02672 110 -239.03461 670 -240.04158 190 -253.05022 130 -267.02969 320 -268.03607 100 -269.04498 80 -281.04517 190 -282.05261 130 -284.03235 350 -285.04034 70 -297.0401 250 -298.04782 280 -299.05582 270 -327.05051 50 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576293945312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: Oligopeptides -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -96.00768 50 -98.02336 120 -112.03907 150 -137.03432 90 -138.01834 60 -141.10205 80 -155.045 340 -157.09712 70 -167.0815 540 -168.06554 130 -185.09221 780 -186.0957 50 -240.06609 140 -252.06621 230 -266.08215 170 -309.08801 170 -420.15628 60 -438.16675 1000 -439.16977 230 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576293945312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: Oligopeptides -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -84.00768 160 -96.0077 140 -98.02338 420 -99.01862 260 -109.03941 70 -110.02348 90 -112.03907 390 -128.07045 60 -137.03442 130 -138.0184 90 -141.10214 220 -142.08615 330 -155.04497 220 -157.09711 290 -167.0815 640 -168.06551 200 -185.09224 1000 -238.08688 80 -240.06602 160 -252.06601 380 -253.07269 70 -266.08234 200 -281.0929 140 -291.07712 60 -309.08749 220 -438.16681 100 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576293945312 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: Oligopeptides -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -70.0284 150 -71.02364 70 -73.03931 90 -82.02843 200 -84.00768 680 -96.00772 420 -98.02338 1000 -99.01861 800 -109.03942 130 -110.02341 170 -112.03905 350 -114.0911 130 -124.07541 110 -142.08606 310 -157.09698 60 -167.08151 350 -168.06551 60 -192.08093 230 -193.0649 90 -194.06013 60 -206.0603 270 -212.07095 110 -219.46117 80 -220.0761 240 -236.07114 110 -238.08687 60 -263.08246 110 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.16162109375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: Glutamine and derivatives -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.02303 230 -163.06009 1000 -164.06331 60 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.16162109375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: Glutamine and derivatives -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.02303 930 -119.03364 60 -163.06009 1000 -164.06329 60 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.16162109375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: Glutamine and derivatives -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.02303 1000 -163.06007 110 - -NAME: 1-(1-hydroxybutyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol -PRECURSORMZ: 259.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O6 -Ontology: Isobenzofurans -INCHIKEY: TWDKEWYUAIMHMA-UHFFFAOYSA-N -SMILES: OC1C2=C(C(O)C(O)C1O)C(OC2)C(O)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -59.01241 540 -69.03317 60 -71.01244 270 -71.04881 60 -73.0281 90 -75.00738 220 -81.0332 90 -83.04884 130 -85.02809 470 -85.0645 100 -87.04375 60 -93.0332 120 -95.04885 140 -97.02813 150 -99.04379 240 -101.02305 80 -101.05946 160 -107.04891 80 -108.02034 140 -109.02817 210 -111.04385 340 -113.05946 80 -121.02824 680 -122.03611 50 -123.04389 1000 -124.0472 70 -125.02316 80 -125.05949 60 -127.03876 100 -133.02827 530 -135.04393 130 -136.01537 80 -137.02325 90 -137.09593 90 -139.03883 330 -139.0752 110 -141.0545 150 -151.03886 850 -152.0421 60 -153.09099 60 -155.03383 70 -155.07018 50 -162.03114 100 -165.09099 80 -169.04951 80 -175.07536 60 -177.09106 120 -181.08601 60 -193.08611 300 -205.0862 340 -221.08133 80 -223.09691 760 -224.10027 100 -241.10789 50 -257.23917 130 -260.87308 110 - -NAME: 1-(1-hydroxybutyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol -PRECURSORMZ: 259.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O6 -Ontology: Isobenzofurans -INCHIKEY: TWDKEWYUAIMHMA-UHFFFAOYSA-N -SMILES: OC1C2=C(C(O)C(O)C1O)C(OC2)C(O)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -57.03315 50 -59.01241 460 -69.03315 70 -71.01244 230 -71.04883 70 -73.02808 60 -75.00736 150 -81.03318 120 -83.04883 160 -85.02809 390 -85.0645 90 -93.03318 180 -95.04884 190 -97.02812 130 -99.04379 190 -101.05946 110 -105.03321 50 -107.0489 90 -108.02032 200 -109.02814 220 -111.04384 230 -118.94076 90 -121.02823 570 -122.03608 100 -123.04388 1000 -124.04721 60 -125.02315 60 -133.02826 410 -135.04391 150 -136.01535 130 -137.02332 70 -139.03885 140 -139.07518 50 -141.05447 50 -151.03888 460 -162.03116 120 -165.09097 50 -175.07535 50 -177.09113 80 -193.08611 140 -205.08621 190 -221.08133 50 -223.09688 280 - -NAME: 1-(1-hydroxybutyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol -PRECURSORMZ: 259.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O6 -Ontology: Isobenzofurans -INCHIKEY: TWDKEWYUAIMHMA-UHFFFAOYSA-N -SMILES: OC1C2=C(C(O)C(O)C1O)C(OC2)C(O)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03316 110 -59.01241 540 -65.03825 60 -69.03317 140 -71.01244 200 -71.04883 130 -75.00737 110 -81.0332 200 -83.04884 210 -85.0281 280 -85.06449 90 -93.03319 420 -95.04886 280 -97.02814 80 -99.04379 120 -101.05949 50 -105.03324 130 -107.04892 130 -108.02035 390 -109.02813 230 -111.04384 120 -118.94074 170 -121.02824 550 -122.03604 280 -123.0439 1000 -124.04726 60 -133.02827 260 -135.04391 200 -136.01534 180 -151.03885 140 -162.03119 120 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: KHQMXKRETWUVJU-XCXJUXRBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C(=O)CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 307.9374012 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -71.01241 540 -73.02808 190 -75.00735 400 -83.01243 60 -85.02812 410 -87.00737 120 -87.04379 80 -89.02302 160 -95.0125 80 -99.0074 440 -101.02306 170 -103.03871 100 -113.02306 480 -115.03873 330 -131.03368 410 -139.0024 50 -143.03372 370 -157.01305 140 -163.06012 160 -205.07106 400 -453.33737 80 -455.35287 320 -456.35629 80 -523.37915 430 -524.38226 130 -569.38483 1000 -570.38794 320 -587.39563 120 -613.37457 190 -614.37805 60 -909.48505 590 -910.48846 270 -911.49158 50 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: KHQMXKRETWUVJU-XCXJUXRBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C(=O)CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 307.9374012 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -71.01241 1000 -73.02808 440 -75.00734 620 -83.01246 80 -85.02812 860 -87.00736 360 -87.04379 190 -89.02306 100 -95.01251 110 -99.00741 730 -101.02313 130 -113.02306 530 -115.03873 410 -131.03363 330 -143.03374 220 -439.32141 190 -453.33704 140 -455.35254 380 -456.35654 90 -497.36285 50 -553.35309 260 -569.38428 700 -570.38776 210 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4852905273438 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: KHQMXKRETWUVJU-XCXJUXRBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C(=O)CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 307.9374012 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -68.99675 80 -71.01241 1000 -73.02808 310 -75.00734 510 -83.01244 70 -85.02813 650 -85.99954 100 -87.00737 390 -87.04375 90 -99.00742 420 -113.02312 100 -439.3208 130 -481.33191 110 - -NAME: 2-amino-3-[[(6E,9E)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-2-oxo-1-oxacyclotetradeca-6,9-dien-4-yl]sulfanyl]propanoic acid -PRECURSORMZ: 428.2112121582031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO6S -Ontology: Macrolides and analogues -INCHIKEY: XBLHNZRXAORYAC-KHQWPVHISA-N -SMILES: O=C(O)C(N)CSC1CC(=O)OC(C)C(C)CCC=C(C)C(OC)C=CC1(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -118.97954 130 -120.01115 1000 -265.16302 110 - -NAME: 2-amino-3-[[(6E,9E)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-2-oxo-1-oxacyclotetradeca-6,9-dien-4-yl]sulfanyl]propanoic acid -PRECURSORMZ: 428.2112121582031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO6S -Ontology: Macrolides and analogues -INCHIKEY: XBLHNZRXAORYAC-KHQWPVHISA-N -SMILES: O=C(O)C(N)CSC1CC(=O)OC(C)C(C)CCC=C(C)C(OC)C=CC1(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95596 60 -80.96377 110 -94.97942 120 -96.95871 70 -118.97949 120 -120.0111 1000 -213.67082 100 -265.16302 70 - -NAME: 2-amino-3-[[(6E,9E)-5-hydroxy-8-methoxy-5,9,13,14-tetramethyl-2-oxo-1-oxacyclotetradeca-6,9-dien-4-yl]sulfanyl]propanoic acid -PRECURSORMZ: 428.2112121582031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO6S -Ontology: Macrolides and analogues -INCHIKEY: XBLHNZRXAORYAC-KHQWPVHISA-N -SMILES: O=C(O)C(N)CSC1CC(=O)OC(C)C(C)CCC=C(C)C(OC)C=CC1(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.95592 1000 -80.96375 710 -94.97945 730 -96.95875 610 -99.92453 150 -110.97434 140 -120.01105 710 -132.90448 70 -177.07343 100 -219.70505 140 - -NAME: 2-{[(17Z)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1?,??.1??,??.1??,??.0?,?]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide -PRECURSORMZ: 1075.312255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H48N14O14S -Ontology: Cyclic peptides -INCHIKEY: OCCSIEQRVFOZHA-ZRGSRPPYSA-N -SMILES: O=C(NC(=C)C(=N)O)C1=NC=2C=3N=C(OC3)C(N=C(O)C(N=C(O)C=4N=C(OC4C)C(N=C(O)C(N=C(O)C(N=C(O)C=5N=C(OC5C)C(N=C(O)C(N=C(O)C=6N=C(SC6)C2C=C1)C(O)C)=CC)=C)C(O)(C)C)=C)=C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -79.95593 220 -82.02843 240 -94.97945 170 -96.95875 1000 -97.03938 100 -98.95452 50 -99.01864 110 -107.02377 70 -109.03939 90 -110.9744 340 -111.01869 850 -123.01872 70 -123.05505 70 -125.03439 540 -137.03438 110 -139.05006 70 -149.03448 140 -151.0137 80 -151.05013 120 -162.0661 60 -163.05017 120 -164.04543 410 -166.06119 130 -175.05029 60 -176.04555 90 -177.02965 50 -177.06586 60 -178.06128 120 -179.04509 60 -180.07692 70 -190.06136 120 -204.04063 60 -204.07713 90 -206.0563 830 -207.06233 60 -218.0564 190 -220.07205 80 -230.05669 60 -232.07233 270 -244.07228 60 -245.10403 80 -271.02936 110 -272.0672 80 -297.04501 60 -311.02448 80 -314.03516 110 -318.08395 130 -321.04535 50 -366.06677 60 - -NAME: 2-{[(17Z)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1?,??.1??,??.1??,??.0?,?]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide -PRECURSORMZ: 1075.312255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H48N14O14S -Ontology: Cyclic peptides -INCHIKEY: OCCSIEQRVFOZHA-ZRGSRPPYSA-N -SMILES: O=C(NC(=C)C(=N)O)C1=NC=2C=3N=C(OC3)C(N=C(O)C(N=C(O)C=4N=C(OC4C)C(N=C(O)C(N=C(O)C(N=C(O)C=5N=C(OC5C)C(N=C(O)C(N=C(O)C=6N=C(SC6)C2C=C1)C(O)C)=CC)=C)C(O)(C)C)=C)=C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -79.95593 280 -82.02843 290 -94.97947 140 -96.95876 1000 -97.03939 140 -99.01862 100 -109.03938 110 -110.97439 310 -111.01866 680 -123.05505 70 -125.03434 440 -137.03435 90 -149.03444 130 -151.05005 90 -162.06613 50 -163.05017 100 -164.04536 510 -166.0612 50 -178.0612 80 -190.06129 100 -206.05634 360 -218.05637 120 -232.0721 120 -271.02917 70 - -NAME: 2-{[(17Z)-17-ethylidene-14-(1-hydroxyethyl)-27-(2-hydroxypropan-2-yl)-20,33-dimethyl-24,30,37,40-tetramethylidene-12,15,22,25,28,35,38-heptaoxo-19,32,42-trioxa-9-thia-3,13,16,23,26,29,36,39,44,45,46,47-dodecaazahexacyclo[39.2.1.1?,??.1??,??.1??,??.0?,?]heptatetraconta-1(43),2(7),3,5,8(47),10,18(46),20,31(45),33,41(44)-undecaen-4-yl]formamido}prop-2-enamide -PRECURSORMZ: 1075.312255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H48N14O14S -Ontology: Cyclic peptides -INCHIKEY: OCCSIEQRVFOZHA-ZRGSRPPYSA-N -SMILES: O=C(NC(=C)C(=N)O)C1=NC=2C=3N=C(OC3)C(N=C(O)C(N=C(O)C=4N=C(OC4C)C(N=C(O)C(N=C(O)C(N=C(O)C=5N=C(OC5C)C(N=C(O)C(N=C(O)C=6N=C(SC6)C2C=C1)C(O)C)=CC)=C)C(O)(C)C)=C)=C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -79.95592 520 -82.02841 290 -94.97942 100 -95.02368 60 -96.95874 1000 -97.03933 100 -107.0238 60 -109.03937 180 -110.97436 220 -111.01862 280 -122.03459 50 -125.03435 170 -133.03937 60 -149.03439 60 -164.04547 290 -170.0349 130 -202.00743 90 - -NAME: [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate -PRECURSORMZ: 463.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O8 -Ontology: Naphthofurans -INCHIKEY: HDDNZVWBRRAOGK-QVANJIRPSA-N -SMILES: O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: 226.7215421 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01239 1000 - -NAME: [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate -PRECURSORMZ: 463.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O8 -Ontology: Naphthofurans -INCHIKEY: HDDNZVWBRRAOGK-QVANJIRPSA-N -SMILES: O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: 226.7215421 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01239 1000 - -NAME: [(4R,5S,6R,6aS,7R,10aR,11bR)-5-acetyloxy-6-hydroxy-10a-methoxy-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-yl]methyl acetate -PRECURSORMZ: 463.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C25H36O8 -Ontology: Naphthofurans -INCHIKEY: HDDNZVWBRRAOGK-QVANJIRPSA-N -SMILES: O=C1OC2(OC)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(COC(=O)C)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: 226.7215421 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01239 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 918.2435302734375 -PRECURSORTYPE: [M-H]- -FORMULA: [C42H47O23]+ -Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides -INCHIKEY: MUQNMJSHMPEZCV-YNIKRWASSA-O -SMILES: O=C1C=C(O)C=C2OC(=C(OC3OC(COC4OC(C[O+]=C(O)C=CC5=CC=C(O)C(OC)=C5)C(O)C(O)C4O)C(O)C(O)C3OC6OCC(O)C(O)C6O)C=C12)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 291.9179002 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03226 1000 -285.03613 180 - -NAME: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 918.2435302734375 -PRECURSORTYPE: [M-H]- -FORMULA: [C42H47O23]+ -Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides -INCHIKEY: MUQNMJSHMPEZCV-YNIKRWASSA-O -SMILES: O=C1C=C(O)C=C2OC(=C(OC3OC(COC4OC(C[O+]=C(O)C=CC5=CC=C(O)C(OC)=C5)C(O)C(O)C4O)C(O)C(O)C3OC6OCC(O)C(O)C6O)C=C12)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 291.9179002 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -147.00749 60 -211.03925 50 -212.04718 120 -239.03445 70 -240.04243 190 -255.02957 110 -256.03735 130 -283.0246 140 -284.03229 1000 -285.03613 170 - -NAME: [(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 918.2435302734375 -PRECURSORTYPE: [M-H]- -FORMULA: [C42H47O23]+ -Ontology: Anthocyanidin 3-O-6-p-coumaroyl glycosides -INCHIKEY: MUQNMJSHMPEZCV-YNIKRWASSA-O -SMILES: O=C1C=C(O)C=C2OC(=C(OC3OC(COC4OC(C[O+]=C(O)C=CC5=CC=C(O)C(OC)=C5)C(O)C(O)C4O)C(O)C(O)C3OC6OCC(O)C(O)C6O)C=C12)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 291.9179002 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -108.02035 60 -109.02818 90 -119.01254 130 -120.02039 60 -147.00748 380 -148.0155 280 -167.04918 50 -170.03635 180 -183.04417 390 -187.03929 90 -195.04425 200 -199.03937 210 -211.03938 1000 -212.04742 260 -213.01865 70 -227.0343 590 -228.03947 70 -239.03447 480 -240.0419 170 -255.02939 910 -256.03638 280 -283.02475 170 -284.03204 150 - -NAME: methyl 3-(3-methylbut-2-enyl)-1,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate -PRECURSORMZ: 609.2188720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O14 -Ontology: Phenolic glycosides -INCHIKEY: OZDABLANSWPSGY-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C(OC4OC(CO)C(O)C(O)C4O)=C1CC=C(C)C -RETENTIONTIME: -CCS: 244.4904454 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -94.97946 80 -96.95873 140 -110.9744 80 -229.05017 60 -284.10522 1000 -285.10864 170 -378.09534 60 - -NAME: methyl 3-(3-methylbut-2-enyl)-1,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate -PRECURSORMZ: 609.2188720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O14 -Ontology: Phenolic glycosides -INCHIKEY: OZDABLANSWPSGY-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C(OC4OC(CO)C(O)C(O)C4O)=C1CC=C(C)C -RETENTIONTIME: -CCS: 244.4904454 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01241 70 -79.95595 60 -94.97946 200 -96.95872 370 -110.9744 200 -207.08081 290 -225.0916 380 -226.09494 50 -229.05016 440 -230.05338 60 -238.06306 70 -241.05028 280 -242.09444 60 -267.10266 50 -269.08191 110 -284.10526 1000 -285.10864 170 - -NAME: methyl 3-(3-methylbut-2-enyl)-1,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]naphthalene-2-carboxylate -PRECURSORMZ: 609.2188720703125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O14 -Ontology: Phenolic glycosides -INCHIKEY: OZDABLANSWPSGY-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C(OC4OC(CO)C(O)C(O)C4O)=C1CC=C(C)C -RETENTIONTIME: -CCS: 244.4904454 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01242 120 -79.95596 360 -94.97947 400 -96.9587 800 -98.95451 70 -110.9744 370 -112.97023 80 -115.91938 60 -143.04906 50 -169.02841 70 -171.04414 130 -182.03638 260 -195.04427 150 -197.02362 60 -197.09636 160 -207.08083 1000 -208.08414 140 -209.06007 180 -210.03163 90 -210.06798 360 -214.02644 80 -215.10693 70 -224.08372 130 -225.09155 540 -226.09486 80 -229.05009 460 -230.05344 60 -237.05519 90 -241.05029 330 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 645.34912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H54O13 -Ontology: Diterpene glycosides -INCHIKEY: QIOMMMCQFIBVKA-PPQBIMEKSA-N -SMILES: OCC1OC(OCC=C(C)CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 252.7631535 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01241 1000 -71.01244 660 -73.0281 100 -83.01245 50 -85.02809 150 -89.02302 690 -101.02305 620 -113.02311 350 -119.03366 300 -161.0444 100 -645.34961 80 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 645.34912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H54O13 -Ontology: Diterpene glycosides -INCHIKEY: QIOMMMCQFIBVKA-PPQBIMEKSA-N -SMILES: OCC1OC(OCC=C(C)CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 252.7631535 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 1000 -71.01244 550 -73.0281 90 -83.01247 60 -85.0281 180 -89.02302 290 -95.01247 50 -101.02306 300 -113.0231 190 -119.03363 60 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 645.34912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H54O13 -Ontology: Diterpene glycosides -INCHIKEY: QIOMMMCQFIBVKA-PPQBIMEKSA-N -SMILES: OCC1OC(OCC=C(C)CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 252.7631535 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -55.01753 80 -59.01241 1000 -71.01244 440 -73.02811 50 -85.02809 180 -101.02305 70 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: PWAOOJDMFUQOKB-DQASNDRCSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: 256.3793267 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -71.01242 1000 -73.02808 300 -83.01245 90 -85.02813 390 -87.00736 70 -89.02304 660 -95.01251 80 -99.00745 90 -101.02306 940 -103.03875 70 -113.02308 660 -115.03877 70 -119.03369 240 -131.03366 80 -143.03378 130 -159.02872 70 -161.04448 220 -475.37897 490 -476.38248 130 -619.42133 60 -637.43195 120 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: PWAOOJDMFUQOKB-DQASNDRCSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: 256.3793267 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01242 1000 -73.02808 280 -83.01246 120 -85.02814 550 -87.00739 90 -89.02304 320 -95.01249 110 -99.00744 70 -101.02306 540 -113.02306 410 -115.03878 50 -119.03365 50 -391.285 110 -475.37894 200 -476.38208 60 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 945.5427856445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O18 -Ontology: Triterpene saponins -INCHIKEY: PWAOOJDMFUQOKB-DQASNDRCSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(OC5OC(CO)C(O)C(O)C5O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C26)C(OC7OC(C)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: 256.3793267 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01242 1000 -73.02808 210 -83.01246 100 -85.02814 610 -87.00734 140 -95.01249 90 -101.02306 140 -113.02303 80 -391.28519 90 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -97.02814 90 -125.02309 180 -137.02312 180 -187.07558 70 -189.05489 90 -205.08632 60 -229.08643 170 -273.0766 1000 -274.07999 150 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -81.03317 90 -83.01243 60 -93.03326 150 -95.04889 170 -97.02814 800 -123.04387 220 -125.02313 510 -133.02824 190 -135.0439 130 -137.02313 740 -138.03113 70 -139.03877 240 -147.04388 80 -166.02612 150 -179.034 70 -186.06772 80 -187.07564 380 -189.05486 440 -205.08629 490 -206.08969 50 -213.88225 50 -229.08658 420 -231.06573 120 -255.06604 130 -273.07663 1000 -274.0799 160 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03317 80 -69.03313 100 -81.0332 90 -83.01245 160 -93.03318 250 -95.04884 160 -97.02813 1000 -107.04889 80 -109.02819 130 -119.04884 80 -123.04388 180 -125.02317 190 -133.02827 100 -134.0361 140 -135.04393 190 -137.02318 470 -138.03123 100 -139.03885 50 -147.04393 90 -161.05963 80 -186.06773 50 -187.07567 130 -189.05472 140 -205.08624 120 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl acetate -PRECURSORMZ: 367.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O8 -Ontology: Butenolides -INCHIKEY: OPAWQGXUUDQIPB-SFNIKPSXSA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C)C2=C1COC)C -RETENTIONTIME: -CCS: 191.8458962 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03314 70 -59.01241 1000 -150.03102 100 -161.05966 80 -165.0546 120 -187.11188 50 -189.09119 60 -231.10207 210 -257.0817 90 -275.09235 130 -293.10297 720 -294.10626 120 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl acetate -PRECURSORMZ: 367.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O8 -Ontology: Butenolides -INCHIKEY: OPAWQGXUUDQIPB-SFNIKPSXSA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C)C2=C1COC)C -RETENTIONTIME: -CCS: 191.8458962 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03315 130 -59.01241 1000 -135.04382 60 -150.03099 170 -161.05966 170 -165.05464 50 -173.05977 60 -177.0547 70 -189.09129 60 -213.09138 70 -231.10207 150 -257.08157 80 -275.09219 60 -293.10297 280 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl acetate -PRECURSORMZ: 367.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O8 -Ontology: Butenolides -INCHIKEY: OPAWQGXUUDQIPB-SFNIKPSXSA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C)C2=C1COC)C -RETENTIONTIME: -CCS: 191.8458962 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03314 170 -59.01241 1000 -133.06458 90 -135.04391 90 -150.03107 110 -161.05971 180 -171.08058 60 -173.05974 70 - -NAME: [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] hexanoate -PRECURSORMZ: 423.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O11 -Ontology: Saccharolipids -INCHIKEY: BGLMHEUNVVQFLX-LSTSTJKNSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(O)C(OC(=O)CCCCC)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 260 -115.07511 1000 -116.07844 60 - -NAME: [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] hexanoate -PRECURSORMZ: 423.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O11 -Ontology: Saccharolipids -INCHIKEY: BGLMHEUNVVQFLX-LSTSTJKNSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(O)C(OC(=O)CCCCC)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 250 -115.07515 1000 -116.07851 60 - -NAME: [(2R,3R,4S,5S,6R)-2-(acetyloxymethyl)-3,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] hexanoate -PRECURSORMZ: 423.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O11 -Ontology: Saccharolipids -INCHIKEY: BGLMHEUNVVQFLX-LSTSTJKNSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(O)C(OC(=O)CCCCC)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 470 -115.07514 1000 -116.07848 60 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3909912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: Saccharolipids -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 590 -115.07513 1000 -116.0785 60 -223.20624 60 -243.19618 560 -244.19966 70 -267.19647 80 -285.20691 180 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3909912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: Saccharolipids -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 670 -61.98695 60 -115.07513 1000 -116.07849 60 -223.20612 140 -243.19623 510 -244.19962 70 -267.19656 100 -285.207 70 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3909912109375 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: Saccharolipids -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01243 1000 -61.98696 120 -115.07514 810 -223.20627 90 -243.19608 110 - -NAME: (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1?,??.1??,??]triacontane-3,12,21-trione -PRECURSORMZ: 579.3538208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O9 -Ontology: Macrolides and analogues -INCHIKEY: MXZXIBZNZUOHER-VHWZNAHMSA-N -SMILES: O=C1OC(C)CC2OC(CC2)C(C(=O)OC(CC)CC3OC(CC3)C(C(=O)OC(CC)CC4OC(CC4)C1C)C)C -RETENTIONTIME: -CCS: 242.9930442 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01242 380 -61.98694 1000 -68.99432 550 -78.9845 100 -83.04881 60 -89.02298 80 -89.04141 160 -94.97946 150 -96.95878 190 -99.92441 180 -100.93225 120 -112.98428 800 -115.91938 590 -116.91962 60 -116.92719 110 -121.02826 120 -130.94292 280 -173.96146 70 -188.94827 100 -212.88687 50 -225.00697 70 -255.23276 400 -256.23621 70 -257.98361 70 -283.2641 310 -284.26752 90 -301.21713 80 -311.1684 90 -325.1842 120 -339.19974 120 -358.99261 80 -490.99887 140 - -NAME: (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1?,??.1??,??]triacontane-3,12,21-trione -PRECURSORMZ: 579.3538208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O9 -Ontology: Macrolides and analogues -INCHIKEY: MXZXIBZNZUOHER-VHWZNAHMSA-N -SMILES: O=C1OC(C)CC2OC(CC2)C(C(=O)OC(CC)CC3OC(CC3)C(C(=O)OC(CC)CC4OC(CC4)C1C)C)C -RETENTIONTIME: -CCS: 242.9930442 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01242 540 -61.98693 1000 -68.99432 870 -78.98455 70 -79.95592 70 -83.0488 60 -89.02304 80 -89.04143 140 -94.97946 130 -96.95871 210 -99.9244 310 -100.93227 130 -112.98428 510 -115.91937 780 -116.91956 90 -116.92724 110 -121.02821 80 -130.94296 110 -188.94829 70 -212.88693 90 -212.89523 80 -255.23277 280 -283.26419 200 -311.16827 50 -325.1839 90 -339.19974 90 -342.9613 70 -490.99896 70 - -NAME: (1S,2S,5R,7R,10S,11S,14R,16R,19S,20S,23R,25R)-5,14-diethyl-2,11,20,23-tetramethyl-4,13,22,28,29,30-hexaoxatetracyclo[23.2.1.1?,??.1??,??]triacontane-3,12,21-trione -PRECURSORMZ: 579.3538208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O9 -Ontology: Macrolides and analogues -INCHIKEY: MXZXIBZNZUOHER-VHWZNAHMSA-N -SMILES: O=C1OC(C)CC2OC(CC2)C(C(=O)OC(CC)CC3OC(CC3)C(C(=O)OC(CC)CC4OC(CC4)C1C)C)C -RETENTIONTIME: -CCS: 242.9930442 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01242 550 -61.98694 1000 -63.96105 80 -68.99432 870 -79.95596 150 -89.02303 50 -89.04144 90 -94.97942 120 -96.95875 220 -99.92442 560 -100.9323 90 -112.98434 110 -115.91937 730 -116.91965 70 -116.9272 100 -183.01111 200 -208.97591 50 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Meta,meta-bridged biphenyls -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.12863 70 -327.12326 1000 -328.1268 190 -342.14673 320 -343.15027 70 -357.17029 120 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Meta,meta-bridged biphenyls -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -227.1436 300 -283.13367 120 -299.12854 330 -300.13184 60 -327.1236 1000 -328.12704 190 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: Meta,meta-bridged biphenyls -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016824; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.04883 60 -85.06451 90 -183.08057 80 -211.07591 110 -227.1436 1000 -228.147 150 -255.13885 210 -271.134 120 -283.13382 100 -299.12851 260 -327.12363 120 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Chromones -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016837; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -67.01752 430 -97.02811 90 -153.05458 70 -175.03906 80 -190.02623 520 -190.06279 50 -200.04706 80 -203.03419 320 -205.04984 1000 -205.08607 70 -206.05318 120 -218.0578 220 -233.08134 870 -234.08473 120 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Chromones -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -67.01751 550 -97.02813 180 -175.03908 190 -189.05492 70 -190.02621 1000 -191.02921 90 -200.04713 80 -203.03418 620 -204.03751 70 -205.04987 420 -217.04996 70 -218.05788 120 -233.0813 180 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: Chromones -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -67.01752 510 -97.02811 160 -117.03324 60 -131.0489 60 -135.04391 60 -138.03094 60 -147.00758 210 -149.02322 70 -159.04411 140 -160.01552 120 -161.02347 240 -175.03911 370 -189.01851 90 -189.0549 90 -190.02625 1000 -191.02942 80 -199.03925 50 -202.02635 60 -203.03421 780 -204.03755 90 -217.04997 120 - -NAME: 11-(3,5-disulfooxyphenyl)undecan-4-yl 3,5-dihydroxy-2-undecylbenzoate -PRECURSORMZ: 729.2984008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O12S2 -Ontology: m-Hydroxybenzoic acid esters -INCHIKEY: OXMSLZKWSBMQES-UHFFFAOYSA-N -SMILES: O=C(OC(CCC)CCCCCCCC=1C=C(OS(=O)(=O)O)C=C(OS(=O)(=O)O)C1)C=2C=C(O)C=C(O)C2CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -79.95596 250 -80.96379 60 -93.0002 150 -94.97946 170 -96.95876 260 -110.97443 620 -112.97024 100 -156.96231 50 -158.92387 50 -279.19623 60 -289.18082 460 -290.18423 90 -294.18372 70 -307.19147 160 -341.14267 210 -357.17407 70 -359.15335 1000 -360.15674 160 -369.13736 70 - -NAME: 11-(3,5-disulfooxyphenyl)undecan-4-yl 3,5-dihydroxy-2-undecylbenzoate -PRECURSORMZ: 729.2984008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O12S2 -Ontology: m-Hydroxybenzoic acid esters -INCHIKEY: OXMSLZKWSBMQES-UHFFFAOYSA-N -SMILES: O=C(OC(CCC)CCCCCCCC=1C=C(OS(=O)(=O)O)C=C(OS(=O)(=O)O)C1)C=2C=C(O)C=C(O)C2CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -79.95596 650 -80.96378 140 -93.0002 270 -94.97946 310 -96.95876 460 -110.97444 1000 -112.97024 150 -245.19081 60 -261.18588 210 -263.20169 140 -279.19629 590 -280.19983 100 -289.18082 740 -290.18417 140 -294.1835 80 -295.18994 50 -307.19153 120 -341.14273 150 -357.17404 70 -359.15335 720 -360.15671 120 - -NAME: 11-(3,5-disulfooxyphenyl)undecan-4-yl 3,5-dihydroxy-2-undecylbenzoate -PRECURSORMZ: 729.2984008789062 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O12S2 -Ontology: m-Hydroxybenzoic acid esters -INCHIKEY: OXMSLZKWSBMQES-UHFFFAOYSA-N -SMILES: O=C(OC(CCC)CCCCCCCC=1C=C(OS(=O)(=O)O)C=C(OS(=O)(=O)O)C1)C=2C=C(O)C=C(O)C2CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.02262 80 -79.95597 1000 -80.9638 150 -81.95178 60 -91.01753 200 -93.0002 190 -94.97947 270 -96.95876 430 -110.97443 750 -112.97027 110 -122.03605 60 -245.1909 70 -261.18588 160 -279.19632 490 -280.19992 70 -289.18079 70 - -NAME: 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 3'-prenylated flavanones -INCHIKEY: LNFRDRVVARCALE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1 -RETENTIONTIME: -CCS: 229.6610787 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -87.04375 60 -151.00256 90 -152.01054 50 -164.01048 300 -352.1312 130 -367.15454 1000 -368.15802 230 -455.20697 440 -456.21045 130 - -NAME: 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 3'-prenylated flavanones -INCHIKEY: LNFRDRVVARCALE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1 -RETENTIONTIME: -CCS: 229.6610787 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -96.95874 50 -107.01256 80 -108.02036 50 -136.01532 220 -151.00246 260 -152.01054 180 -164.01038 1000 -165.01361 60 -196.00049 60 -309.07651 140 -352.13123 120 -367.15469 430 -368.15808 110 - -NAME: 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 3'-prenylated flavanones -INCHIKEY: LNFRDRVVARCALE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1 -RETENTIONTIME: -CCS: 229.6610787 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.02261 150 -65.00188 260 -80.02535 200 -83.01245 140 -96.95876 120 -107.01251 370 -108.02033 1000 -109.02364 50 -110.97444 60 -124.0153 190 -136.01537 780 -151.00252 310 -152.01068 120 -164.01048 490 -165.01883 130 -177.01833 60 -201.12776 120 -229.12302 50 -309.07681 90 - -NAME: hypericin -PRECURSORMZ: 503.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H16O8 -Ontology: Benzopyrenes -INCHIKEY: BTXNYTINYBABQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C -RETENTIONTIME: -CCS: 210.8810771 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -503.07703 1000 -504.08078 310 - -NAME: hypericin -PRECURSORMZ: 503.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H16O8 -Ontology: Benzopyrenes -INCHIKEY: BTXNYTINYBABQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C -RETENTIONTIME: -CCS: 210.8810771 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -459.08746 60 -503.07709 1000 -504.08078 300 - -NAME: hypericin -PRECURSORMZ: 503.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C30H16O8 -Ontology: Benzopyrenes -INCHIKEY: BTXNYTINYBABQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C -RETENTIONTIME: -CCS: 210.8810771 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -361.08673 170 -389.08072 50 -405.07642 1000 -406.07968 250 -413.08145 100 -419.09192 110 -431.09183 330 -432.09515 90 -433.07098 420 -434.07498 150 -443.05548 110 -444.06198 110 -458.07959 130 -459.08636 160 -461.06604 70 -487.04507 180 -503.07733 160 - -NAME: [(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: SKCDPGIEMVQDCR-VBMXKYFYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)C)C1OC)C -RETENTIONTIME: -CCS: 195.1699198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 50 -87.04377 300 -94.97945 190 -96.95876 120 -101.05945 1000 -102.0628 120 -103.0387 60 -169.10118 120 -187.11189 240 -188.11533 70 - -NAME: [(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: SKCDPGIEMVQDCR-VBMXKYFYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)C)C1OC)C -RETENTIONTIME: -CCS: 195.1699198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 60 -87.04376 320 -94.97945 210 -96.95876 130 -101.05946 1000 -102.0628 130 -169.10115 70 -170.88933 60 -187.11192 100 - -NAME: [(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-methoxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: SKCDPGIEMVQDCR-VBMXKYFYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)C)C1OC)C -RETENTIONTIME: -CCS: 195.1699198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 100 -79.95596 200 -80.96378 60 -87.04376 390 -94.97945 340 -96.95876 280 -99.92441 90 -101.05946 1000 -102.06281 140 -110.97448 70 -115.9194 70 -170.88933 100 -171.08051 50 - -NAME: (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: TUMLDZXQVLUMQL-DJABAAGCSA-N -SMILES: O=C(O)C1(CCC2=COC=C2)C(C)CCC3(C(=CCCC31)C)C -RETENTIONTIME: -CCS: 178.3806583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.2067 180 -315.19644 1000 -316.19943 210 - -NAME: (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: TUMLDZXQVLUMQL-DJABAAGCSA-N -SMILES: O=C(O)C1(CCC2=COC=C2)C(C)CCC3(C(=CCCC31)C)C -RETENTIONTIME: -CCS: 178.3806583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -215.037 60 -215.04448 130 -271.20654 1000 -272.20978 160 -315.19623 850 -316.20007 160 - -NAME: (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,4a,5-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: TUMLDZXQVLUMQL-DJABAAGCSA-N -SMILES: O=C(O)C1(CCC2=COC=C2)C(C)CCC3(C(=CCCC31)C)C -RETENTIONTIME: -CCS: 178.3806583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 180 -50.04872 130 -51.1998 100 -51.33935 100 -51.8311 130 -52.17073 130 -53.66239 80 -54.06352 80 -54.61388 140 -54.75621 140 -54.79993 130 -55.02796 120 -55.12331 130 -55.57754 140 -55.69574 120 -56.97967 170 -57.17754 170 -57.48939 110 -57.64031 90 -57.71478 130 -58.74573 140 -58.84696 140 -60.13978 110 -60.48612 130 -60.59731 110 -60.60895 150 -60.84549 140 -60.87094 140 -61.03155 130 -61.14183 130 -61.52142 130 -61.99916 120 -62.03511 100 -62.7486 140 -63.47378 110 -63.70172 100 -65.79156 130 -66.13559 140 -66.69892 170 -67.37346 110 -69.64616 90 -70.65423 120 -70.85503 120 -71.13421 110 -72.53513 130 -72.65862 120 -72.84982 110 -72.99353 140 -74.13721 120 -75.03841 120 -75.7646 130 -76.86305 130 -78.32198 120 -78.44507 140 -79.20305 140 -79.82935 130 -80.30626 140 -80.3481 140 -80.89519 150 -81.53768 130 -81.59032 140 -81.60101 140 -82.864 110 -82.9435 130 -82.98401 160 -84.59518 180 -84.62072 120 -84.94486 130 -85.00315 150 -87.36903 120 -90.70741 150 -92.62682 110 -94.12614 130 -97.55783 130 -97.95358 160 -98.19787 130 -101.32376 140 -102.37493 120 -105.66196 120 -106.40282 150 -106.89299 120 -108.07661 170 -108.43237 130 -109.6133 150 -110.94241 130 -111.48684 150 -112.05231 150 -113.84119 120 -116.21113 140 -117.5092 150 -120.45602 130 -121.79817 140 -122.03008 90 -122.08354 120 -122.40881 90 -123.6174 120 -125.46711 130 -126.12309 140 -126.60206 140 -127.09122 180 -127.48181 140 -127.84851 110 -128.43033 90 -129.1048 150 -130.19939 140 -134.76767 150 -135.59641 120 -136.40094 140 -136.60748 200 -137.27208 160 -137.65651 90 -138.39369 110 -138.4735 150 -140.19075 130 -143.10364 120 -147.23238 110 -149.44148 160 -151.79817 140 -151.9388 130 -153.47437 80 -154.23569 130 -159.71368 120 -162.70262 150 -164.84245 100 -167.70868 110 -169.30212 170 -169.65411 120 -172.67838 130 -173.28233 130 -173.42247 140 -176.54349 160 -182.33264 160 -184.19075 120 -186.24193 150 -190.83968 140 -195.74689 160 -210.15382 100 -211.37898 90 -212.35503 160 -214.11955 160 -214.90335 150 -215.85735 140 -217.53911 150 -219.67944 680 -219.68712 1000 -221.56961 150 -224.05574 130 -225.37941 170 -225.616 130 -225.91844 150 -228.42384 130 -234.18533 140 -234.38013 150 -236.42514 130 -244.10394 140 -245.05829 150 -246.42787 160 -247.01079 160 -249.85306 130 -252.93686 140 -262.53305 130 -262.91922 130 -264.50058 160 -265.82239 150 -267.48682 120 -269.0351 110 -271.20636 640 -272.21112 130 -273.54202 130 -289.26776 150 -290.81378 120 -291.74014 110 -292.54205 150 -292.75375 140 -298.74118 90 -304.27509 130 -307.14185 130 -310.83939 130 -324.16858 150 -329.53345 140 -338.41687 140 - -NAME: 2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: OJPOTPLCXUWMGI-KNFYJXGCSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(O)C(O)C2O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 1000 -71.01244 240 -73.02811 220 -85.02809 110 -89.02301 300 -94.97944 80 -96.95875 630 -101.02303 450 -103.0387 230 -110.97444 80 -115.03875 110 -119.03371 140 -131.03374 100 -143.03375 130 -145.04939 50 -163.0601 190 -205.07101 90 -216.9088 170 - -NAME: 2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: OJPOTPLCXUWMGI-KNFYJXGCSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(O)C(O)C2O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 1000 -71.01243 210 -73.02809 200 -85.02809 110 -87.00732 60 -89.02302 140 -94.97943 70 -96.95874 670 -101.02303 180 -103.03876 60 -110.97441 60 -115.03874 80 -131.03371 70 -213.53716 50 - -NAME: 2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(4-hydroxyphenyl)acetonitrile -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: OJPOTPLCXUWMGI-KNFYJXGCSA-N -SMILES: N#CC(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(O)C(O)C2O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016929; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 1000 -71.01242 220 -73.02809 200 -79.95593 100 -85.02808 140 -87.00737 100 -94.97941 60 -96.95875 890 -110.97436 60 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O18 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LSMKTLJKBSXMMR-YQBWYNSVSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=C(O)C5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 282.0579698 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -178.99753 50 -300.02719 1000 -301.03256 210 -609.14648 70 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O18 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LSMKTLJKBSXMMR-YQBWYNSVSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=C(O)C5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 282.0579698 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.00238 80 -178.99762 50 -255.0294 180 -271.02463 370 -272.02942 70 -300.02719 1000 -301.03156 180 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.182861328125 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O18 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LSMKTLJKBSXMMR-YQBWYNSVSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=C(O)C5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 282.0579698 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.0125 50 -151.00246 90 -227.03436 80 -243.02943 270 -255.02954 430 -271.02457 1000 -272.02798 130 -300.02707 70 - -NAME: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid -PRECURSORMZ: 261.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O6 -Ontology: Medium-chain fatty acids -INCHIKEY: BQRISQXLSXCXSC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)OCC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.09592 800 -126.09924 60 -187.09657 1000 -188.10007 90 - -NAME: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid -PRECURSORMZ: 261.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O6 -Ontology: Medium-chain fatty acids -INCHIKEY: BQRISQXLSXCXSC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)OCC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.06449 70 -125.09585 1000 -126.0992 80 -187.09673 430 - -NAME: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid -PRECURSORMZ: 261.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O6 -Ontology: Medium-chain fatty acids -INCHIKEY: BQRISQXLSXCXSC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)OCC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03315 110 -59.01242 60 -97.06451 320 -123.08026 180 -125.09591 1000 -126.09924 80 -187.09659 50 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1205.5960693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O26 -Ontology: Steroidal glycosides -INCHIKEY: LNHNOBYJWYNHSB-YSURURNPSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -85.02808 260 -87.00735 110 -89.02299 470 -95.01243 80 -97.02809 100 -99.00735 100 -99.04375 250 -101.023 1000 -111.00742 50 -113.02306 550 -119.03366 230 -125.02313 300 -131.03371 130 -143.03371 160 -159.02872 60 -161.04437 360 -179.05507 110 -203.05522 60 -221.06592 200 -245.06616 130 -263.07687 50 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1205.5960693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O26 -Ontology: Steroidal glycosides -INCHIKEY: LNHNOBYJWYNHSB-YSURURNPSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -85.02807 600 -87.00733 180 -89.02299 310 -95.01246 160 -97.02811 170 -99.00737 180 -99.04374 250 -101.02301 1000 -111.00741 100 -113.02306 620 -119.03365 100 -125.02311 320 -131.03368 110 -143.03371 80 -161.04443 180 -221.06599 70 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1205.5960693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C58H94O26 -Ontology: Steroidal glycosides -INCHIKEY: LNHNOBYJWYNHSB-YSURURNPSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -85.02807 1000 -87.00734 310 -95.01239 230 -97.02807 270 -99.00732 200 -99.04369 170 -101.02302 470 -111.00735 100 -113.02303 260 -125.0231 210 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF016987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04016 1000 -286.04355 140 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF016988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -133.0282 90 -135.04387 130 -285.04019 1000 -286.04352 140 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF016989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -95.01249 70 -107.01246 60 -117.03319 50 -121.02809 60 -123.00745 180 -133.02815 1000 -134.03136 70 -135.04388 770 -136.0472 50 -149.02332 130 -151.00247 110 -176.01054 60 -201.05481 70 -211.03926 100 -227.0341 50 -229.04999 60 -239.03455 70 -285.04007 180 - -NAME: (5S)-5-hydroxy-1,7-diphenylheptan-3-one -PRECURSORMZ: 281.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O2 -Ontology: Linear diarylheptanoids -INCHIKEY: CCNKTMMNRPJQHV-SFHVURJKSA-N -SMILES: O=C(CCC=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 186.9208257 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -173.09604 60 -268.03751 120 -281.24823 480 -282.25171 90 -283.26389 1000 - -NAME: (5S)-5-hydroxy-1,7-diphenylheptan-3-one -PRECURSORMZ: 281.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O2 -Ontology: Linear diarylheptanoids -INCHIKEY: CCNKTMMNRPJQHV-SFHVURJKSA-N -SMILES: O=C(CCC=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 186.9208257 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -81.95176 50 -96.95873 60 -173.09612 90 -211.03943 180 -239.03458 220 -268.03741 130 -281.2482 400 -282.25162 70 -283.26382 1000 - -NAME: (5S)-5-hydroxy-1,7-diphenylheptan-3-one -PRECURSORMZ: 281.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O2 -Ontology: Linear diarylheptanoids -INCHIKEY: CCNKTMMNRPJQHV-SFHVURJKSA-N -SMILES: O=C(CCC=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 186.9208257 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98694 50 -79.95596 100 -81.95175 230 -96.95873 260 -211.03941 1000 -239.03462 580 - -NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: TUUBGLDJKKCMRH-NNNVMGKSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 258.0235107 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -252.0425 150 -267.06607 1000 -268.06949 150 - -NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: TUUBGLDJKKCMRH-NNNVMGKSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 258.0235107 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -252.0425 1000 -253.0459 140 -267.0661 940 -268.06952 140 - -NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 561.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: TUUBGLDJKKCMRH-NNNVMGKSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 258.0235107 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -132.0204 120 -195.04427 80 -208.05223 60 -223.03952 260 -224.04723 90 -251.03461 190 -252.0425 1000 -253.0459 140 - -NAME: methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate -PRECURSORMZ: 417.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O6 -Ontology: Fatty acid esters -INCHIKEY: QIDMCIFFMHMTBT-YKBPFZMUSA-N -SMILES: O=C(OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01241 1000 -94.97943 70 -96.95874 150 - -NAME: methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate -PRECURSORMZ: 417.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O6 -Ontology: Fatty acid esters -INCHIKEY: QIDMCIFFMHMTBT-YKBPFZMUSA-N -SMILES: O=C(OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 1000 -94.97942 70 -96.95872 160 - -NAME: methyl (4R,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylate -PRECURSORMZ: 417.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O6 -Ontology: Fatty acid esters -INCHIKEY: QIDMCIFFMHMTBT-YKBPFZMUSA-N -SMILES: O=C(OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 1000 -94.97942 90 -96.95874 230 - -NAME: (7E,13E)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Macrolides and analogues -INCHIKEY: MJMMUATWVTYSFD-YDFGWWAZSA-N -SMILES: O=C1OC(C)CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=C1 -RETENTIONTIME: -CCS: 185.2315987 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.03314 250 -83.04883 340 -85.02808 430 -101.02301 360 -123.08024 160 -127.03877 1000 -128.0421 60 -145.04936 110 -167.07019 60 -339.19965 110 - -NAME: (7E,13E)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Macrolides and analogues -INCHIKEY: MJMMUATWVTYSFD-YDFGWWAZSA-N -SMILES: O=C1OC(C)CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=C1 -RETENTIONTIME: -CCS: 185.2315987 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03314 730 -71.04879 60 -81.03313 60 -83.01244 70 -83.04881 810 -85.02808 630 -101.02302 380 -111.04375 50 -123.08023 160 -127.03875 1000 -128.04205 60 -145.04935 120 -183.01118 60 -339.1994 130 -340.20258 60 - -NAME: (7E,13E)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione -PRECURSORMZ: 341.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O8 -Ontology: Macrolides and analogues -INCHIKEY: MJMMUATWVTYSFD-YDFGWWAZSA-N -SMILES: O=C1OC(C)CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=C1 -RETENTIONTIME: -CCS: 185.2315987 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03315 1000 -81.03318 100 -83.01245 50 -83.04883 640 -85.02809 400 -101.02301 100 -127.03876 150 -183.01108 260 - -NAME: Indigo Carmine -PRECURSORMZ: 261.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H10N2O2 -Ontology: Indolines -INCHIKEY: COHYTHOBJLSHDF-BUHFOSPRSA-N -SMILES: O=C1C=2C=CC=CC2NC1=C3NC=4C=CC=CC4C3=O -RETENTIONTIME: -CCS: 171.6192158 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 200 -118.94068 450 -160.84094 100 -179.88158 210 -217.07634 340 -218.08006 50 -260.87289 1000 -261.06677 440 -262.0705 70 -262.86774 50 - -NAME: Indigo Carmine -PRECURSORMZ: 261.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H10N2O2 -Ontology: Indolines -INCHIKEY: COHYTHOBJLSHDF-BUHFOSPRSA-N -SMILES: O=C1C=2C=CC=CC2NC1=C3NC=4C=CC=CC4C3=O -RETENTIONTIME: -CCS: 171.6192158 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 190 -118.9407 1000 -160.84091 80 -179.88155 200 -217.07646 390 -218.08 60 -260.87302 430 -261.06677 250 - -NAME: Indigo Carmine -PRECURSORMZ: 261.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C16H10N2O2 -Ontology: Indolines -INCHIKEY: COHYTHOBJLSHDF-BUHFOSPRSA-N -SMILES: O=C1C=2C=CC=CC2NC1=C3NC=4C=CC=CC4C3=O -RETENTIONTIME: -CCS: 171.6192158 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 110 -99.92438 70 -118.94068 1000 -156.03177 80 -179.88161 90 -217.07631 240 - -NAME: (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid -PRECURSORMZ: 523.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O9 -Ontology: Very long-chain fatty acids -INCHIKEY: YKAQENKKQWMYFZ-SLELSECNSA-N -SMILES: O=C(O)C(O)C(O)C=CCC(O)C=CC(C)C(O)C(=CC(C)C(O)C(=CC(C(=O)O)CC(=CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03315 200 -72.99167 120 -75.00733 1000 -83.04881 90 -135.08023 50 - -NAME: (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid -PRECURSORMZ: 523.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O9 -Ontology: Very long-chain fatty acids -INCHIKEY: YKAQENKKQWMYFZ-SLELSECNSA-N -SMILES: O=C(O)C(O)C(O)C=CCC(O)C=CC(C)C(O)C(=CC(C)C(O)C(=CC(C(=O)O)CC(=CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03315 210 -72.99168 180 -75.00733 1000 -83.04881 100 - -NAME: (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid -PRECURSORMZ: 523.291259765625 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O9 -Ontology: Very long-chain fatty acids -INCHIKEY: YKAQENKKQWMYFZ-SLELSECNSA-N -SMILES: O=C(O)C(O)C(O)C=CCC(O)C=CC(C)C(O)C(=CC(C)C(O)C(=CC(C(=O)O)CC(=CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -69.03315 280 -72.99167 220 -75.00734 1000 -79.95589 100 -83.04881 110 -94.9794 70 -96.95872 80 -110.97435 70 - -NAME: 8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadec-13(18)-ene-3,17-dione -PRECURSORMZ: 375.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O6 -Ontology: Naphthopyrans -INCHIKEY: OYBHLUBLZHVTKK-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C(=O)C5OC5C4(C)C)(C)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01241 80 -71.0488 70 -72.99167 80 -79.95592 80 -80.96375 60 -83.04883 230 -85.06448 90 -87.04372 120 -94.97942 570 -95.04885 60 -96.95871 940 -110.95661 150 -110.97437 270 -111.04379 110 -127.03875 480 -128.04207 50 -141.0545 60 -153.05452 50 -191.1068 160 -217.12262 360 -218.12598 50 -220.88235 120 -235.1335 70 -254.13094 60 -254.85597 160 -263.12866 80 -276.82077 140 -277.82306 50 -289.18076 90 -313.18079 70 -331.19153 100 -373.16537 1000 -374.16849 1000 -375.18085 420 -376.18484 90 - -NAME: 8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadec-13(18)-ene-3,17-dione -PRECURSORMZ: 375.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O6 -Ontology: Naphthopyrans -INCHIKEY: OYBHLUBLZHVTKK-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C(=O)C5OC5C4(C)C)(C)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01241 80 -71.04877 120 -72.99168 110 -78.98449 60 -79.95591 160 -80.96373 70 -83.01241 80 -83.04881 300 -85.06448 140 -87.04372 90 -94.97941 550 -95.04886 70 -96.95871 1000 -109.06449 60 -110.95658 210 -110.97438 270 -111.04379 100 -121.06458 80 -127.03876 750 -128.0421 100 -135.08032 70 -153.0545 80 -161.05972 60 -168.90996 60 -173.09601 70 -175.07535 60 -175.8835 60 -191.10683 100 -199.11208 50 -202.09908 60 -217.1227 260 -254.85617 190 -263.12872 70 -276.82089 140 -373.16547 250 -374.16861 260 -375.18115 120 - -NAME: 8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadec-13(18)-ene-3,17-dione -PRECURSORMZ: 375.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O6 -Ontology: Naphthopyrans -INCHIKEY: OYBHLUBLZHVTKK-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C(=O)C5OC5C4(C)C)(C)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01241 60 -67.01749 70 -71.0488 80 -78.9845 70 -79.95592 350 -80.96377 80 -83.01242 190 -83.04883 180 -85.06448 90 -94.97942 500 -95.04884 50 -96.9587 1000 -99.92439 80 -110.95662 210 -110.97438 220 -121.06456 110 -126.87296 100 -127.03875 420 -128.04213 70 -135.08029 60 -153.05452 60 -168.90999 60 -175.88351 70 -187.07544 60 -254.85591 170 -276.82086 70 - -NAME: 9-Methoxy-2,2-dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one -PRECURSORMZ: 256.097900390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H15NO3 -Ontology: Pyranoquinolines -INCHIKEY: IXRKDGGGFFCRIR-UHFFFAOYSA-N -SMILES: OC1=NC=2C=CC(OC)=CC2C=3OC(C=CC13)(C)C -RETENTIONTIME: -CCS: 170.7363883 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -241.0741 1000 -242.07762 150 -255.23274 650 -256.09769 290 -256.23611 110 - -NAME: 9-Methoxy-2,2-dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one -PRECURSORMZ: 256.097900390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H15NO3 -Ontology: Pyranoquinolines -INCHIKEY: IXRKDGGGFFCRIR-UHFFFAOYSA-N -SMILES: OC1=NC=2C=CC(OC)=CC2C=3OC(C=CC13)(C)C -RETENTIONTIME: -CCS: 170.7363883 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -198.06792 60 -240.06639 70 -241.07416 1000 -242.0777 140 -255.23286 260 -256.09784 50 - -NAME: 9-Methoxy-2,2-dimethyl-2,6-dihydro-pyrano[3,2-c]quinolin-5-one -PRECURSORMZ: 256.097900390625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H15NO3 -Ontology: Pyranoquinolines -INCHIKEY: IXRKDGGGFFCRIR-UHFFFAOYSA-N -SMILES: OC1=NC=2C=CC(OC)=CC2C=3OC(C=CC13)(C)C -RETENTIONTIME: -CCS: 170.7363883 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -106.02856 60 -107.03637 690 -118.0285 90 -133.01567 120 -134.02357 170 -162.01868 220 -170.07281 130 -185.08377 70 -196.07608 120 -197.05994 60 -198.05537 280 -198.06775 170 -200.03456 230 -212.07112 250 -213.07922 140 -223.0634 240 -224.07083 90 -226.05049 270 -240.06635 1000 -241.0742 680 -242.07748 100 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05569 1000 -300.0589 160 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03217 280 -299.05573 1000 -300.05914 150 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -163.0025 120 -175.03911 120 -188.04703 50 -200.0472 280 -201.0186 180 -211.0394 210 -212.04729 230 -214.02647 170 -216.04207 180 -227.03433 220 -228.0423 170 -239.03441 120 -240.04216 130 -241.01375 60 -242.0215 160 -255.02945 240 -256.03732 360 -257.04291 60 -266.0217 60 -267.02936 100 -283.02451 730 -284.03217 1000 -285.03558 140 -299.05566 200 - -NAME: (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide -PRECURSORMZ: 379.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24N2O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PYVBFDCHJDMSMM-MFUUIURDSA-N -SMILES: OC(=NCCCCN=C(O)C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 203.1521833 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04891 1000 -120.0522 80 -216.10233 70 -259.10852 470 -260.11191 60 - -NAME: (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide -PRECURSORMZ: 379.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24N2O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PYVBFDCHJDMSMM-MFUUIURDSA-N -SMILES: OC(=NCCCCN=C(O)C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 203.1521833 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.04886 1000 -120.05221 80 -216.10233 80 -259.10855 100 - -NAME: (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide -PRECURSORMZ: 379.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24N2O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PYVBFDCHJDMSMM-MFUUIURDSA-N -SMILES: OC(=NCCCCN=C(O)C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 203.1521833 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.0489 1000 -120.05222 80 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 563.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: FCYCVETXTGWXBR-CMUGPJGNSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.04889 190 -135.00742 430 -145.02818 280 -153.01811 110 -255.0658 1000 -256.06921 140 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 563.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: FCYCVETXTGWXBR-CMUGPJGNSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -91.01752 140 -117.03322 80 -119.0489 830 -120.05222 60 -135.00742 1000 -136.01076 60 -145.0282 510 -153.01808 270 -255.0659 410 -256.06918 60 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 563.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: FCYCVETXTGWXBR-CMUGPJGNSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01755 400 -117.03321 300 -119.04889 1000 -120.05221 70 -135.00743 270 -145.0282 240 -153.01813 70 - -NAME: Ovalitenin B -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Butyrophenones -INCHIKEY: AADNEQWIZKTMBL-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C2OC=CC2=C1OC)CC(OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 179.7710202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -89.04138 60 -309.17395 50 -311.09961 60 -311.16827 1000 -311.2952 50 - -NAME: Ovalitenin B -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Butyrophenones -INCHIKEY: AADNEQWIZKTMBL-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C2OC=CC2=C1OC)CC(OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 179.7710202 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -89.04138 130 -96.95871 130 -183.01117 190 -197.02692 80 -311.16809 1000 - -NAME: Ovalitenin B -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Butyrophenones -INCHIKEY: AADNEQWIZKTMBL-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C2OC=CC2=C1OC)CC(OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 179.7710202 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.95587 70 -89.04138 140 -96.95871 230 -115.91936 60 -149.00829 50 -183.01102 1000 -184.01891 70 -197.02684 510 -198.03476 70 -311.16849 130 - -NAME: 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol -PRECURSORMZ: 325.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O5 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: BAUXUWNOTMKKET-UHFFFAOYSA-N -SMILES: OC(C1=CC=C2OC(C=3C=CC=4OCOC4C3)=C(C2=C1)C)C(O)C -RETENTIONTIME: -CCS: 194.2371305 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.18387 1000 -326.18719 190 - -NAME: 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol -PRECURSORMZ: 325.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O5 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: BAUXUWNOTMKKET-UHFFFAOYSA-N -SMILES: OC(C1=CC=C2OC(C=3C=CC=4OCOC4C3)=C(C2=C1)C)C(O)C -RETENTIONTIME: -CCS: 194.2371305 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.011 140 -197.02679 140 -198.03514 60 -325.18387 1000 -326.18723 200 - -NAME: 1-[2-(1,3-benzodioxol-5-yl)-3-methyl-1-benzofuran-5-yl]propane-1,2-diol -PRECURSORMZ: 325.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O5 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: BAUXUWNOTMKKET-UHFFFAOYSA-N -SMILES: OC(C1=CC=C2OC(C=3C=CC=4OCOC4C3)=C(C2=C1)C)C(O)C -RETENTIONTIME: -CCS: 194.2371305 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01115 850 -184.01877 50 -197.0269 1000 -198.03416 100 -325.18359 110 - -NAME: 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Cyclohexenones -INCHIKEY: DPBOXKYWJVXMAW-UHFFFAOYSA-N -SMILES: O=C1C(=C2C=C(CO)C(CO)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -78.98448 70 -79.95593 130 -80.96375 1000 -110.95661 430 -112.93591 60 -170.88922 250 -175.90855 90 -176.90802 220 -178.91006 60 -184.00078 140 -186.95532 510 -248.07954 180 -248.58125 50 -248.86752 70 -250.14409 60 - -NAME: 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Cyclohexenones -INCHIKEY: DPBOXKYWJVXMAW-UHFFFAOYSA-N -SMILES: O=C1C(=C2C=C(CO)C(CO)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -78.98448 90 -79.95592 250 -80.96376 1000 -110.95662 280 -112.93593 60 -170.88922 300 -175.90857 80 -176.908 200 -178.91005 50 -184.00076 290 -184.50256 50 -186.95532 120 -250.1443 60 - -NAME: 6,7-bis(hydroxymethyl)-4,9a-dimethyl-2,7,8,9-tetrahydro-1H-benzo[7]annulen-3-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Cyclohexenones -INCHIKEY: DPBOXKYWJVXMAW-UHFFFAOYSA-N -SMILES: O=C1C(=C2C=C(CO)C(CO)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -63.96101 120 -78.98448 170 -79.95592 750 -80.96375 1000 -90.93211 60 -96.95872 90 -110.95661 120 -112.93593 50 -134.89334 60 -145.89781 100 -146.89722 250 -148.89934 60 -170.88924 410 -176.90799 120 -184.00079 220 - -NAME: (2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione -PRECURSORMZ: 394.1197204589844 -PRECURSORTYPE: [M-H]- -FORMULA: C24H17N3O3 -Ontology: Pyrimidodiazepines -INCHIKEY: TWDKBDSVUUKABK-GBXCKJPGSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C=4C=CC=CC4C(=O)N(C)C53OC5C=6C=CC=CC6 -RETENTIONTIME: -CCS: 206.2348847 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01241 1000 -61.98692 370 -74.02332 310 -89.02299 420 -96.95872 170 -99.92436 150 -100.93227 50 -104.03395 60 -115.91934 190 -116.92721 120 -121.02817 70 -130.94276 110 -171.94588 70 -174.99149 70 -188.85748 50 -188.94818 180 -191.03406 50 -217.00229 170 -230.86832 70 -232.97484 60 -248.05865 70 -250.08688 100 -260.91507 70 -283.26401 50 -302.24875 70 -309.10303 330 -310.10648 70 -311.16843 540 -311.29529 110 -312.17166 70 -315.12384 220 -315.15961 290 -348.25406 70 -366.26431 90 -395.1861 60 -395.24408 270 -395.38907 270 -396.13474 150 - -NAME: (2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione -PRECURSORMZ: 394.1197204589844 -PRECURSORTYPE: [M-H]- -FORMULA: C24H17N3O3 -Ontology: Pyrimidodiazepines -INCHIKEY: TWDKBDSVUUKABK-GBXCKJPGSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C=4C=CC=CC4C(=O)N(C)C53OC5C=6C=CC=CC6 -RETENTIONTIME: -CCS: 206.2348847 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01241 1000 -61.98691 330 -74.02331 240 -79.95597 60 -89.02299 320 -96.95872 340 -99.92437 210 -100.93228 50 -115.91936 200 -116.92716 100 -130.94258 90 -144.95813 60 -174.99141 70 -186.87805 50 -191.03412 90 -248.05872 80 -250.08699 60 -309.10303 270 -310.10632 60 -311.16852 390 -312.17166 60 -315.15982 140 -395.24402 90 -395.38925 80 - -NAME: (2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione -PRECURSORMZ: 394.1197204589844 -PRECURSORTYPE: [M-H]- -FORMULA: C24H17N3O3 -Ontology: Pyrimidodiazepines -INCHIKEY: TWDKBDSVUUKABK-GBXCKJPGSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C=4C=CC=CC4C(=O)N(C)C53OC5C=6C=CC=CC6 -RETENTIONTIME: -CCS: 206.2348847 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01241 1000 -61.98692 360 -74.02331 160 -78.95763 70 -79.95592 180 -80.96373 50 -89.02302 200 -96.95872 510 -99.9244 420 -100.93224 60 -115.91936 240 -116.92713 100 -130.94241 80 -183.01108 360 -191.03403 110 -197.02693 70 -203.03416 70 -248.05861 60 -309.10303 220 -311.16849 80 - -NAME: 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Phenanthrols -INCHIKEY: FDVOVSCQDWKKHH-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(O)C3=CC=C4C(=C13)C(O)CC(C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -263.10742 100 -279.10214 60 -281.1178 630 -282.1214 120 -291.10239 1000 -292.10562 200 -307.0972 150 -309.11285 180 - -NAME: 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Phenanthrols -INCHIKEY: FDVOVSCQDWKKHH-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(O)C3=CC=C4C(=C13)C(O)CC(C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -93.03326 80 -107.04888 140 -121.02818 70 -151.03894 50 -175.07535 130 -221.05997 80 -263.10751 280 -264.11115 50 -273.09183 160 -275.07123 100 -276.078 60 -279.10239 130 -281.11807 480 -282.12137 90 -291.10239 1000 -292.10593 210 -307.09726 160 - -NAME: 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one -PRECURSORMZ: 309.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O4 -Ontology: Phenanthrols -INCHIKEY: FDVOVSCQDWKKHH-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(O)C3=CC=C4C(=C13)C(O)CC(C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -93.0332 610 -106.04104 80 -107.04887 1000 -121.02816 330 -137.02319 120 -151.03874 70 -157.06477 130 -159.04388 170 -161.09601 260 -175.07538 690 -176.07864 60 -193.06491 230 -196.05202 110 -211.07594 250 -221.0601 810 -222.06427 100 -231.08099 360 -233.06053 100 -235.1124 100 -237.05537 320 -245.09666 80 -247.07584 270 -258.06827 200 -261.05542 210 -261.09149 80 -262.09955 100 -263.10745 650 -264.11105 110 -272.0842 110 -273.09189 370 -275.07126 790 -276.07523 170 -279.10257 300 -281.11829 70 -289.08682 70 -291.10229 500 -292.10587 70 - -NAME: 14-(hydroxymethyl)-5,9-dimethyl-15-oxapentacyclo[11.3.1.0?,??.0?,?.0??,??]heptadecane-5-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: VUKHFRDPHIDEAW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC23)C5(OC54)CO -RETENTIONTIME: -CCS: 185.6489405 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.20676 1000 -334.21033 210 - -NAME: 14-(hydroxymethyl)-5,9-dimethyl-15-oxapentacyclo[11.3.1.0?,??.0?,?.0??,??]heptadecane-5-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: VUKHFRDPHIDEAW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC23)C5(OC54)CO -RETENTIONTIME: -CCS: 185.6489405 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -333.20691 1000 -334.21042 210 - -NAME: 14-(hydroxymethyl)-5,9-dimethyl-15-oxapentacyclo[11.3.1.0?,??.0?,?.0??,??]heptadecane-5-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: VUKHFRDPHIDEAW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC23)C5(OC54)CO -RETENTIONTIME: -CCS: 185.6489405 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95871 320 -333.2067 1000 -334.21097 110 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02815 80 -125.02311 160 -137.02312 240 -151.03889 60 -165.01822 80 -179.03398 110 -203.07066 120 -205.04994 130 -245.08147 460 -246.08496 70 -289.07144 1000 -290.07477 160 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -81.03316 80 -83.01242 70 -95.04881 80 -97.02811 180 -109.02815 810 -121.02821 100 -123.04385 410 -125.02314 930 -135.04387 60 -137.02315 990 -138.02638 50 -139.03882 140 -149.02313 200 -151.03885 450 -159.0439 60 -161.05969 230 -162.03117 80 -163.03888 60 -164.01036 130 -165.01833 400 -167.03391 130 -175.03894 120 -175.07532 60 -179.03394 400 -187.03912 240 -188.04733 190 -202.06265 130 -203.07069 850 -204.07396 80 -205.04979 540 -213.79858 80 -221.08121 180 -227.07089 140 -245.0816 1000 -246.0849 140 -247.06078 80 -289.07162 730 -290.07498 110 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03316 190 -81.0332 170 -83.01244 240 -93.03316 130 -95.04887 190 -97.02811 290 -109.02813 1000 -121.02816 180 -122.03597 100 -123.04387 850 -125.02315 480 -135.04391 80 -137.02316 680 -139.03885 170 -145.02831 50 -146.03618 70 -149.02321 140 -150.03116 60 -151.03889 280 -159.04399 140 -160.052 70 -161.0598 160 -164.01041 190 -165.0184 150 -175.03909 50 -175.07539 100 -187.03912 150 -188.0472 110 -203.07054 220 -205.04982 60 -221.0813 80 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: Tyrosine and derivatives -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -100.00263 170 -119.04892 1000 -120.05224 80 -134.0598 50 -145.02821 580 -146.03159 50 -163.03889 320 -180.06558 180 -206.0452 160 -325.18378 120 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: Tyrosine and derivatives -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -100.00266 110 -119.04887 1000 -120.05222 80 -145.02829 460 -163.03897 140 -180.06564 150 -325.18411 80 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: Tyrosine and derivatives -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.00766 50 -117.03328 250 -119.04888 1000 -120.05224 80 -145.02832 250 -163.03894 50 -183.01109 50 - -NAME: Pyrenophorol -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Macrolides and analogues -INCHIKEY: RBQNDQOKFICJGL-UTBFYLPBSA-N -SMILES: O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1 -RETENTIONTIME: -CCS: 183.0441334 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -155.07022 60 -311.16815 1000 -312.17175 180 - -NAME: Pyrenophorol -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Macrolides and analogues -INCHIKEY: RBQNDQOKFICJGL-UTBFYLPBSA-N -SMILES: O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1 -RETENTIONTIME: -CCS: 183.0441334 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95591 50 -89.04139 70 -96.95873 60 -183.01106 240 -197.02679 70 -311.16849 1000 -312.17169 190 - -NAME: Pyrenophorol -PRECURSORMZ: 311.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: Macrolides and analogues -INCHIKEY: RBQNDQOKFICJGL-UTBFYLPBSA-N -SMILES: O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1 -RETENTIONTIME: -CCS: 183.0441334 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95591 110 -89.04139 60 -96.95871 70 -183.01106 1000 -184.01849 50 -197.02681 340 -311.16843 90 - -NAME: (+)-Cannabidiol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Aromatic monoterpenoids -INCHIKEY: QHMBSVQNZZTUGM-MSOLQXFVSA-N -SMILES: OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC -RETENTIONTIME: -CCS: 186.4236148 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -135.11659 60 -137.09589 70 -173.09613 50 -179.10667 750 -180.11011 80 -191.1068 60 -245.15414 1000 -246.15762 170 -311.20129 670 -312.20477 170 -313.21707 870 -314.22034 200 - -NAME: (+)-Cannabidiol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Aromatic monoterpenoids -INCHIKEY: QHMBSVQNZZTUGM-MSOLQXFVSA-N -SMILES: OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC -RETENTIONTIME: -CCS: 186.4236148 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.04887 190 -135.11661 70 -137.0959 120 -173.09613 160 -175.11185 60 -179.10669 360 -191.10678 70 -245.15417 1000 -246.15764 170 -311.20123 320 -312.2048 80 -313.21725 150 - -NAME: (+)-Cannabidiol -PRECURSORMZ: 313.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O2 -Ontology: Aromatic monoterpenoids -INCHIKEY: QHMBSVQNZZTUGM-MSOLQXFVSA-N -SMILES: OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC -RETENTIONTIME: -CCS: 186.4236148 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.05389 310 -107.04887 1000 -108.05223 70 -137.0959 130 -158.07249 80 -173.09616 210 -179.10672 50 -191.1068 70 -203.10693 60 -229.12277 120 -245.15416 270 - -NAME: 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid -PRECURSORMZ: 413.1102600097656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18N4O7 -Ontology: 5'-deoxyribonucleosides -INCHIKEY: VEDWXCWBMDQNCV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O -RETENTIONTIME: -CCS: 194.329594 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.02992 1000 -163.03889 80 -277.07141 70 - -NAME: 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid -PRECURSORMZ: 413.1102600097656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18N4O7 -Ontology: 5'-deoxyribonucleosides -INCHIKEY: VEDWXCWBMDQNCV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O -RETENTIONTIME: -CCS: 194.329594 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -92.02404 90 -119.04895 60 -135.02994 1000 -163.03891 50 - -NAME: 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid -PRECURSORMZ: 413.1102600097656 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18N4O7 -Ontology: 5'-deoxyribonucleosides -INCHIKEY: VEDWXCWBMDQNCV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O -RETENTIONTIME: -CCS: 194.329594 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -92.02405 670 -119.04893 90 -135.02991 1000 - -NAME: methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate -PRECURSORMZ: 575.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O11 -Ontology: Oxosteroids -INCHIKEY: FFXYBQSGDXRLHS-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C2(C)C3C(=O)OC(C(=O)OC)(C(=O)C3(C(=C)CC2C4(C)C(O)CC(=O)C(C)(C)C14)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -83.01244 100 -115.91936 90 -415.21243 110 - -NAME: methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate -PRECURSORMZ: 575.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O11 -Ontology: Oxosteroids -INCHIKEY: FFXYBQSGDXRLHS-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C2(C)C3C(=O)OC(C(=O)OC)(C(=O)C3(C(=C)CC2C4(C)C(O)CC(=O)C(C)(C)C14)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 1000 -83.01243 70 -115.9194 150 - -NAME: methyl 5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate -PRECURSORMZ: 575.249755859375 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O11 -Ontology: Oxosteroids -INCHIKEY: FFXYBQSGDXRLHS-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C2(C)C3C(=O)OC(C(=O)OC)(C(=O)C3(C(=C)CC2C4(C)C(O)CC(=O)C(C)(C)C14)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -83.01244 80 -99.92442 60 -115.91935 160 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -147.04393 260 -173.13252 130 -174.06757 60 -177.09102 120 -217.12259 1000 -218.12602 150 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -147.04395 620 -148.04729 60 -173.13255 260 -174.06763 230 -175.07607 90 -175.11177 80 -177.09105 330 -179.10675 60 -217.1226 1000 -218.12608 140 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -121.06452 60 -131.0853 150 -147.04395 1000 -147.08035 150 -148.04724 90 -149.09598 80 -173.05981 580 -173.13249 150 -174.06804 280 -175.07576 240 -175.11177 150 -177.09113 500 -217.12279 210 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2085266113281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -446.20789 1000 -447.21118 280 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2085266113281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -165.0659 130 -198.05516 80 -212.07082 60 -213.07874 550 -214.08698 230 -226.08679 430 -227.09024 60 -233.12909 140 -348.13461 60 -349.10635 90 -366.12164 80 -376.13004 330 -377.13629 170 -378.14365 60 -401.18652 250 -402.1911 70 -403.20291 160 -446.20847 1000 -447.2117 290 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2085266113281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -137.03442 50 -159.03151 60 -164.05812 90 -165.06596 240 -173.0473 210 -182.06035 120 -188.07068 180 -198.05521 1000 -199.0587 110 -211.06332 60 -212.07103 80 -213.0788 490 -214.08638 120 -224.07104 80 -226.0867 460 -238.08681 80 -250.0506 90 -251.08212 50 -253.09767 100 -265.0741 100 -306.08835 80 -332.11627 60 -334.08289 90 -348.13507 90 -349.10654 80 -376.12994 70 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.17694091796886 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 100 -100.03902 1000 -101.03829 130 -179.08565 130 -191.08563 280 -192.08907 50 -207.08075 320 -235.07596 370 -236.07928 60 -263.07114 780 -264.07455 140 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.17694091796886 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01241 120 -100.03903 1000 -101.03837 260 -179.08562 470 -180.08891 60 -191.08565 430 -192.08908 70 -206.07294 90 -207.08078 500 -208.08412 60 -213.20705 60 -235.07588 260 -263.07114 230 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.17694091796886 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: N-acyl-alpha-hexosamines -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.0284 70 -59.01241 200 -72.00768 60 -82.02841 80 -100.03903 780 -101.03831 1000 -179.08569 550 -191.08565 580 -192.08916 60 -206.07303 70 -207.08064 150 - -NAME: icos-19-ene-1,2,4-triol -PRECURSORMZ: 327.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: QVLYXPULBWQTJW-UHFFFAOYSA-N -SMILES: OCC(O)CC(O)CCCCCCCCCCCCCCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -326.18716 1000 -327.1806 180 - -NAME: icos-19-ene-1,2,4-triol -PRECURSORMZ: 327.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: QVLYXPULBWQTJW-UHFFFAOYSA-N -SMILES: OCC(O)CC(O)CCCCCCCCCCCCCCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -183.01108 130 -184.01414 90 -197.02689 50 -199.85023 70 -326.18732 1000 -327.18076 180 - -NAME: icos-19-ene-1,2,4-triol -PRECURSORMZ: 327.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H40O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: QVLYXPULBWQTJW-UHFFFAOYSA-N -SMILES: OCC(O)CC(O)CCCCCCCCCCCCCCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.95586 80 -99.92438 70 -119.04891 60 -183.01115 1000 -184.01443 770 -185.00713 380 -185.01595 60 -197.02701 460 -198.03021 440 -199.02284 200 -199.8502 90 -326.18713 150 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1114.580322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C55H89NO22 -Ontology: Triterpene saponins -INCHIKEY: ZJVAFHQPKMPTIF-DFHFZADESA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -83.01241 140 -85.02807 130 -89.02299 470 -100.03903 330 -101.023 440 -110.0234 200 -113.02306 210 -119.03366 110 -125.02312 120 -127.03873 110 -131.03369 100 -140.03406 50 -142.0497 100 -143.03368 50 -145.04935 150 -163.06003 50 -166.04984 60 -191.05511 100 -202.07127 240 -205.07103 60 -247.08195 180 -348.12976 420 -349.13318 50 -594.41632 150 -612.427 340 -613.4303 120 -758.48523 1000 -759.4881 420 -760.49103 70 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1114.580322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C55H89NO22 -Ontology: Triterpene saponins -INCHIKEY: ZJVAFHQPKMPTIF-DFHFZADESA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -82.02843 60 -83.01242 260 -85.02809 380 -87.00735 80 -89.02298 470 -95.01243 90 -99.00735 90 -100.03902 1000 -101.023 530 -110.02335 200 -112.03905 180 -113.02309 220 -124.03911 130 -125.02313 200 -127.03877 130 -131.03374 170 -140.0341 120 -142.04971 100 -145.04938 150 -166.04991 70 -184.0605 60 -202.07129 420 -205.07103 50 -348.12982 70 -612.42633 80 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1114.580322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C55H89NO22 -Ontology: Triterpene saponins -INCHIKEY: ZJVAFHQPKMPTIF-DFHFZADESA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OC(C)C(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1OC9OC(CO)C(O)C(O)C9O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -82.02841 110 -83.01243 310 -85.02809 720 -87.00738 140 -89.02292 70 -95.01241 60 -100.03902 1000 -101.02308 110 -112.0391 240 -124.03915 80 -140.03401 50 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-[(2S,3R,4S,5S,6R)-6-[3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 957.2881469726562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O25 -Ontology: Phenolic glycosides -INCHIKEY: HPDJFHJDZYIBCP-GFZBMPBCSA-N -SMILES: O=C(O)CCC1=CC(=C(OC)C=C1OC2OC(COC(=O)CCC3=CC(=C(OC)C=C3OC4OC(CO)C(O)C(O)C4O)C5OC(=O)C(O)(C)C5O)C(O)C(O)C2O)C6OC(=O)C(O)(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -193.08609 110 -237.07631 1000 -238.07964 100 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-[(2S,3R,4S,5S,6R)-6-[3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 957.2881469726562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O25 -Ontology: Phenolic glycosides -INCHIKEY: HPDJFHJDZYIBCP-GFZBMPBCSA-N -SMILES: O=C(O)CCC1=CC(=C(OC)C=C1OC2OC(COC(=O)CCC3=CC(=C(OC)C=C3OC4OC(CO)C(O)C(O)C4O)C5OC(=O)C(O)(C)C5O)C(O)C(O)C2O)C6OC(=O)C(O)(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -87.00732 70 -150.06734 110 -178.06245 210 -193.08597 720 -194.08936 60 -219.06551 240 -237.07613 1000 -238.07962 110 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-[(2S,3R,4S,5S,6R)-6-[3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 957.2881469726562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O25 -Ontology: Phenolic glycosides -INCHIKEY: HPDJFHJDZYIBCP-GFZBMPBCSA-N -SMILES: O=C(O)CCC1=CC(=C(OC)C=C1OC2OC(COC(=O)CCC3=CC(=C(OC)C=C3OC4OC(CO)C(O)C(O)C4O)C5OC(=O)C(O)(C)C5O)C(O)C(O)C2O)C6OC(=O)C(O)(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -87.00735 80 -135.04382 340 -145.02827 100 -148.0518 50 -149.05962 100 -150.0674 1000 -151.07043 60 -176.04675 60 -177.05481 110 -178.06245 630 -193.08609 480 -203.03406 90 -219.06554 140 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1447.675048828125 -PRECURSORTYPE: [M-H]- -FORMULA: C69H108O32 -Ontology: Triterpene saponins -INCHIKEY: GMWFLRBBLJCJDG-GJGRQWGASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -101.02299 230 -113.02304 310 -115.03865 370 -127.03869 140 -131.03368 510 -143.03369 580 -145.04938 240 -149.04431 150 -161.04436 60 -191.05507 430 -205.07082 1000 -206.07416 50 -233.0661 90 -337.11377 500 -667.42181 190 -668.42499 60 -1267.6084 60 -1447.67395 240 -1448.67615 150 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1447.675048828125 -PRECURSORTYPE: [M-H]- -FORMULA: C69H108O32 -Ontology: Triterpene saponins -INCHIKEY: GMWFLRBBLJCJDG-GJGRQWGASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -101.02301 330 -109.02808 90 -111.00732 50 -113.02303 500 -115.03865 850 -125.02293 60 -127.03869 200 -131.0336 1000 -139.00232 50 -143.03371 710 -145.04941 180 -191.05516 220 -205.07089 430 -331.22723 90 -621.41589 70 -667.42084 470 -668.42456 150 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1447.675048828125 -PRECURSORTYPE: [M-H]- -FORMULA: C69H108O32 -Ontology: Triterpene saponins -INCHIKEY: GMWFLRBBLJCJDG-GJGRQWGASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -100.04714 90 -101.02299 570 -101.0594 110 -108.02026 190 -109.02805 370 -111.00739 140 -113.02298 970 -115.03867 1000 -125.02295 80 -131.03357 540 -219.76482 150 -219.77142 130 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate -PRECURSORMZ: 491.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O12 -Ontology: O-glycosyl compounds -INCHIKEY: URTXXFGOVQACIC-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C3=C(C)CCCC3(C)C -RETENTIONTIME: -CCS: 223.2427745 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 260 -71.01243 180 -89.023 190 -101.02303 130 -113.02307 80 -119.03371 60 -125.02316 70 -167.10666 1000 -168.11003 100 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate -PRECURSORMZ: 491.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O12 -Ontology: O-glycosyl compounds -INCHIKEY: URTXXFGOVQACIC-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C3=C(C)CCCC3(C)C -RETENTIONTIME: -CCS: 223.2427745 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 320 -71.01242 190 -89.02301 100 -101.02304 90 -113.02307 50 -167.10667 1000 -168.11 100 - -NAME: [3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate -PRECURSORMZ: 491.21337890625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O12 -Ontology: O-glycosyl compounds -INCHIKEY: URTXXFGOVQACIC-UHFFFAOYSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C3=C(C)CCCC3(C)C -RETENTIONTIME: -CCS: 223.2427745 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 780 -69.0332 50 -71.01243 380 -73.0281 50 -85.02811 130 -167.10669 1000 -168.10999 100 - -NAME: 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Bicyclic monoterpenoids -INCHIKEY: SMOHLDSEWHACKE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(OC)(C=C1CC=C)C(C)CC2=CC=C3OCOC3=C2 -RETENTIONTIME: -CCS: 202.3149494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01242 270 -61.98693 270 -71.01242 140 -72.99169 350 -85.02808 80 -89.023 190 -89.0414 210 -96.95875 130 -99.92441 190 -101.02301 50 -113.02308 200 -115.91938 200 -116.92724 270 -121.02821 180 -130.94287 60 -133.01292 50 -163.03894 90 -175.07538 60 -178.06253 50 -255.23271 80 -264.99826 130 -266.99728 60 -269.12149 80 -297.1528 60 -325.10803 50 -327.97659 50 -339.0029 80 -353.21695 1000 -353.34222 160 -354.22021 600 -354.34558 60 -355.03442 140 -355.1575 100 -355.19421 60 -355.21481 90 -357.0137 430 -358.99298 220 -375.02411 60 - -NAME: 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Bicyclic monoterpenoids -INCHIKEY: SMOHLDSEWHACKE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(OC)(C=C1CC=C)C(C)CC2=CC=C3OCOC3=C2 -RETENTIONTIME: -CCS: 202.3149494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.01242 410 -61.98692 340 -71.01241 240 -72.99169 350 -79.95596 60 -85.02811 140 -89.02301 140 -89.0414 320 -94.97945 50 -96.95873 410 -99.92439 330 -100.93232 60 -113.0231 140 -115.9194 290 -116.92723 360 -121.02821 260 -135.04388 60 -163.03903 120 -175.07547 90 -178.06267 50 -183.01108 180 -197.02682 250 -198.03535 80 -199.85033 60 -255.233 60 -264.99896 70 -266.96387 110 -269.1214 70 -282.9949 120 -297.15317 70 -311.94595 50 -339.00278 100 -340.98245 60 -353.21646 1000 -353.34311 60 -354.2197 670 -355.21487 90 -357.01352 160 -358.99286 190 - -NAME: 4-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-4,5-dimethoxy-2-prop-2-enylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 355.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O5 -Ontology: Bicyclic monoterpenoids -INCHIKEY: SMOHLDSEWHACKE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(OC)(C=C1CC=C)C(C)CC2=CC=C3OCOC3=C2 -RETENTIONTIME: -CCS: 202.3149494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01242 380 -61.98692 330 -71.01241 220 -72.9917 210 -74.02333 60 -79.9559 200 -85.02809 100 -89.04141 180 -92.99991 70 -93.03323 100 -96.95872 500 -98.95449 50 -99.92439 400 -115.91936 280 -116.92722 360 -119.04893 50 -121.02821 160 -135.04382 80 -163.03896 120 -175.0753 50 -183.01109 610 -184.0141 60 -197.02684 1000 -198.03018 170 -199.02281 80 -199.85033 70 -208.97552 80 -211.04277 50 -230.02493 50 -266.96362 160 -268.94284 70 -282.9949 90 -353.21567 50 - -NAME: 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid -PRECURSORMZ: 253.03536987304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O7 -Ontology: M-phthalic acid and derivatives -INCHIKEY: MUGQOWYFWURKCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C2C(=O)OC(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.04387 450 -150.03104 130 -165.05458 1000 -166.05797 90 -253.03491 70 - -NAME: 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid -PRECURSORMZ: 253.03536987304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O7 -Ontology: M-phthalic acid and derivatives -INCHIKEY: MUGQOWYFWURKCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C2C(=O)OC(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -122.03597 100 -135.04381 1000 -136.04718 80 -150.03098 290 -165.05458 570 -166.05782 50 - -NAME: 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid -PRECURSORMZ: 253.03536987304693 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O7 -Ontology: M-phthalic acid and derivatives -INCHIKEY: MUGQOWYFWURKCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C2C(=O)OC(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.04882 130 -117.03323 60 -122.03594 440 -134.03603 180 -135.04388 1000 -136.0471 80 -150.03108 260 -165.0546 60 - -NAME: (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Menthane monoterpenoids -INCHIKEY: SLVSUVFUFJKMCV-WUXMJOGZSA-N -SMILES: O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO -RETENTIONTIME: -CCS: 171.4013238 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.04382 140 -165.05458 320 -173.13242 1000 -174.1358 130 -253.14423 140 -255.23268 90 - -NAME: (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Menthane monoterpenoids -INCHIKEY: SLVSUVFUFJKMCV-WUXMJOGZSA-N -SMILES: O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO -RETENTIONTIME: -CCS: 171.4013238 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.04385 350 -150.03102 110 -151.11157 90 -165.0546 220 -173.13243 1000 -174.13582 130 - -NAME: (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Menthane monoterpenoids -INCHIKEY: SLVSUVFUFJKMCV-WUXMJOGZSA-N -SMILES: O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO -RETENTIONTIME: -CCS: 171.4013238 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.04882 120 -119.04893 60 -122.036 450 -131.08534 60 -134.03603 190 -135.04384 1000 -136.04721 70 -150.03101 250 -151.11159 110 -173.13245 670 -174.13579 80 - -NAME: (3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Gamma butyrolactones -INCHIKEY: BOJKULTULYSRAS-NPWGMBKGSA-N -SMILES: O=C1OCC(O)C1=CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 188.26184 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -239.1801 70 -287.20129 1000 -288.20471 200 -331.19122 700 -332.19449 150 - -NAME: (3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Gamma butyrolactones -INCHIKEY: BOJKULTULYSRAS-NPWGMBKGSA-N -SMILES: O=C1OCC(O)C1=CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 188.26184 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03315 120 -69.03316 80 -83.04883 80 -108.02034 70 -119.08527 80 -133.10091 120 -213.16411 110 -239.17996 270 -255.17506 110 -287.20135 950 -288.20468 190 -301.18057 60 -303.19614 190 -331.19098 1000 -332.1944 200 - -NAME: (3E,4R)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Gamma butyrolactones -INCHIKEY: BOJKULTULYSRAS-NPWGMBKGSA-N -SMILES: O=C1OCC(O)C1=CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 188.26184 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -57.03315 980 -65.03827 80 -67.01749 210 -69.03318 920 -79.05389 1000 -79.95596 110 -83.01246 130 -83.04885 750 -95.04885 70 -96.9587 500 -97.0281 220 -97.06446 70 -105.06966 180 -108.02036 880 -119.08532 370 -123.08028 110 -131.08527 390 -133.10098 360 -145.06462 90 -157.10133 80 -199.14828 50 -219.72006 60 -239.18005 220 -253.15915 130 -255.1752 580 -301.18082 410 -303.19611 260 -331.1907 80 - -NAME: 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: XMJAJFVLHDIEHF-CRBRZBHVSA-N -SMILES: O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 191.4576543 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -80.96393 90 -94.97956 240 -96.95886 80 -303.19687 110 -331.19159 1000 -332.19501 210 - -NAME: 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: XMJAJFVLHDIEHF-CRBRZBHVSA-N -SMILES: O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 191.4576543 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03324 90 -69.03326 120 -78.95773 70 -78.96682 70 -78.98459 90 -79.95605 240 -80.96395 290 -83.04897 80 -94.97959 950 -96.95886 330 -108.02047 240 -110.93903 80 -110.95683 70 -110.97457 80 -112.0154 50 -112.93523 60 -255.17534 210 -268.0957 60 -301.18094 150 -303.19662 420 -331.15732 70 -331.19171 1000 -332.1947 220 -333.17117 70 - -NAME: 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one -PRECURSORMZ: 331.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: XMJAJFVLHDIEHF-CRBRZBHVSA-N -SMILES: O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: 191.4576543 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03322 70 -63.96111 60 -64.95118 80 -69.03327 160 -78.95772 110 -78.96683 90 -78.98463 70 -79.95606 470 -80.96398 240 -83.04894 70 -94.97961 1000 -96.95885 340 -108.02046 160 -110.95686 60 -110.97459 70 -255.17525 70 -301.18076 60 - -NAME: STROBILACTONE A -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: ITJIJDWFGMAIKB-PKIAMQTDSA-N -SMILES: O=C1OCC2=CC(O)C3C(C)(C)CCCC3(C)C12O -RETENTIONTIME: -CCS: 162.3268602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95887 520 -203.14359 60 -204.1151 70 -205.15933 290 -219.13867 320 -220.14201 90 -235.13374 130 -236.13719 80 -264.1604 60 -265.14792 1000 -266.15143 130 -267.16025 280 - -NAME: STROBILACTONE A -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: ITJIJDWFGMAIKB-PKIAMQTDSA-N -SMILES: O=C1OCC2=CC(O)C3C(C)(C)CCCC3(C)C12O -RETENTIONTIME: -CCS: 162.3268602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -96.95887 1000 -189.12784 50 -204.11513 60 -205.15936 290 -219.13866 240 -220.142 60 -235.13387 60 -265.14819 340 -267.16046 70 - -NAME: STROBILACTONE A -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: ITJIJDWFGMAIKB-PKIAMQTDSA-N -SMILES: O=C1OCC2=CC(O)C3C(C)(C)CCCC3(C)C12O -RETENTIONTIME: -CCS: 162.3268602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95886 1000 -189.12785 50 -205.15932 90 -219.13875 80 - -NAME: Hematoxylin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -125.02333 80 -137.02336 70 -175.03996 60 -179.03429 420 -281.04568 50 -283.06155 80 -299.05618 1000 -300.05963 870 -301.07291 690 -302.07584 120 - -NAME: Hematoxylin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -109.0283 140 -121.0283 60 -123.00764 200 -123.04401 100 -125.02332 390 -126.02664 50 -135.04414 140 -137.02336 460 -145.02843 110 -151.03911 220 -159.04424 50 -161.02353 180 -163.03923 190 -164.01065 230 -165.05481 50 -173.02359 110 -174.032 250 -175.04024 230 -176.04262 80 -179.0343 860 -180.03775 80 -199.03961 80 -209.06047 70 -211.03967 50 -212.04701 60 -214.92181 70 -215.07108 150 -216.07437 80 -225.05556 120 -226.05927 60 -227.03473 60 -227.07111 80 -228.04254 90 -237.05571 150 -238.0592 90 -240.04251 90 -241.05028 100 -243.02985 80 -244.03732 60 -253.05049 190 -254.05417 140 -255.06679 100 -256.03757 90 -257.0451 160 -271.06085 70 -281.04559 220 -282.04922 170 -283.06201 180 -299.05615 1000 -300.05966 960 -301.07352 470 -302.07553 80 - -NAME: Hematoxylin -PRECURSORMZ: 301.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: 171.2649553 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 74 -81.03328 70 -93.03333 100 -95.01263 250 -107.04905 80 -108.02048 120 -109.02837 1000 -121.02835 260 -123.00763 250 -123.04402 750 -124.01543 150 -125.0233 560 -126.02661 50 -133.02838 110 -135.04407 400 -136.01556 140 -137.02341 780 -145.02853 270 -146.03667 70 -147.04422 210 -149.02345 70 -151.03911 340 -159.04436 180 -161.02357 390 -162.03159 90 -163.03937 300 -164.01068 440 -165.05498 70 -172.05226 110 -173.0601 90 -174.03171 420 -175.03992 270 -176.04276 80 -179.03426 140 -181.06525 70 -183.04469 230 -185.06018 100 -187.03943 50 -196.05232 140 -197.06062 250 -198.06392 110 -199.03963 400 -199.07603 50 -200.04457 140 -201.05487 70 -209.06039 210 -210.06378 90 -211.03973 370 -212.04604 190 -213.0546 120 -214.06288 100 -215.07118 190 -216.07443 110 -224.04764 150 -225.05559 440 -226.05888 250 -227.03484 270 -228.03967 140 -235.03989 130 -236.04642 130 -237.05576 220 -238.05937 80 -239.03493 200 -240.04221 210 -241.04964 130 -243.02975 170 -253.05049 280 -254.05457 180 -255.03008 60 -256.03604 60 -257.04556 240 -264.04172 80 -265.04886 90 -281.04514 190 -282.04947 150 - -NAME: methyl (1R,4S,4aS,7R,8S,9R)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: 16-oxosteroids -INCHIKEY: HPLALXILNGTIHC-WJKVYVNYSA-N -SMILES: O=C(OC1C2=C(CCC(C=C)(C)C2OC(=O)C)C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C3C1)C -RETENTIONTIME: -CCS: 222.9905898 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 70 -121.02821 60 -167.10666 120 -283.11011 230 -469.33209 190 -470.33511 130 -487.34235 1000 -488.34619 770 -489.35043 150 -490.99924 270 - -NAME: methyl (1R,4S,4aS,7R,8S,9R)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: 16-oxosteroids -INCHIKEY: HPLALXILNGTIHC-WJKVYVNYSA-N -SMILES: O=C(OC1C2=C(CCC(C=C)(C)C2OC(=O)C)C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C3C1)C -RETENTIONTIME: -CCS: 222.9905898 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01243 200 -100.93224 100 -115.91946 100 -121.02814 130 -167.10669 260 -213.29892 190 -213.30777 120 -223.02785 100 -283.11005 660 -284.11362 60 -325.18405 60 -342.96155 140 -469.3313 250 -470.33511 220 -487.34244 1000 -488.3457 800 -489.3493 170 -490.99866 560 - -NAME: methyl (1R,4S,4aS,7R,8S,9R)-4,8,9-triacetyloxy-7-ethenyl-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: 16-oxosteroids -INCHIKEY: HPLALXILNGTIHC-WJKVYVNYSA-N -SMILES: O=C(OC1C2=C(CCC(C=C)(C)C2OC(=O)C)C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C3C1)C -RETENTIONTIME: -CCS: 222.9905898 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01241 490 -61.98692 90 -78.95764 60 -96.95872 240 -99.92429 140 -100.93219 190 -115.91937 330 -149.00842 70 -167.10675 140 -183.0112 110 -219.88565 90 -219.89218 80 -223.02782 50 -267.07889 550 -268.08591 90 -268.94293 180 -283.11023 1000 -284.11395 80 -300.07666 70 -342.96109 90 -344.94067 50 -346.92072 50 -402.92871 80 -416.98108 190 -418.95972 530 - -NAME: 3-[(1-Carboxyvinyl)oxy]benzoic acid -PRECURSORMZ: 207.0298919677734 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O5 -Ontology: Phenoxyacetic acid derivatives -INCHIKEY: HGVAHYJMDVROLE-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC=CC(=C1)C(=O)O)=C -RETENTIONTIME: -CCS: 141.9014127 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -87.00748 380 -93.03336 360 -135.0441 760 -136.04741 60 -137.02335 1000 -138.02667 80 -179.03427 110 - -NAME: 3-[(1-Carboxyvinyl)oxy]benzoic acid -PRECURSORMZ: 207.0298919677734 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O5 -Ontology: Phenoxyacetic acid derivatives -INCHIKEY: HGVAHYJMDVROLE-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC=CC(=C1)C(=O)O)=C -RETENTIONTIME: -CCS: 141.9014127 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -87.00748 690 -93.03336 900 -94.03671 50 -135.04413 920 -136.04744 80 -137.02335 1000 -138.02673 80 - -NAME: 3-[(1-Carboxyvinyl)oxy]benzoic acid -PRECURSORMZ: 207.0298919677734 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O5 -Ontology: Phenoxyacetic acid derivatives -INCHIKEY: HGVAHYJMDVROLE-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC=CC(=C1)C(=O)O)=C -RETENTIONTIME: -CCS: 141.9014127 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -87.00749 360 -93.03336 1000 -94.03671 60 -135.04411 230 -137.02339 130 - -NAME: 2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: ZLACPIJRVKLLJM-UHFFFAOYSA-N -SMILES: OCC1OC(OCCC(O)C2=CC(OC)=C3OC(=CC3=C2)C=4C=CC=5OCOC5C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 236.6761741 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01757 50 -59.0125 1000 -71.01252 850 -73.0282 220 -83.01255 120 -85.02822 370 -89.02312 330 -95.01262 80 -99.00755 80 -101.02317 560 -113.02321 320 -119.03386 70 - -NAME: 2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: ZLACPIJRVKLLJM-UHFFFAOYSA-N -SMILES: OCC1OC(OCCC(O)C2=CC(OC)=C3OC(=CC3=C2)C=4C=CC=5OCOC5C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 236.6761741 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01757 80 -57.03324 60 -59.0125 1000 -71.01252 720 -73.02818 160 -83.01254 110 -85.02822 350 -89.02313 130 -95.01261 80 -101.02319 270 -113.02325 150 - -NAME: 2-[3-[2-(1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]-3-hydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 503.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: ZLACPIJRVKLLJM-UHFFFAOYSA-N -SMILES: OCC1OC(OCCC(O)C2=CC(OC)=C3OC(=CC3=C2)C=4C=CC=5OCOC5C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 236.6761741 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01757 130 -57.03324 70 -59.01251 1000 -71.01252 540 -72.99179 50 -73.02818 80 -83.01254 60 -85.02823 210 -101.02322 60 - -NAME: (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0?,?]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate -PRECURSORMZ: 359.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: FXOBIDROVMXPBW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -72.99181 70 -125.05972 120 -151.07544 80 -173.02356 350 -175.03932 990 -176.0426 100 -187.0394 1000 -188.04279 110 -189.01872 650 -190.02567 60 -215.03461 270 -229.05054 80 -237.0556 130 -267.10284 80 -277.0871 50 -279.10275 150 -295.09769 200 -305.08215 90 -323.09265 160 -359.11395 60 - -NAME: (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0?,?]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate -PRECURSORMZ: 359.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: FXOBIDROVMXPBW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -72.9918 60 -125.05965 120 -159.04425 70 -161.02354 100 -173.02356 300 -174.03159 60 -175.03925 860 -176.04259 80 -187.0394 1000 -188.04243 110 -189.01872 370 -214.02679 50 -215.03462 190 -229.05051 70 -237.0556 100 -267.10275 80 -277.08694 60 -279.1026 80 -295.0976 100 -305.08194 50 - -NAME: (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0?,?]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate -PRECURSORMZ: 359.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: FXOBIDROVMXPBW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -93.03334 60 -117.03342 60 -125.05972 130 -131.04915 240 -133.02841 110 -145.02844 170 -158.03635 100 -159.0443 340 -161.02351 330 -173.02361 210 -174.03177 80 -175.03941 390 -187.0394 1000 -188.0424 100 -189.01869 120 -214.02695 70 -215.03473 50 - -NAME: maesopsin -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Auronols -INCHIKEY: LOFYFDPXORJJEE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC1(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 178.7464221 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -125.02307 1000 -126.02637 60 -151.00243 60 -152.01039 90 -177.05475 90 -201.05496 100 -215.07071 80 -243.06581 130 -259.06085 570 -260.0643 90 -287.05588 70 - -NAME: maesopsin -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Auronols -INCHIKEY: LOFYFDPXORJJEE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC1(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 178.7464221 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03314 80 -83.01243 70 -125.02309 1000 -126.02638 60 -151.00244 90 -152.01041 120 -173.05983 80 -177.05472 190 -201.05505 60 -215.07069 70 -259.06085 150 - -NAME: maesopsin -PRECURSORMZ: 287.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: Auronols -INCHIKEY: LOFYFDPXORJJEE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC1(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 178.7464221 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03314 640 -65.00187 180 -81.03316 100 -83.01243 230 -107.01251 90 -123.04382 50 -124.01531 110 -125.02311 1000 -126.02642 60 -131.04892 80 -133.02826 60 -151.00249 90 -152.01044 100 -173.0598 60 -177.05466 250 - -NAME: [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 295.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O6 -Ontology: Dihydropyranones -INCHIKEY: JTHHOHSDOJJNFN-ZXSHYABSSA-N -SMILES: O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1 -RETENTIONTIME: -CCS: 191.3786368 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01251 60 -73.02819 150 -96.95885 300 -99.04388 590 -135.08051 70 -145.10127 60 -147.08055 60 -163.11189 80 -171.11713 60 -220.14655 270 -221.15454 580 -222.15779 170 -236.10532 460 -237.10854 140 -293.17935 480 -294.18289 160 -297.04712 80 -297.15314 1000 -299.02655 60 - -NAME: [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 295.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O6 -Ontology: Dihydropyranones -INCHIKEY: JTHHOHSDOJJNFN-ZXSHYABSSA-N -SMILES: O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1 -RETENTIONTIME: -CCS: 191.3786368 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03323 60 -69.03327 60 -71.01251 50 -73.02818 150 -79.95605 60 -96.95885 930 -98.95461 60 -99.04388 550 -149.00858 140 -183.01137 210 -192.11485 70 -220.14659 420 -221.1546 750 -222.15785 230 -236.10532 230 -237.10847 70 -264.98468 90 -293.17935 230 -294.18274 90 -297.15314 1000 - -NAME: [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 295.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O6 -Ontology: Dihydropyranones -INCHIKEY: JTHHOHSDOJJNFN-ZXSHYABSSA-N -SMILES: O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1 -RETENTIONTIME: -CCS: 191.3786368 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -69.03326 50 -79.95603 140 -96.95885 1000 -98.95462 80 -99.04391 130 -149.0085 150 -177.09119 110 -183.01141 720 -184.01929 60 -192.11493 60 -197.02725 240 -205.12294 170 -220.1465 320 -221.15456 380 -222.15779 110 -297.15305 80 - -NAME: 2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid -PRECURSORMZ: 589.3018188476562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H46O10 -Ontology: Triterpenoids -INCHIKEY: AEGZYCGXUREGSM-OUKQBFOZSA-N -SMILES: O=C(O)CC1C(=CCC2C1(C(=O)CC3(C)C(C(O)CC23C)C(O)(C(=O)C=CC(OC(=O)C)(C)C)C)C)C(C(=O)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0125 290 -120.05688 60 -135.0804 1000 -136.08374 80 -331.19162 70 - -NAME: 2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid -PRECURSORMZ: 589.3018188476562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H46O10 -Ontology: Triterpenoids -INCHIKEY: AEGZYCGXUREGSM-OUKQBFOZSA-N -SMILES: O=C(O)CC1C(=CCC2C1(C(=O)CC3(C)C(C(O)CC23C)C(O)(C(=O)C=CC(OC(=O)C)(C)C)C)C)C(C(=O)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01249 360 -120.05693 180 -135.08047 1000 -136.0838 80 - -NAME: 2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid -PRECURSORMZ: 589.3018188476562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H46O10 -Ontology: Triterpenoids -INCHIKEY: AEGZYCGXUREGSM-OUKQBFOZSA-N -SMILES: O=C(O)CC1C(=CCC2C1(C(=O)CC3(C)C(C(O)CC23C)C(O)(C(=O)C=CC(OC(=O)C)(C)C)C)C)C(C(=O)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0125 990 -117.06981 50 -120.05693 1000 -121.06033 60 -135.08047 830 -136.08391 50 - -NAME: 5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione -PRECURSORMZ: 485.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O13 -Ontology: Benzoxepines -INCHIKEY: NSIUWPVISVFSGF-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C3OC(=O)C(OC)CC(OC(O)C(O)C(O)C(O)C(O)CO)C3=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.05032 1000 -230.0538 140 -261.077 450 -262.08041 60 -273.04071 80 - -NAME: 5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione -PRECURSORMZ: 485.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O13 -Ontology: Benzoxepines -INCHIKEY: NSIUWPVISVFSGF-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C3OC(=O)C(OC)CC(OC(O)C(O)C(O)C(O)C(O)CO)C3=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -201.05521 110 -217.05028 100 -229.05029 1000 -230.05377 140 -231.06619 80 -261.077 120 - -NAME: 5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione -PRECURSORMZ: 485.13006591796886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O13 -Ontology: Benzoxepines -INCHIKEY: NSIUWPVISVFSGF-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C3OC(=O)C(OC)CC(OC(O)C(O)C(O)C(O)C(O)CO)C3=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -157.06488 50 -159.0442 350 -173.05992 120 -186.03157 90 -187.03946 270 -201.05521 660 -202.05853 80 -203.03458 100 -214.02666 60 -215.03445 100 -217.05028 950 -218.0536 120 -229.05043 1000 -230.05379 140 -231.06619 140 - -NAME: (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: JATLKGIQGCADFB-ABROWSKNSA-N -SMILES: O=C(O)C(=O)C(=CCC1C(=C)CCC2C(C)(C)CCCC12C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.21725 1000 -290.2207 200 - -NAME: (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: JATLKGIQGCADFB-ABROWSKNSA-N -SMILES: O=C(O)C(=O)C(=CCC1C(=C)CCC2C(C)(C)CCCC12C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.21729 1000 -290.22067 200 - -NAME: (E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-enoic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: JATLKGIQGCADFB-ABROWSKNSA-N -SMILES: O=C(O)C(=O)C(=CCC1C(=C)CCC2C(C)(C)CCCC12C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -98.03613 220 -219.47729 230 -289.21741 1000 - -NAME: 3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0?,??.0?,??.0?,??]henicosa-2,4(13),6,8,10,14-hexaen-5-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Xanthones -INCHIKEY: MTCOVRSZCNNQLP-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4(OC3CCC4)C)=C(OC)C2OC5=CC=C(O)C(OC)=C15 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -297.07681 60 -301.03516 50 -313.03534 320 -314.0401 70 -326.043 100 -327.05026 60 -341.0665 1000 -342.06989 190 -369.06131 590 -370.06473 110 -384.08511 580 -385.08835 120 -399.1084 110 - -NAME: 3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0?,??.0?,??.0?,??]henicosa-2,4(13),6,8,10,14-hexaen-5-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Xanthones -INCHIKEY: MTCOVRSZCNNQLP-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4(OC3CCC4)C)=C(OC)C2OC5=CC=C(O)C(OC)=C15 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -213.77667 50 -285.0405 70 -286.01205 60 -297.07675 440 -298.01184 120 -298.08029 70 -301.03549 60 -312.02771 110 -313.03546 370 -314.03961 70 -326.04306 730 -327.04816 180 -341.06656 1000 -342.06998 200 -368.04919 50 -369.06171 920 -370.06503 180 -384.08502 80 - -NAME: 3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0?,??.0?,??.0?,??]henicosa-2,4(13),6,8,10,14-hexaen-5-one -PRECURSORMZ: 399.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O8 -Ontology: Xanthones -INCHIKEY: MTCOVRSZCNNQLP-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4(OC3CCC4)C)=C(OC)C2OC5=CC=C(O)C(OC)=C15 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -96.95885 100 -123.00753 70 -176.0106 290 -177.01881 200 -201.01889 90 -202.02661 80 -202.998 310 -211.03955 390 -214.02652 140 -227.03462 90 -230.02159 150 -239.03471 610 -240.04265 610 -241.04668 70 -242.02165 100 -253.05077 170 -256.03751 70 -258.017 260 -283.02472 70 -284.03256 470 -285.04007 340 -286.01205 140 -297.07678 470 -298.01163 400 -298.08011 70 -299.01746 100 -309.03998 70 -312.0274 390 -313.03336 100 -325.03537 650 -326.04285 1000 -327.04715 190 -341.06644 270 -369.06137 200 - -NAME: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid -PRECURSORMZ: 704.38623046875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59NO14 -Ontology: Fumonisins -INCHIKEY: UXDPXZQHTDAXOZ-CYCMICDFSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 264.1522636 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03323 110 -113.02318 110 -157.01315 1000 -158.01657 60 - -NAME: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid -PRECURSORMZ: 704.38623046875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59NO14 -Ontology: Fumonisins -INCHIKEY: UXDPXZQHTDAXOZ-CYCMICDFSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 264.1522636 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.03323 580 -71.01249 90 -110.97456 70 -113.02319 350 -157.01317 1000 -158.01662 60 - -NAME: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid -PRECURSORMZ: 704.38623046875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59NO14 -Ontology: Fumonisins -INCHIKEY: UXDPXZQHTDAXOZ-CYCMICDFSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 264.1522636 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03324 1000 -71.0125 190 -110.97457 70 -113.02319 150 -157.0132 120 - -NAME: (E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid -PRECURSORMZ: 430.281005859375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H41NO7 -Ontology: Long-chain fatty acids -INCHIKEY: OOEOVXMORBPOKC-LNBSYBDWSA-N -SMILES: O=C(O)C(N)C(O)C(OC(=O)C)C(O)C=CCCCCCCC(O)CCCCCC -RETENTIONTIME: -CCS: 247.8016499 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -58.02844 70 -74.02339 630 -98.02347 60 -116.03407 1000 - -NAME: (E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid -PRECURSORMZ: 430.281005859375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H41NO7 -Ontology: Long-chain fatty acids -INCHIKEY: OOEOVXMORBPOKC-LNBSYBDWSA-N -SMILES: O=C(O)C(N)C(O)C(OC(=O)C)C(O)C=CCCCCCCC(O)CCCCCC -RETENTIONTIME: -CCS: 247.8016499 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -58.02845 80 -74.02339 1000 -98.02345 110 -116.03406 590 - -NAME: (E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid -PRECURSORMZ: 430.281005859375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H41NO7 -Ontology: Long-chain fatty acids -INCHIKEY: OOEOVXMORBPOKC-LNBSYBDWSA-N -SMILES: O=C(O)C(N)C(O)C(OC(=O)C)C(O)C=CCCCCCCC(O)CCCCCC -RETENTIONTIME: -CCS: 247.8016499 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -58.02844 60 -72.04414 50 -74.02339 1000 -98.02346 110 -116.0341 90 - -NAME: (1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate -PRECURSORMZ: 429.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O7 -Ontology: Sesquiterpenoids -INCHIKEY: SSFXFPCIUUFGJD-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)CC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -92.02534 390 -95.01247 80 -108.02035 70 -136.01526 1000 -137.01852 70 - -NAME: (1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate -PRECURSORMZ: 429.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O7 -Ontology: Sesquiterpenoids -INCHIKEY: SSFXFPCIUUFGJD-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)CC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -92.02534 1000 -93.02869 60 -95.01247 250 -108.02035 230 -136.01527 770 - -NAME: (1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate -PRECURSORMZ: 429.1918640136719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O7 -Ontology: Sesquiterpenoids -INCHIKEY: SSFXFPCIUUFGJD-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)CC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -92.02539 1000 -93.02879 50 -95.01247 300 -108.0203 310 -136.0153 70 - -NAME: destruxin A -PRECURSORMZ: 576.3402709960938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H47N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: XIYSEKITPHTMJT-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N2CCCC2C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NCC1)C)C(C)C)C(C)CC)CC=C -RETENTIONTIME: -CCS: 239.4844984 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -71.01248 1000 -165.10236 80 -225.1604 70 - -NAME: destruxin A -PRECURSORMZ: 576.3402709960938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H47N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: XIYSEKITPHTMJT-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N2CCCC2C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NCC1)C)C(C)C)C(C)CC)CC=C -RETENTIONTIME: -CCS: 239.4844984 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -71.01247 1000 -101.07077 60 - -NAME: destruxin A -PRECURSORMZ: 576.3402709960938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H47N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: XIYSEKITPHTMJT-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N2CCCC2C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NCC1)C)C(C)C)C(C)CC)CC=C -RETENTIONTIME: -CCS: 239.4844984 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -71.01247 1000 -101.07078 80 - -NAME: terpestacin -PRECURSORMZ: 401.2697143554688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O4 -Ontology: Secondary alcohols -INCHIKEY: UTGBBPSEQPITLF-LJZQDFFTSA-N -SMILES: O=C1C(O)=C(C(C)CO)C2CC=C(C)C(O)CCC(=CCCC(=CCC12C)C)C -RETENTIONTIME: -CCS: 205.7421757 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -136.05185 110 -137.05968 1000 -138.06299 80 -139.07535 60 -353.24866 640 -354.25208 160 -371.25934 270 -372.26263 70 - -NAME: terpestacin -PRECURSORMZ: 401.2697143554688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O4 -Ontology: Secondary alcohols -INCHIKEY: UTGBBPSEQPITLF-LJZQDFFTSA-N -SMILES: O=C1C(O)=C(C(C)CO)C2CC=C(C)C(O)CCC(=CCCC(=CCC12C)C)C -RETENTIONTIME: -CCS: 205.7421757 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -136.05186 60 -137.05968 1000 -138.06299 80 -353.24875 70 - -NAME: terpestacin -PRECURSORMZ: 401.2697143554688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O4 -Ontology: Secondary alcohols -INCHIKEY: UTGBBPSEQPITLF-LJZQDFFTSA-N -SMILES: O=C1C(O)=C(C(C)CO)C2CC=C(C)C(O)CCC(=CCCC(=CCC12C)C)C -RETENTIONTIME: -CCS: 205.7421757 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.03613 200 -135.04402 60 -137.05966 1000 -138.06306 90 - -NAME: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Dibenzylbutanediol lignans -INCHIKEY: PUETUDUXMCLALY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 189.6345948 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -109.02824 110 -121.02827 120 -122.03612 380 -136.05193 50 -165.05476 1000 -166.05804 90 -179.07051 260 -313.14459 50 -315.12393 110 -346.14221 480 -347.1456 100 -361.16589 790 -362.16913 170 - -NAME: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Dibenzylbutanediol lignans -INCHIKEY: PUETUDUXMCLALY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 189.6345948 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -109.02825 170 -121.02823 460 -122.03606 680 -123.04391 60 -135.04402 60 -136.05183 70 -147.04405 140 -165.05472 1000 -166.05812 90 -179.07051 330 -315.12384 120 -346.142 80 -361.16574 60 - -NAME: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Dibenzylbutanediol lignans -INCHIKEY: PUETUDUXMCLALY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 189.6345948 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.03329 180 -109.02823 150 -121.02827 1000 -122.03157 60 -122.03606 430 -123.04392 80 -129.03339 70 -146.03624 60 -147.0441 330 -149.05972 50 -161.05983 150 -165.05472 140 -179.07053 130 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1631.7333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O39 -Ontology: Triterpene saponins -INCHIKEY: QNSISMOIISIICW-URUDKTPYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2OC5OC(CO)C(O)C(O)C5O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -113.02312 320 -127.0388 130 -131.03369 330 -143.03377 70 -149.04434 100 -161.04443 140 -179.05516 70 -263.077 160 -281.08749 80 -307.10327 60 -323.09814 70 -337.11392 130 -367.12411 270 -469.15601 260 -499.16675 340 -571.18762 80 -631.2088 1000 -632.21252 180 -703.44232 90 -733.24097 120 -765.44318 170 -766.44635 60 -897.48584 680 -898.48883 250 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1631.7333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O39 -Ontology: Triterpene saponins -INCHIKEY: QNSISMOIISIICW-URUDKTPYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2OC5OC(CO)C(O)C(O)C5O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -113.02311 1000 -115.03877 180 -125.02312 110 -127.0388 360 -131.03369 560 -143.03378 290 -149.04437 80 -161.04445 370 -191.05531 100 -205.07108 210 -263.077 90 -307.10321 200 -337.11392 280 -367.12408 270 -469.15594 100 -471.34732 50 -499.16669 170 -631.20874 80 -633.40082 60 -707.40143 60 -721.41656 70 -747.43298 60 -765.44324 390 -766.44623 120 -839.44421 130 -853.4599 60 -897.48578 360 -898.48975 130 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1631.7333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O39 -Ontology: Triterpene saponins -INCHIKEY: QNSISMOIISIICW-URUDKTPYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2OC5OC(CO)C(O)C(O)C5O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -113.02309 1000 -115.03877 310 -125.02313 180 -127.03878 410 -131.03372 410 -143.0338 210 -161.04445 300 -205.07097 80 -407.33133 80 -707.40173 200 - -NAME: 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol -PRECURSORMZ: 373.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ULZFTGWWPHYLGI-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C(OC2=C(OC)C=C(C=C2OC)CC=C)C -RETENTIONTIME: -CCS: 206.5259851 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.00751 70 -149.02325 60 -164.04691 1000 -165.04974 80 -178.06288 60 -179.07053 300 -225.00726 60 -357.01389 80 - -NAME: 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol -PRECURSORMZ: 373.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ULZFTGWWPHYLGI-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C(OC2=C(OC)C=C(C=C2OC)CC=C)C -RETENTIONTIME: -CCS: 206.5259851 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.00754 60 -135.04396 100 -149.02328 240 -164.04692 1000 -165.04982 80 -178.06273 60 -179.07086 70 -225.00728 70 - -NAME: 4-[2-(2,6-dimethoxy-4-prop-2-enylphenoxy)-1-hydroxypropyl]-2-methoxyphenol -PRECURSORMZ: 373.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ULZFTGWWPHYLGI-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C(OC2=C(OC)C=C(C=C2OC)CC=C)C -RETENTIONTIME: -CCS: 206.5259851 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -121.02827 110 -135.04396 490 -149.02328 1000 -150.02629 70 -163.03914 140 -164.04706 370 -208.97583 100 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1043.543212890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O21 -Ontology: Steroidal glycosides -INCHIKEY: WBBCTOKMKWQACG-AUEPDCJTSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -73.02807 270 -83.01247 160 -85.02811 460 -87.0074 80 -89.02306 310 -95.01249 130 -97.02817 100 -99.00742 140 -99.04382 1000 -101.02308 940 -111.04381 80 -113.02308 610 -119.03363 110 -125.02308 190 -143.03375 90 -159.02884 60 -161.0444 220 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1043.543212890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O21 -Ontology: Steroidal glycosides -INCHIKEY: WBBCTOKMKWQACG-AUEPDCJTSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -73.02808 390 -83.01244 260 -85.02811 850 -87.00737 110 -89.02305 260 -95.01249 170 -97.02816 150 -99.00744 160 -99.04379 1000 -101.02307 870 -111.00735 70 -111.04382 70 -113.02308 540 -119.03365 50 -125.02307 160 -161.04431 70 - -NAME: [5-hydroxy-6-[6-[[14-hydroxy-10,13-dimethyl-17-[1-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 1043.543212890625 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O21 -Ontology: Steroidal glycosides -INCHIKEY: WBBCTOKMKWQACG-AUEPDCJTSA-N -SMILES: O=C(OC1C(OC(OC2C(OC(OC3CC4=CCC5C(CCC6(C)C(CCC56O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C)C4(C)CC3)CC2OC)C)C(O)C1OC)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -73.02808 370 -83.0125 270 -85.02811 1000 -87.00739 130 -95.01249 190 -97.02815 160 -99.00742 130 -99.04382 580 -101.02308 320 -113.0231 170 - -NAME: 2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid -PRECURSORMZ: 353.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O7 -Ontology: Phenylnaphthalenes -INCHIKEY: PBKZJIMGHNPKBJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=C(OC)C1C=2C(=O)C=3C=CC=C(O)C3C(=O)C2O)C -RETENTIONTIME: -CCS: 193.476682 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -266.05844 160 -277.05069 260 -278.05841 1000 -279.06226 190 -281.082 70 -309.07687 430 -310.08035 80 -335.05612 120 - -NAME: 2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid -PRECURSORMZ: 353.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O7 -Ontology: Phenylnaphthalenes -INCHIKEY: PBKZJIMGHNPKBJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=C(OC)C1C=2C(=O)C=3C=CC=C(O)C3C(=O)C2O)C -RETENTIONTIME: -CCS: 193.476682 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -266.0585 240 -277.05057 240 -278.05829 1000 -279.06192 180 -309.07687 60 -335.05606 80 - -NAME: 2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid -PRECURSORMZ: 353.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O7 -Ontology: Phenylnaphthalenes -INCHIKEY: PBKZJIMGHNPKBJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=C(OC)C1C=2C(=O)C=3C=CC=C(O)C3C(=O)C2O)C -RETENTIONTIME: -CCS: 193.476682 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -194.07306 670 -195.07625 60 -219.63342 60 -221.0601 70 -222.06804 150 -238.06328 280 -249.05553 740 -250.0589 80 -264.04276 80 -265.05051 520 -266.05801 320 -277.05066 400 -278.05826 1000 -279.06158 140 -291.02982 80 -292.03745 90 -307.06122 80 - -NAME: 6,18-bis(1-hydroxy-3-methylbut-2-en-1-yl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0?,?.0?,??.0?,?.0??,??.0??,??]docosa-8,14(20)-diene-3,7,15,19-tetrone -PRECURSORMZ: 551.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O10 -Ontology: Naphthopyranones -INCHIKEY: XQJFWXFZEDKVQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(C(=O)C3(OC13)C(O)C=C(C)C)C4OC(C)C2C5C(OC=C6C(=O)C7(OC7C(=O)C645)C(O)C=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.987 120 -78.98458 140 -79.95601 110 -94.97952 1000 -95.04899 60 -96.95883 80 -110.95676 70 -110.97455 460 -191.03423 110 -193.05002 60 -221.08496 60 -229.08682 60 -245.0818 60 -247.09763 60 -257.08188 160 -273.07706 80 -275.09271 220 - -NAME: 6,18-bis(1-hydroxy-3-methylbut-2-en-1-yl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0?,?.0?,??.0?,?.0??,??.0??,??]docosa-8,14(20)-diene-3,7,15,19-tetrone -PRECURSORMZ: 551.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O10 -Ontology: Naphthopyranones -INCHIKEY: XQJFWXFZEDKVQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(C(=O)C3(OC13)C(O)C=C(C)C)C4OC(C)C2C5C(OC=C6C(=O)C7(OC7C(=O)C645)C(O)C=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.987 120 -63.96109 70 -78.98458 140 -79.95602 220 -94.97953 1000 -95.049 80 -96.95884 90 -110.95687 60 -110.97456 460 -123.04398 60 -163.03911 80 -165.05478 60 -191.03438 100 -212.81808 50 -229.08669 100 -245.08173 60 -247.09749 50 -257.08185 120 -275.09262 70 - -NAME: 6,18-bis(1-hydroxy-3-methylbut-2-en-1-yl)-11,22-dimethyl-5,10,17,21-tetraoxaheptacyclo[11.7.2.0?,?.0?,??.0?,?.0??,??.0??,??]docosa-8,14(20)-diene-3,7,15,19-tetrone -PRECURSORMZ: 551.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H32O10 -Ontology: Naphthopyranones -INCHIKEY: XQJFWXFZEDKVQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(C(=O)C3(OC13)C(O)C=C(C)C)C4OC(C)C2C5C(OC=C6C(=O)C7(OC7C(=O)C645)C(O)C=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -61.98701 140 -63.96108 130 -68.99682 70 -78.98459 90 -79.95602 610 -80.96384 70 -93.03331 60 -94.97954 1000 -95.04893 60 -96.95882 120 -107.04899 70 -110.95673 50 -110.97453 440 -119.04903 50 -123.04398 70 -135.04405 70 -147.0442 50 -163.03915 60 - -NAME: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 529.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H42O11 -Ontology: Diterpene glycosides -INCHIKEY: QUCGBWQRLWOVBR-BBJJSLPGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC5OC(CO)C(O)C(O)C5O)CO)C(O)C(O)C12 -RETENTIONTIME: -CCS: 222.3191578 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 90 -71.01243 50 -89.02305 50 -349.20193 1000 -350.20529 200 -529.26526 400 -530.26837 110 - -NAME: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 529.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H42O11 -Ontology: Diterpene glycosides -INCHIKEY: QUCGBWQRLWOVBR-BBJJSLPGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC5OC(CO)C(O)C(O)C5O)CO)C(O)C(O)C12 -RETENTIONTIME: -CCS: 222.3191578 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 310 -71.01244 140 -89.023 100 -101.02304 90 -213.06204 60 -331.19116 100 -349.20181 1000 -350.20517 200 - -NAME: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 529.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H42O11 -Ontology: Diterpene glycosides -INCHIKEY: QUCGBWQRLWOVBR-BBJJSLPGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC5OC(CO)C(O)C(O)C5O)CO)C(O)C(O)C12 -RETENTIONTIME: -CCS: 222.3191578 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01243 1000 -71.01244 360 -85.0281 100 -255.17513 60 -285.18573 230 -349.20163 130 - -NAME: gerberinside -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Coumarin glycosides -INCHIKEY: DXBGTODWNFZHCD-LMXXTMHSSA-N -SMILES: O=C1OC2=CC=CC(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C -RETENTIONTIME: -CCS: 179.6588901 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.049 50 -149.05978 140 -175.03911 1000 -176.04256 100 -217.05009 190 -255.23297 50 -337.20581 50 -339.19992 610 - -NAME: gerberinside -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Coumarin glycosides -INCHIKEY: DXBGTODWNFZHCD-LMXXTMHSSA-N -SMILES: O=C1OC2=CC=CC(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C -RETENTIONTIME: -CCS: 179.6588901 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -96.95885 60 -107.049 130 -131.0491 220 -149.05975 200 -175.03911 1000 -176.04254 110 -183.01129 140 -217.05019 150 -339.19989 600 - -NAME: gerberinside -PRECURSORMZ: 337.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O8 -Ontology: Coumarin glycosides -INCHIKEY: DXBGTODWNFZHCD-LMXXTMHSSA-N -SMILES: O=C1OC2=CC=CC(=C2C(OC3OC(CO)C(O)C(O)C3O)=C1)C -RETENTIONTIME: -CCS: 179.6588901 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 70 -79.956 50 -96.95885 140 -107.049 420 -130.04126 70 -131.04909 1000 -132.05247 90 -145.06482 60 -149.05974 170 -175.03915 500 -183.01135 920 -197.02722 120 -339.19977 60 - -NAME: (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoic acid -PRECURSORMZ: 295.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O4 -Ontology: Sesquiterpenoids -INCHIKEY: RCKDDMWGRIYLCN-WRHFRISWSA-N -SMILES: O=C(O)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -81.06965 140 -96.95884 100 -125.05961 1000 -126.06291 70 -293.17932 110 -294.18253 60 -297.1528 210 - -NAME: (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoic acid -PRECURSORMZ: 295.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O4 -Ontology: Sesquiterpenoids -INCHIKEY: RCKDDMWGRIYLCN-WRHFRISWSA-N -SMILES: O=C(O)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.04887 100 -81.06963 320 -83.04888 70 -96.95883 720 -98.95458 60 -124.05181 120 -125.05962 1000 -126.06304 70 -183.0112 120 -221.15448 70 -293.17935 140 -294.18253 70 -297.15305 510 - -NAME: (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoic acid -PRECURSORMZ: 295.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C17H28O4 -Ontology: Sesquiterpenoids -INCHIKEY: RCKDDMWGRIYLCN-WRHFRISWSA-N -SMILES: O=C(O)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.04888 60 -79.95601 120 -96.95884 1000 -98.95461 90 -183.01128 520 -197.02725 90 - -NAME: 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Benzofuranones -INCHIKEY: GYCHRCQMZRMPJA-UHFFFAOYSA-N -SMILES: O=C1OC(C=2C(O)=CC=CC2O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -109.02823 1000 -110.03153 60 -161.02344 70 -183.08073 190 -199.07582 180 -209.0603 330 -225.05528 50 -227.07103 1000 -228.07431 150 -271.06137 690 -272.06467 110 - -NAME: 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Benzofuranones -INCHIKEY: GYCHRCQMZRMPJA-UHFFFAOYSA-N -SMILES: O=C1OC(C=2C(O)=CC=CC2O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -109.02823 1000 -110.03157 60 -131.04903 80 -159.04416 90 -181.06503 70 -183.08076 290 -199.07582 230 -209.0603 440 -210.06346 60 -225.0553 60 -227.07101 460 -228.07436 70 -271.06125 80 - -NAME: 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one -PRECURSORMZ: 271.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Benzofuranones -INCHIKEY: GYCHRCQMZRMPJA-UHFFFAOYSA-N -SMILES: O=C1OC(C=2C(O)=CC=CC2O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -65.03828 180 -67.01756 80 -109.02824 1000 -110.03158 50 -131.04901 530 -157.06497 90 -159.04416 60 -159.08051 60 -181.06512 170 -183.08081 180 -199.07584 130 -209.06029 430 -210.06361 60 -225.0555 60 -227.07108 70 - -NAME: norlichexanthone -PRECURSORMZ: 257.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C14H10O5 -Ontology: Xanthones -INCHIKEY: AQZHBCDRWFMXIN-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=CC(O)=CC(=C13)C -RETENTIONTIME: -CCS: 157.5269306 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -257.04529 1000 -258.04874 150 - -NAME: norlichexanthone -PRECURSORMZ: 257.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C14H10O5 -Ontology: Xanthones -INCHIKEY: AQZHBCDRWFMXIN-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=CC(O)=CC(=C13)C -RETENTIONTIME: -CCS: 157.5269306 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -213.05515 140 -257.04529 1000 -258.04874 160 - -NAME: norlichexanthone -PRECURSORMZ: 257.0455322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C14H10O5 -Ontology: Xanthones -INCHIKEY: AQZHBCDRWFMXIN-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=CC(O)=CC(=C13)C -RETENTIONTIME: -CCS: 157.5269306 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -105.03328 50 -149.02336 330 -157.06493 220 -161.05988 60 -185.06004 260 -189.05496 150 -213.05518 1000 -214.05849 140 -215.03452 220 -257.0455 640 -258.04901 110 - -NAME: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol -PRECURSORMZ: 223.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O4 -Ontology: Cinnamyl alcohols -INCHIKEY: MCAIMPGCWVIODY-PHTUBKJSSA-N -SMILES: OC1=CC=CC(C=CC(O)C(O)C)=C1CO -RETENTIONTIME: -CCS: 163.2404111 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -131.04912 420 -143.04913 540 -144.05251 50 -149.05977 510 -151.07541 170 -161.05983 1000 -162.06319 110 -177.05489 300 -179.07053 140 -223.02795 210 - -NAME: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol -PRECURSORMZ: 223.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O4 -Ontology: Cinnamyl alcohols -INCHIKEY: MCAIMPGCWVIODY-PHTUBKJSSA-N -SMILES: OC1=CC=CC(C=CC(O)C(O)C)=C1CO -RETENTIONTIME: -CCS: 163.2404111 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -119.04905 90 -131.04909 1000 -132.0524 90 -133.06473 100 -143.04909 750 -144.05246 80 -149.05972 400 -151.07535 140 -159.04422 60 -161.0598 680 -162.06314 70 -177.05492 290 -223.02797 210 - -NAME: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol -PRECURSORMZ: 223.0975799560547 -PRECURSORTYPE: [M-H]- -FORMULA: C12H16O4 -Ontology: Cinnamyl alcohols -INCHIKEY: MCAIMPGCWVIODY-PHTUBKJSSA-N -SMILES: OC1=CC=CC(C=CC(O)C(O)C)=C1CO -RETENTIONTIME: -CCS: 163.2404111 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -74.98944 80 -119.0491 80 -130.04129 130 -131.04907 1000 -132.05238 90 -133.06471 100 -143.0491 470 -144.05247 50 -149.00848 50 -149.05974 100 -161.05988 80 - -NAME: [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 359.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: BIHIEAXOTSXYAE-UGCGOONYSA-N -SMILES: O=C(OC1C(=CC(=O)C=C(C)CC2OC(=O)C(=C)C2C1O)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -99.04378 1000 -110.95667 50 -135.08034 150 -147.08037 60 -197.09631 140 -215.10719 80 - -NAME: [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 359.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: BIHIEAXOTSXYAE-UGCGOONYSA-N -SMILES: O=C(OC1C(=CC(=O)C=C(C)CC2OC(=O)C(=C)C2C1O)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -99.04383 1000 -110.9567 60 -135.08025 160 -147.08037 70 -197.09644 100 - -NAME: [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 359.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: BIHIEAXOTSXYAE-UGCGOONYSA-N -SMILES: O=C(OC1C(=CC(=O)C=C(C)CC2OC(=O)C(=C)C2C1O)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -67.01755 50 -69.03318 100 -99.04384 1000 -107.04893 90 -110.95673 150 -133.06464 120 -135.08032 170 -147.08037 130 - -NAME: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3,10-dihydroxy-4,9-dioxo-1,2,7,8-tetrahydrotricyclo[6.2.2.02,7]dodeca-3,9-diene-3,10-dicarboxylate -PRECURSORMZ: 875.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O22 -Ontology: Phenolic glycosides -INCHIKEY: ZVIWXYIZIRJDPV-LOOBPLDSSA-N -SMILES: O=C(OCC=1C=CC=C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(O)C(=O)C=CC4C5C=CC(C(=O)C5(O)C(=O)OCC=6C=CC=C(O)C6OC7OC(CO)C(O)C(O)C7O)C43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF017992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -81.03323 490 -109.02823 930 -121.02826 90 -122.0361 90 -136.0155 60 -139.03893 820 -140.04228 50 -153.0183 1000 -154.02155 60 -175.07553 110 -187.03925 70 -191.07053 90 -201.05498 320 -203.07063 350 -217.05008 70 -219.06569 530 -220.06911 60 -231.0659 100 -245.04526 180 -263.05606 150 -301.09271 90 - -NAME: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3,10-dihydroxy-4,9-dioxo-1,2,7,8-tetrahydrotricyclo[6.2.2.02,7]dodeca-3,9-diene-3,10-dicarboxylate -PRECURSORMZ: 875.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O22 -Ontology: Phenolic glycosides -INCHIKEY: ZVIWXYIZIRJDPV-LOOBPLDSSA-N -SMILES: O=C(OCC=1C=CC=C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(O)C(=O)C=CC4C5C=CC(C(=O)C5(O)C(=O)OCC=6C=CC=C(O)C6OC7OC(CO)C(O)C(O)C7O)C43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF017993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -81.03323 580 -109.02822 1000 -121.02824 110 -122.03609 130 -136.01549 50 -137.02335 50 -139.03889 530 -143.04913 60 -153.01828 380 -175.07539 90 -191.07056 80 -201.05496 330 -203.07079 150 -219.06577 180 -245.04538 60 - -NAME: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3,10-dihydroxy-4,9-dioxo-1,2,7,8-tetrahydrotricyclo[6.2.2.02,7]dodeca-3,9-diene-3,10-dicarboxylate -PRECURSORMZ: 875.2251586914062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O22 -Ontology: Phenolic glycosides -INCHIKEY: ZVIWXYIZIRJDPV-LOOBPLDSSA-N -SMILES: O=C(OCC=1C=CC=C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(O)C(=O)C=CC4C5C=CC(C(=O)C5(O)C(=O)OCC=6C=CC=C(O)C6OC7OC(CO)C(O)C(O)C7O)C43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF017994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -81.03323 410 -93.0333 70 -108.02039 80 -109.02823 1000 -110.03153 50 -121.02823 130 -122.03605 140 -123.04388 50 -137.02328 120 -139.03893 150 -143.04915 100 -201.0551 160 - -NAME: (1S,3R,8R,10S,11R,12S,14S,16R)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-4-en-14-yl acetate -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Naphthofurans -INCHIKEY: YOELDOOOBJSHSZ-SRFZOMHBSA-N -SMILES: O=C1OC2C(=C1C)C3OC43CCC5C(C)(C)C(OC(=O)C)CC(OC(=O)C)C5(C)C4C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01244 700 -61.98698 50 -79.956 190 -80.96382 150 -94.97952 700 -96.95882 1000 -110.9567 60 -110.97453 380 -126.95172 60 -238.87859 150 -297.15298 90 -311.1687 660 -312.17206 220 -327.19662 80 -387.21777 60 -401.1608 60 -433.18823 50 - -NAME: (1S,3R,8R,10S,11R,12S,14S,16R)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-4-en-14-yl acetate -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Naphthofurans -INCHIKEY: YOELDOOOBJSHSZ-SRFZOMHBSA-N -SMILES: O=C1OC2C(=C1C)C3OC43CCC5C(C)(C)C(OC(=O)C)CC(OC(=O)C)C5(C)C4C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 640 -79.956 340 -80.96384 180 -94.97952 690 -96.95882 1000 -110.95677 60 -110.97455 360 -213.54547 90 -238.87862 150 -297.15292 70 -311.16858 550 -312.17197 190 - -NAME: (1S,3R,8R,10S,11R,12S,14S,16R)-12-(acetyloxy)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-4-en-14-yl acetate -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Naphthofurans -INCHIKEY: YOELDOOOBJSHSZ-SRFZOMHBSA-N -SMILES: O=C1OC2C(=C1C)C3OC43CCC5C(C)(C)C(OC(=O)C)CC(OC(=O)C)C5(C)C4C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 520 -79.95601 660 -80.96383 190 -94.97952 630 -96.95882 1000 -110.97453 310 -136.93889 70 -179.88174 70 -183.01129 460 -238.87854 110 -289.05408 50 -311.16885 70 - -NAME: 3-O-methylfunicone -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: Aryl-phenylketones -INCHIKEY: WGLRJONCGNNMKL-VOTSOKGWSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=COC(C=CC)=C(OC)C2=O -RETENTIONTIME: -CCS: 213.2514725 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 58 -59.01244 580 -61.98698 230 -63.96106 70 -68.9968 80 -78.98454 100 -79.95599 90 -94.9795 140 -96.9588 380 -118.94079 210 -123.00751 350 -123.0439 70 -134.01094 60 -135.04407 70 -137.02315 50 -138.03101 230 -153.05457 60 -166.02617 1000 -170.02104 230 -189.05498 130 -191.10696 210 -193.01355 60 -205.05002 160 -209.11751 60 -233.04504 60 -238.03802 70 -243.06601 50 -248.03249 190 -253.06192 90 -254.03304 60 -255.04108 100 -257.08176 50 -261.04037 50 -263.05612 240 -271.0611 60 -280.04794 80 -282.02808 870 -282.99493 80 -284.09274 60 -296.09253 80 -297.05161 520 -299.02612 90 -302.06653 70 -309.0513 50 -310.02316 160 -310.07199 230 -313.03577 90 -313.07166 50 -315.16031 60 -325.04675 620 -328.05844 60 -340.05884 80 -341.07892 170 -342.07797 110 -342.1012 120 -343.15488 220 -345.17056 260 -355.08243 230 -357.07312 110 - -NAME: 3-O-methylfunicone -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: Aryl-phenylketones -INCHIKEY: WGLRJONCGNNMKL-VOTSOKGWSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=COC(C=CC)=C(OC)C2=O -RETENTIONTIME: -CCS: 213.2514725 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -59.01244 650 -61.98696 280 -63.96108 80 -68.99684 90 -78.9846 80 -79.95601 130 -94.97947 150 -96.95878 470 -118.9408 240 -123.00752 1000 -123.04384 130 -135.04395 50 -137.02324 140 -138.03105 290 -166.0262 440 -170.02115 260 -188.0108 150 -189.05495 80 -190.02644 110 -191.10693 280 -193.01352 100 -205.04996 120 -213.99815 100 -214.00125 100 -217.01353 80 -229.08667 70 -238.03806 150 -243.06601 100 -248.03253 150 -254.03319 150 -255.0412 90 -261.04019 60 -271.06137 80 -280.04773 120 -282.02802 700 -282.99518 80 -285.04034 60 -297.05164 80 -310.02304 360 -310.07202 220 -313.03534 50 -315.16 70 -325.04675 190 -340.05884 160 -343.15479 180 -355.08261 60 - -NAME: 3-O-methylfunicone -PRECURSORMZ: 387.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O8 -Ontology: Aryl-phenylketones -INCHIKEY: WGLRJONCGNNMKL-VOTSOKGWSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=COC(C=CC)=C(OC)C2=O -RETENTIONTIME: -CCS: 213.2514725 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01245 290 -61.987 170 -63.96106 70 -68.99682 120 -79.95601 160 -94.97954 100 -96.9588 330 -118.94084 130 -121.02821 80 -122.03612 50 -123.00753 1000 -123.04395 120 -137.02325 160 -187.00284 120 -190.02634 120 -191.10692 60 -217.01363 110 -221.0351 80 -239.00952 70 -282.02814 50 -339.05093 50 - -NAME: (2R,3R,4S,5S,6R)-2-[[(4aS,5S,6aS,6bR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1075.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H88O22 -Ontology: Triterpene saponins -INCHIKEY: OWRMMXDXVOHFNG-LLJXEUITSA-N -SMILES: OCC1OC(OCC23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(COC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -83.01247 110 -85.02811 320 -87.00739 70 -89.02304 540 -95.01247 60 -96.95879 120 -97.02815 90 -99.00742 140 -101.02306 1000 -113.02312 550 -119.03374 90 -125.0232 220 -131.03378 170 -143.03383 180 -149.04442 120 -159.02881 120 -161.04453 560 -191.05528 80 -233.06619 100 -245.06624 50 -619.42151 240 -620.42535 80 -781.47552 90 -943.52734 90 - -NAME: (2R,3R,4S,5S,6R)-2-[[(4aS,5S,6aS,6bR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1075.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H88O22 -Ontology: Triterpene saponins -INCHIKEY: OWRMMXDXVOHFNG-LLJXEUITSA-N -SMILES: OCC1OC(OCC23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(COC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -83.01248 220 -85.02811 670 -87.00739 100 -89.02304 400 -95.01244 100 -96.9588 220 -97.02818 150 -99.00739 200 -101.02307 1000 -111.00742 70 -113.02312 510 -125.02319 240 -131.03375 120 -143.03381 110 -161.04448 150 - -NAME: (2R,3R,4S,5S,6R)-2-[[(4aS,5S,6aS,6bR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1075.5694580078123 -PRECURSORTYPE: [M-H]- -FORMULA: C53H88O22 -Ontology: Triterpene saponins -INCHIKEY: OWRMMXDXVOHFNG-LLJXEUITSA-N -SMILES: OCC1OC(OCC23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(COC9OCC(O)C(O)C9O)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95596 150 -83.01247 360 -85.02814 1000 -87.00742 190 -95.01245 140 -96.95882 540 -97.02815 240 -99.00742 200 -101.02309 450 -113.02312 200 -125.02313 150 - -NAME: methyl 2-benzamido-3-phenylpropanoate -PRECURSORMZ: 282.1135559082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: BRQQPHKRRCUYLA-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=CC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 176.2967287 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -250.08719 110 -283.26407 1000 -284.26749 80 - -NAME: methyl 2-benzamido-3-phenylpropanoate -PRECURSORMZ: 282.1135559082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: BRQQPHKRRCUYLA-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=CC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 176.2967287 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -131.03641 110 -250.08707 70 -283.2641 1000 -284.26755 80 - -NAME: methyl 2-benzamido-3-phenylpropanoate -PRECURSORMZ: 282.1135559082031 -PRECURSORTYPE: [M-H]- -FORMULA: C17H17NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: BRQQPHKRRCUYLA-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=CC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 176.2967287 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -79.95596 160 -96.95878 940 -98.95462 60 -115.0414 230 -116.04929 1000 -131.03639 240 -132.04425 550 -183.01132 300 -195.08081 70 -197.02701 480 -219.65201 110 -219.66364 130 -267.07855 120 -283.2645 60 - -NAME: [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Naphthofurans -INCHIKEY: CMIGVNMYXBHBKY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=O)OCC2(O)C3(C)CCCC(C)(CO)C13)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 320 -61.98698 260 -78.98455 160 -94.97951 190 -96.95881 110 -121.02827 1000 -122.03161 80 -137.02322 100 -263.12888 60 -389.00165 190 - -NAME: [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Naphthofurans -INCHIKEY: CMIGVNMYXBHBKY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=O)OCC2(O)C3(C)CCCC(C)(CO)C13)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 480 -61.98698 430 -63.96109 90 -74.02341 60 -78.98456 260 -79.95598 70 -83.0489 70 -93.03323 60 -94.97951 290 -96.95882 200 -121.02829 1000 -122.03162 80 -137.02324 100 -213.95927 90 -263.12875 80 -389.00153 110 - -NAME: [9b-hydroxy-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-1,3a,4,5,5a,7,8,9-octahydrobenzo[e][2]benzofuran-5-yl] benzoate -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Naphthofurans -INCHIKEY: CMIGVNMYXBHBKY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=O)OCC2(O)C3(C)CCCC(C)(CO)C13)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 850 -61.98699 1000 -63.96108 440 -74.02338 80 -78.98455 430 -79.95601 380 -81.0332 70 -83.04891 130 -92.04926 160 -93.03329 230 -94.97951 660 -96.95883 630 -98.95463 140 -121.02827 610 -123.04391 90 -183.01138 110 -201.05508 50 -203.03442 70 -289.05392 60 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -353.06668 1000 -354.07004 190 -365.06628 70 -383.077 760 -384.08066 150 -395.07706 60 -413.08768 100 -425.08795 80 -443.09805 230 -444.10147 50 -473.10864 170 -503.1199 60 -563.14093 160 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -212.78596 90 -296.06882 110 -297.0766 330 -311.05615 100 -323.05612 110 -324.06287 70 -325.07153 300 -326.07498 50 -337.07196 90 -353.06662 1000 -354.07007 180 -365.06659 180 -383.07706 610 -384.08051 130 -395.07675 70 -413.08795 60 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.140625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -93.03326 120 -117.03335 420 -119.04897 80 -135.04395 200 -161.02338 180 -163.03911 110 -175.03908 140 -177.05475 110 -203.03433 60 -267.06628 60 -281.04541 70 -282.05316 120 -283.06085 220 -295.06097 430 -296.0679 210 -297.0766 1000 -298.08026 160 -307.06091 130 -309.07672 160 -323.05566 100 -325.07172 110 -337.07181 70 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: Furanochromones -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01243 360 -71.01246 270 -78.98455 60 -79.95598 70 -85.02812 80 -89.02304 140 -94.97948 490 -96.95879 80 -101.02306 170 -110.95672 60 -110.97446 200 -113.02312 110 -152.98524 80 -165.01833 60 -257.08173 1000 -258.08508 150 -275.09262 220 -283.26404 200 -437.14548 60 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: Furanochromones -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01243 530 -71.01246 320 -78.98454 80 -79.95598 200 -80.96381 70 -85.02813 120 -89.02303 90 -94.97948 690 -96.95879 170 -101.02307 110 -110.9567 80 -110.97446 280 -113.02309 70 -152.98524 60 -165.0183 100 -217.0499 120 -239.07095 110 -257.08173 1000 -258.08505 150 -275.09253 150 -283.26404 200 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: Furanochromones -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01243 720 -63.96106 80 -65.00189 60 -71.01247 350 -78.98455 100 -79.95597 770 -80.9638 120 -83.01249 110 -85.02811 120 -94.97948 1000 -96.95878 320 -110.95672 120 -110.97447 390 -129.06973 150 -165.01836 70 -173.05984 80 -217.04996 200 -239.07098 260 -241.05043 80 -257.08173 290 - -NAME: 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol -PRECURSORMZ: 299.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O6 -Ontology: Benzyl alcohols -INCHIKEY: MAQMWSUGBCIGLJ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC(O)C(O)(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 177.4809047 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.956 150 -153.05458 1000 -154.05785 80 -163.04265 70 -165.05472 250 -235.06421 130 -284.03928 80 -297.15298 130 -298.15622 140 -299.11356 330 -300.11707 50 - -NAME: 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol -PRECURSORMZ: 299.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O6 -Ontology: Benzyl alcohols -INCHIKEY: MAQMWSUGBCIGLJ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC(O)C(O)(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 177.4809047 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.956 200 -80.96384 50 -153.05463 1000 -154.05789 80 -163.04257 70 -165.0547 190 -183.01126 50 -297.1528 70 -298.15604 80 - -NAME: 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol -PRECURSORMZ: 299.1499938964844 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O6 -Ontology: Benzyl alcohols -INCHIKEY: MAQMWSUGBCIGLJ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC(O)C(O)(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 177.4809047 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -79.95602 570 -80.96384 220 -97.02819 390 -106.97958 90 -107.04897 90 -109.06465 80 -111.04388 120 -123.04391 70 -135.04399 120 -137.0596 100 -151.03906 80 -153.05458 1000 -154.0578 80 -163.04268 90 -165.05473 150 -183.01129 360 -184.01436 120 -185.00731 60 - -NAME: (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate -PRECURSORMZ: 561.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O10 -Ontology: Diterpenoids -INCHIKEY: JQCBBCVOQHOGTI-HROOPKDASA-N -SMILES: O=C(OC1C2C(=O)C3(C)C(OC(=O)C)C4C(OC(=O)CCC)C(C)CC4(OC(=O)C)C(=O)C3(C)C2CC1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01242 1000 -61.98695 880 -78.98451 80 -79.95593 70 -87.04375 360 -89.02301 70 -92.92664 50 -94.97946 400 -96.95877 640 -110.95669 170 -110.97453 100 -121.02819 180 -200.94426 60 -212.81346 110 -248.07986 70 -255.23267 460 -256.23621 70 -260.87311 200 -283.26401 450 -284.26752 70 -325.18396 100 -353.06638 100 -383.07718 80 - -NAME: (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate -PRECURSORMZ: 561.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O10 -Ontology: Diterpenoids -INCHIKEY: JQCBBCVOQHOGTI-HROOPKDASA-N -SMILES: O=C(OC1C2C(=O)C3(C)C(OC(=O)C)C4C(OC(=O)CCC)C(C)CC4(OC(=O)C)C(=O)C3(C)C2CC1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01242 1000 -61.98695 880 -78.98455 80 -79.95593 160 -87.04375 320 -89.02301 60 -94.97947 410 -96.95876 730 -110.95664 160 -110.97436 90 -121.02817 140 -212.81631 160 -255.2327 360 -260.87326 250 -283.26401 310 -325.18399 90 -353.06659 80 - -NAME: (1R,3aR,3bS,4aR,6S,7S,7aR,8R,8aR,9aR)-1,4a,8-tris(acetyloxy)-2,2,3b,6,8a-pentamethyl-4,9-dioxo-tetradecahydro-1H-cyclopenta[a]s-indacen-7-yl butanoate -PRECURSORMZ: 561.2705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O10 -Ontology: Diterpenoids -INCHIKEY: JQCBBCVOQHOGTI-HROOPKDASA-N -SMILES: O=C(OC1C2C(=O)C3(C)C(OC(=O)C)C4C(OC(=O)CCC)C(C)CC4(OC(=O)C)C(=O)C3(C)C2CC1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01243 730 -61.98695 1000 -63.96104 70 -79.95596 390 -80.96381 60 -87.0438 160 -94.97947 370 -96.95875 770 -110.95664 120 -110.97443 90 -118.94076 180 -184.00066 60 -260.87292 60 - -NAME: 2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 534.401123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H57NO8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FZSYYVOKNJZJTF-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)CCCCCCCCCCCCCCCCC(O)C(N)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 1000 -71.01246 550 -73.02812 80 -83.01248 60 -85.02812 130 -89.02304 500 -101.02306 510 -113.0231 210 -119.03373 170 - -NAME: 2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 534.401123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H57NO8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FZSYYVOKNJZJTF-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)CCCCCCCCCCCCCCCCC(O)C(N)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 1000 -71.01246 470 -83.01248 50 -85.02811 120 -89.02304 240 -101.02307 230 -113.0231 120 - -NAME: 2-(21-amino-3,20-dihydroxydocosan-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 534.401123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H57NO8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: FZSYYVOKNJZJTF-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)CCCCCCCCCCCCCCCCC(O)C(N)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -55.01753 50 -59.01245 1000 -71.01246 410 -85.02814 110 - -NAME: [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate -PRECURSORMZ: 649.3229370117188 -PRECURSORTYPE: [M-H]- -FORMULA: C34H50O12 -Ontology: Pentacarboxylic acids and derivatives -INCHIKEY: IXFPJGBNCFXKPI-YBFXNURJSA-N -SMILES: O=C(OC1C(=C2C3OC(=O)C(O)(C)C3(O)C(OC(=O)CCC)CC(OC(=O)C)(C)C2C1OC(=O)CCCCCCC)C)C(=CC)C -RETENTIONTIME: -CCS: 231.5333011 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 50 -87.04379 1000 -94.97948 120 -99.04382 60 -110.9745 60 -143.10657 50 - -NAME: [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate -PRECURSORMZ: 649.3229370117188 -PRECURSORTYPE: [M-H]- -FORMULA: C34H50O12 -Ontology: Pentacarboxylic acids and derivatives -INCHIKEY: IXFPJGBNCFXKPI-YBFXNURJSA-N -SMILES: O=C(OC1C(=C2C3OC(=O)C(O)(C)C3(O)C(OC(=O)CCC)CC(OC(=O)C)(C)C2C1OC(=O)CCCCCCC)C)C(=CC)C -RETENTIONTIME: -CCS: 231.5333011 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 50 -87.04381 1000 -94.97948 150 -110.9745 80 - -NAME: [6-acetyloxy-4-butanoyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(E)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] octanoate -PRECURSORMZ: 649.3229370117188 -PRECURSORTYPE: [M-H]- -FORMULA: C34H50O12 -Ontology: Pentacarboxylic acids and derivatives -INCHIKEY: IXFPJGBNCFXKPI-YBFXNURJSA-N -SMILES: O=C(OC1C(=C2C3OC(=O)C(O)(C)C3(O)C(OC(=O)CCC)CC(OC(=O)C)(C)C2C1OC(=O)CCCCCCC)C)C(=CC)C -RETENTIONTIME: -CCS: 231.5333011 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 80 -79.95598 170 -87.04381 1000 -94.97949 240 -96.9588 90 -110.9745 130 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Stilbenes -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.07579 1000 -212.07912 150 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Stilbenes -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.06485 70 -211.07581 1000 -212.07912 140 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Stilbenes -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -165.07002 80 -167.0856 260 -169.06491 910 -170.06822 100 -209.06012 50 -211.07581 1000 -212.07918 140 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpenoids -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -89.02306 370 -89.04147 90 -95.0125 90 -97.02818 120 -99.00744 80 -101.02309 1000 -113.02312 750 -119.03375 280 -125.02322 220 -131.0338 410 -143.03386 250 -149.04446 80 -155.03389 60 -159.02885 60 -161.04456 480 -179.05522 220 -191.05534 60 -221.06619 150 -249.06136 50 -263.07733 50 -275.07727 420 -531.36981 60 -663.4118 970 -664.41534 310 -807.45422 150 -808.45782 50 -825.46478 860 -826.46851 330 -827.47156 50 -969.50671 120 -970.51044 50 -987.51746 880 -988.52124 410 -989.52344 80 -1119.55957 70 -1149.56909 410 -1150.5719 220 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpenoids -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -89.02307 290 -89.04145 100 -95.01248 140 -97.02818 140 -99.0074 110 -101.02308 1000 -113.02312 760 -119.03375 140 -125.02316 160 -131.03378 370 -143.03387 100 -161.04449 190 -275.0773 80 -489.35825 70 -499.34283 100 -663.41187 140 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.612060546875 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: Triterpenoids -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -89.04147 210 -95.01247 580 -97.02812 560 -99.0074 70 -101.02306 1000 -113.02307 950 -125.02328 120 -219.75145 150 -268.94287 130 -402.92828 70 -499.34348 180 - -NAME: 3-methyl-8,10,20,22-tetraoxa-3-azapentacyclo[15.7.0.0?,??.0?,??.0??,??]tetracosa-1(17),5,7(11),12,18,23-hexaen-14-one -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Benzodioxoles -INCHIKEY: HXCUIEYBVCYJPX-UHFFFAOYSA-N -SMILES: O=C1C2=CC=3OCOC3C=C2CN(C)CC4=CC=5OCOC5C=C4CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -94.97952 50 -96.95876 1000 -110.97442 80 -118.94072 70 -182.90312 130 -200.91376 220 -216.90884 120 -238.89085 150 -283.26404 80 -351.22073 180 -353.19879 110 -353.21625 140 - -NAME: 3-methyl-8,10,20,22-tetraoxa-3-azapentacyclo[15.7.0.0?,??.0?,??.0??,??]tetracosa-1(17),5,7(11),12,18,23-hexaen-14-one -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Benzodioxoles -INCHIKEY: HXCUIEYBVCYJPX-UHFFFAOYSA-N -SMILES: O=C1C2=CC=3OCOC3C=C2CN(C)CC4=CC=5OCOC5C=C4CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -80.96381 60 -96.95877 1000 -118.94079 120 -182.90303 60 -351.22095 60 -353.21893 100 - -NAME: 3-methyl-8,10,20,22-tetraoxa-3-azapentacyclo[15.7.0.0?,??.0?,??.0??,??]tetracosa-1(17),5,7(11),12,18,23-hexaen-14-one -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Benzodioxoles -INCHIKEY: HXCUIEYBVCYJPX-UHFFFAOYSA-N -SMILES: O=C1C2=CC=3OCOC3C=C2CN(C)CC4=CC=5OCOC5C=C4CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95599 100 -80.96383 80 -96.95877 1000 -118.9408 170 -197.02702 60 - -NAME: (5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Oxocins -INCHIKEY: MKPZLFSGCUYQEY-IAROGAJJSA-N -SMILES: O=C1OC(C)CC(O)C=CC(O)C=C1 -RETENTIONTIME: -CCS: 146.5390923 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.0646 50 -151.03893 100 -153.01823 60 -195.13835 140 -196.0244 110 -197.02742 190 -197.15401 50 -199.13345 120 -199.16965 1000 - -NAME: (5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Oxocins -INCHIKEY: MKPZLFSGCUYQEY-IAROGAJJSA-N -SMILES: O=C1OC(C)CC(O)C=CC(O)C=C1 -RETENTIONTIME: -CCS: 146.5390923 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01245 80 -61.98697 60 -71.01246 90 -79.95597 90 -96.95877 80 -108.0204 130 -109.02815 160 -109.06463 90 -110.95667 90 -133.06471 100 -135.04401 60 -136.01541 60 -151.03899 170 -152.04219 60 -153.01823 90 -165.00351 50 -181.00079 50 -195.13821 200 -196.0244 90 -196.14166 50 -197.0273 350 -199.00629 50 -199.13336 110 -199.16953 1000 - -NAME: (5E,8Z)-4,7-dihydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Oxocins -INCHIKEY: MKPZLFSGCUYQEY-IAROGAJJSA-N -SMILES: O=C1OC(C)CC(O)C=CC(O)C=C1 -RETENTIONTIME: -CCS: 146.5390923 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -57.0332 120 -59.01244 290 -61.98695 260 -65.00184 140 -69.03321 150 -71.01245 230 -71.04885 80 -79.95598 1000 -80.02538 70 -80.96384 110 -81.03323 110 -83.0125 140 -83.04887 70 -91.01758 160 -93.03324 180 -95.01251 130 -95.0489 60 -95.93317 90 -96.95878 330 -97.02814 100 -101.05946 60 -102.94581 80 -107.01253 60 -107.04889 90 -108.02039 680 -109.02383 100 -109.02812 520 -109.06458 90 -110.95667 220 -110.97444 80 -110.98971 70 -123.0074 130 -125.02316 100 -126.90377 60 -133.06467 720 -135.00752 140 -135.04395 190 -136.01552 60 -137.02325 60 -151.03903 140 -152.96696 170 -153.01817 60 -156.89372 140 -167.99287 100 -195.13814 60 -197.02716 380 -199.16949 110 - -NAME: [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate -PRECURSORMZ: 479.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O8S2 -Ontology: Phenylsulfates -INCHIKEY: NGWLEVXPPLCHNC-UHFFFAOYSA-N -SMILES: O=S(=O)(O)OC=1C=C(OS(=O)(=O)O)C=C(C1)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98697 50 -79.95596 60 -96.95879 920 -110.97449 60 -124.97202 60 -160.841 120 -170.9959 80 -216.89635 70 -238.87851 130 -241.0022 130 -358.81442 80 -380.81021 100 -398.80765 60 -399.22107 1000 -400.22433 90 -437.2211 140 -439.20093 80 -479.17804 200 -479.28299 90 -480.28259 50 -481.21173 570 -481.29752 80 - -NAME: [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate -PRECURSORMZ: 479.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O8S2 -Ontology: Phenylsulfates -INCHIKEY: NGWLEVXPPLCHNC-UHFFFAOYSA-N -SMILES: O=S(=O)(O)OC=1C=C(OS(=O)(=O)O)C=C(C1)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95599 130 -96.95879 1000 -110.97446 50 -160.84108 110 -213.26552 90 -216.89626 80 -238.87846 230 -358.81509 80 -399.2207 980 -400.22418 120 -437.22174 320 -439.20056 210 -481.21173 110 - -NAME: [3-(13-methyltetradecyl)-5-sulfooxyphenyl] hydrogen sulfate -PRECURSORMZ: 479.1778869628906 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O8S2 -Ontology: Phenylsulfates -INCHIKEY: NGWLEVXPPLCHNC-UHFFFAOYSA-N -SMILES: O=S(=O)(O)OC=1C=C(OS(=O)(=O)O)C=C(C1)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -79.956 370 -96.95879 1000 -136.93886 140 -152.91638 50 -201.99359 210 -215.00146 50 -238.87843 250 -239.99434 70 -319.26422 70 -399.22113 100 - -NAME: 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 189.06695556640622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: LJONQULKOKMKBR-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC=2C=CC=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95599 1000 -80.96382 220 -125.94386 60 -145.03954 180 -188.93486 60 -189.06615 90 - -NAME: 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 189.06695556640622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: LJONQULKOKMKBR-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC=2C=CC=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -79.95599 1000 -80.96383 160 -145.03954 110 - -NAME: 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 189.06695556640622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: LJONQULKOKMKBR-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC=2C=CC=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -79.956 1000 -80.96384 100 - -NAME: aspernigrin A -PRECURSORMZ: 227.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12N2O2 -Ontology: Nicotinamides -INCHIKEY: RUUZDCZRFRLJFC-UHFFFAOYSA-N -SMILES: O=C1C=C(NC=C1C(=N)O)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 161.8376653 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -184.07584 930 -185.07925 90 -227.08211 1000 -228.06613 140 -228.08553 130 - -NAME: aspernigrin A -PRECURSORMZ: 227.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12N2O2 -Ontology: Nicotinamides -INCHIKEY: RUUZDCZRFRLJFC-UHFFFAOYSA-N -SMILES: O=C1C=C(NC=C1C(=N)O)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 161.8376653 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -184.07582 1000 -185.07922 100 -209.07147 60 -227.08212 310 - -NAME: aspernigrin A -PRECURSORMZ: 227.0825958251953 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12N2O2 -Ontology: Nicotinamides -INCHIKEY: RUUZDCZRFRLJFC-UHFFFAOYSA-N -SMILES: O=C1C=C(NC=C1C(=N)O)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 161.8376653 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -115.05406 400 -184.07585 1000 -185.07942 110 -209.07144 90 - -NAME: (2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: JNELTBHOLOQEJH-LPULDKDHSA-N -SMILES: OCC=C(C)CCC1C(O)(C)CCC2C(C)(C)CC(O)CC12C -RETENTIONTIME: -CCS: 185.350216 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -325.18399 1000 - -NAME: (2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: JNELTBHOLOQEJH-LPULDKDHSA-N -SMILES: OCC=C(C)CCC1C(O)(C)CCC2C(C)(C)CC(O)CC12C -RETENTIONTIME: -CCS: 185.350216 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01129 120 -197.02705 120 -198.03488 50 -325.18405 1000 - -NAME: (2R,4aR,7S,8S,8aR)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,4,7,8a-tetramethyl-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,7-diol -PRECURSORMZ: 323.2591552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: JNELTBHOLOQEJH-LPULDKDHSA-N -SMILES: OCC=C(C)CCC1C(O)(C)CCC2C(C)(C)CC(O)CC12C -RETENTIONTIME: -CCS: 185.350216 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.01132 880 -184.01917 80 -197.02708 1000 -198.03487 120 -325.18414 150 - -NAME: (3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 277.0982360839844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: FYVKHLSOIIPVEH-RVDMUPIBSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(=CC=3C=CC=CC3)N1C -RETENTIONTIME: -CCS: 175.0940312 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -158.0475 80 -175.05028 180 -183.05554 50 -220.07626 310 -221.08286 60 -249.10315 230 -277.09805 1000 -278.10147 180 - -NAME: (3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 277.0982360839844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: FYVKHLSOIIPVEH-RVDMUPIBSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(=CC=3C=CC=CC3)N1C -RETENTIONTIME: -CCS: 175.0940312 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -101.03835 110 -116.04928 90 -118.02853 80 -158.0475 370 -175.05042 470 -177.05479 130 -183.05554 150 -201.0663 170 -204.04208 50 -220.0762 1000 -221.08269 190 -222.09238 80 -233.07159 50 -249.10295 310 -250.10623 50 -277.09805 490 -278.10144 90 - -NAME: (3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 277.0982360839844 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: FYVKHLSOIIPVEH-RVDMUPIBSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(=CC=3C=CC=CC3)N1C -RETENTIONTIME: -CCS: 175.0940312 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -96.95879 60 -101.03837 340 -116.04929 1000 -117.05257 70 -118.02859 210 -131.03639 100 -157.03969 450 -158.04778 370 -175.05032 320 -177.05482 200 -183.0556 150 -192.08098 60 -201.06622 150 -220.07622 790 -221.07974 120 -233.07162 220 - -NAME: Goniothalenol -PRECURSORMZ: 231.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O4 -Ontology: Furopyrans -INCHIKEY: ZKIRVBNLJKGIEM-UHFFFAOYSA-N -SMILES: O=C1OC2C(OC(C=3C=CC=CC3)C2O)C=C1 -RETENTIONTIME: -CCS: 155.322214 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01245 200 -69.0332 80 -71.01247 50 -80.96381 60 -81.03322 1000 -83.04887 80 -95.01251 150 -96.95876 50 -115.05407 110 -117.03333 110 -119.049 60 -131.04907 50 -141.06984 80 -143.04906 110 -157.06477 60 -159.04417 100 -159.08044 160 -169.0649 350 -187.0755 230 -201.03308 100 -214.9135 90 -229.1442 70 -231.06584 110 -232.9243 90 - -NAME: Goniothalenol -PRECURSORMZ: 231.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O4 -Ontology: Furopyrans -INCHIKEY: ZKIRVBNLJKGIEM-UHFFFAOYSA-N -SMILES: O=C1OC2C(OC(C=3C=CC=CC3)C2O)C=C1 -RETENTIONTIME: -CCS: 155.322214 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01245 320 -69.03321 150 -71.01244 80 -79.95596 130 -80.96378 120 -81.03322 1000 -83.04886 110 -95.01251 190 -96.95872 90 -115.05408 190 -117.03333 170 -119.04902 90 -131.04903 50 -141.06984 120 -143.04903 170 -157.06479 70 -158.03621 60 -159.04408 70 -159.08044 130 -169.0649 370 -171.04414 50 -185.07935 50 -187.07567 150 -201.03308 130 -211.95464 60 -212.93417 90 -214.91354 250 -233.1543 70 - -NAME: Goniothalenol -PRECURSORMZ: 231.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O4 -Ontology: Furopyrans -INCHIKEY: ZKIRVBNLJKGIEM-UHFFFAOYSA-N -SMILES: O=C1OC2C(OC(C=3C=CC=CC3)C2O)C=C1 -RETENTIONTIME: -CCS: 155.322214 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -55.01752 120 -57.03317 140 -59.01244 910 -65.03822 60 -67.01753 60 -68.99682 100 -69.03319 350 -71.01245 200 -71.04881 50 -72.99169 70 -78.95766 180 -79.95597 770 -80.96381 440 -81.03321 1000 -83.04884 180 -89.02302 50 -95.01254 340 -96.95876 330 -97.02812 60 -99.92439 90 -101.03828 60 -108.02032 60 -109.02813 100 -115.0541 610 -116.0574 70 -117.03332 570 -119.04897 210 -141.06978 280 -143.04906 360 -157.06482 70 -158.03607 60 -169.06482 380 -171.04424 70 -211.95454 150 -212.93417 370 -212.95166 80 -213.93367 180 -214.91354 960 -214.93115 80 - -NAME: methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Xanthones -INCHIKEY: MPAKYMOQGZITTQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1C=2C(=O)C3=C(O)C=C(C=C3OC2C=CC1O)CO -RETENTIONTIME: -CCS: 182.6652435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -123.04391 90 -149.02325 80 -193.01349 170 -257.0452 290 -260.03247 60 -283.02448 1000 -284.02805 660 -285.02847 70 -315.05096 240 -316.05396 220 - -NAME: methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Xanthones -INCHIKEY: MPAKYMOQGZITTQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1C=2C(=O)C3=C(O)C=C(C=C3OC2C=CC1O)CO -RETENTIONTIME: -CCS: 182.6652435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -121.02825 70 -123.04394 120 -149.02328 140 -193.0134 110 -211.0396 60 -253.01405 120 -254.01888 70 -255.02956 70 -257.04547 320 -260.03253 50 -283.02478 1000 -284.02802 710 -285.02887 90 - -NAME: methyl 2,8-dihydroxy-6-(hydroxymethyl)-9-oxo-1,2-dihydroxanthene-1-carboxylate -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Xanthones -INCHIKEY: MPAKYMOQGZITTQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1C=2C(=O)C3=C(O)C=C(C=C3OC2C=CC1O)CO -RETENTIONTIME: -CCS: 182.6652435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -74.98938 100 -81.03321 190 -93.03325 110 -97.02815 120 -105.03331 200 -107.01254 70 -121.02822 400 -123.04389 340 -135.00746 110 -135.04395 80 -141.03342 70 -143.04913 100 -149.02328 350 -153.03349 60 -155.04926 110 -157.02841 660 -158.03156 240 -161.02341 90 -163.00267 60 -165.01836 140 -167.04919 110 -169.02849 140 -170.03714 140 -171.04489 220 -172.04747 60 -174.03131 60 -181.02852 70 -182.0368 90 -183.04475 260 -184.04758 100 -185.02345 70 -197.02383 150 -198.0318 390 -199.03963 280 -200.04283 110 -201.01859 60 -201.0549 60 -209.02377 60 -210.03114 90 -211.03963 290 -212.04283 110 -213.01874 100 -225.01897 130 -226.0269 330 -227.03398 330 -228.04008 140 -229.05037 120 -239.03421 80 -253.01399 1000 -254.01743 650 -255.03065 190 -256.03372 150 -257.04547 330 -283.02475 360 -284.02795 320 - -NAME: (5R,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-7,13-dione -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Zearalenones -INCHIKEY: QXPNJMHRUZCEAP-OVOCMQAOSA-N -SMILES: O=C1OC(C)CC=CC(=O)C(O)C(O)CCCC2=CC(OC)=CC(O)=C12 -RETENTIONTIME: -CCS: 195.0395102 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -97.06453 80 -125.05958 120 -137.0596 150 -175.07549 240 -193.08612 250 -237.07648 1000 -238.07983 120 - -NAME: (5R,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-7,13-dione -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Zearalenones -INCHIKEY: QXPNJMHRUZCEAP-OVOCMQAOSA-N -SMILES: O=C1OC(C)CC=CC(=O)C(O)C(O)CCCC2=CC(OC)=CC(O)=C12 -RETENTIONTIME: -CCS: 195.0395102 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -97.06455 260 -122.03603 140 -125.05949 150 -137.05957 720 -138.06293 50 -151.0388 60 -160.05194 160 -175.07547 1000 -176.07889 110 -191.0705 80 -193.08621 410 -237.07652 640 -238.0797 80 - -NAME: (5R,6S,8Z,11S)-5,6,15-trihydroxy-17-methoxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),8,15,17-tetraene-7,13-dione -PRECURSORMZ: 363.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O7 -Ontology: Zearalenones -INCHIKEY: QXPNJMHRUZCEAP-OVOCMQAOSA-N -SMILES: O=C1OC(C)CC=CC(=O)C(O)C(O)CCCC2=CC(OC)=CC(O)=C12 -RETENTIONTIME: -CCS: 195.0395102 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -97.06456 160 -108.0203 50 -122.03606 1000 -123.03933 70 -137.02318 60 -137.05957 500 -159.0441 50 -160.05197 740 -161.05518 60 -175.07545 440 - -NAME: (1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: GLNIOASGXMEGTM-LTPBQMFOSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C4(C(=CCCC43)CO)CO -RETENTIONTIME: -CCS: 190.6009198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01245 80 -61.98696 150 -67.01755 400 -69.03321 80 -74.02335 70 -83.04887 60 -97.06453 90 -107.04893 100 -109.02824 90 -109.06463 70 -119.04903 80 -125.05961 130 -137.05963 280 -151.03905 50 -151.07529 100 -159.08051 60 -163.07541 60 -175.0755 220 -193.08615 250 -201.1277 150 -205.05002 170 -206.05342 80 -219.10211 230 -231.13869 100 -237.07654 1000 -249.14937 100 -297.11316 90 -298.11652 110 -311.12915 80 -317.14124 60 -317.17599 510 -318.17908 100 -361.16583 630 -362.16919 130 -363.14532 120 - -NAME: (1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: GLNIOASGXMEGTM-LTPBQMFOSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C4(C(=CCCC43)CO)CO -RETENTIONTIME: -CCS: 190.6009198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -57.0332 50 -59.01244 160 -61.98697 310 -67.01756 1000 -68.02093 60 -69.03321 190 -71.01244 60 -74.02335 170 -83.04888 150 -93.03323 100 -95.0489 150 -97.06455 280 -107.04892 310 -109.02824 170 -109.06462 180 -119.04899 160 -122.03608 130 -125.05959 170 -133.06467 80 -137.05965 800 -138.06299 70 -151.03883 90 -151.07533 130 -159.08046 170 -160.0519 120 -160.08372 60 -161.05984 50 -163.07552 90 -173.09631 100 -175.07553 840 -177.05478 100 -187.11189 50 -189.09135 60 -191.0706 80 -193.08615 350 -201.1277 170 -203.10696 50 -205.05003 170 -206.05324 70 -214.35841 110 -219.10205 260 -231.13864 120 -237.07657 590 -265.10809 50 -302.15216 380 -303.15585 70 -311.12875 70 -317.17548 880 -318.17889 180 -343.96176 60 -361.16608 210 - -NAME: (1R,3R,4R,4aS,5'S,8aR)-5'-(furan-3-yl)-1-hydroxy-8,8a-bis(hydroxymethyl)-3-methylspiro[1,2,3,4a,5,6-hexahydronaphthalene-4,3'-oxolane]-2'-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: GLNIOASGXMEGTM-LTPBQMFOSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C4(C(=CCCC43)CO)CO -RETENTIONTIME: -CCS: 190.6009198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018354; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.03318 50 -59.01247 140 -61.98697 290 -67.01755 1000 -68.02092 50 -69.03321 140 -71.01244 70 -74.02334 90 -79.95597 70 -81.03323 60 -83.04888 110 -93.03326 130 -95.0489 140 -97.06458 150 -107.04894 240 -108.02037 60 -109.02816 80 -109.06457 90 -119.04898 100 -121.0282 60 -121.06463 50 -122.03606 590 -133.06465 70 -135.04398 60 -137.02315 100 -137.05962 430 -144.05698 70 -159.08037 70 -160.05188 510 -173.09625 60 -175.07555 330 -177.05478 130 -191.07053 50 -218.05795 130 -270.92236 70 -287.12885 120 -302.15231 320 -303.15582 50 - -NAME: 7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: 5-O-methylated flavonoids -INCHIKEY: LWUQVHKGVXRUPD-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C3OCOC3=C(OC)C21)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03317 100 -59.01245 280 -61.98695 1000 -72.99171 60 -75.00739 70 -83.04886 160 -85.02816 60 -87.0074 90 -96.95876 270 -97.06454 70 -99.04383 100 -137.09599 50 -353.19839 430 -353.21591 610 -354.20129 120 -354.2197 200 -355.2135 220 - -NAME: 7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: 5-O-methylated flavonoids -INCHIKEY: LWUQVHKGVXRUPD-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C3OCOC3=C(OC)C21)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03317 130 -59.01245 260 -61.98695 1000 -71.01252 60 -72.99179 60 -75.00739 60 -79.95597 130 -83.04885 170 -85.02819 60 -87.0074 100 -96.95876 740 -97.0646 80 -98.95461 60 -99.04388 100 -183.01132 130 -214.45535 60 -353.19681 120 -353.21881 510 -354.22171 190 - -NAME: 7,9-dimethoxy-6-(4-methoxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: 5-O-methylated flavonoids -INCHIKEY: LWUQVHKGVXRUPD-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C3OCOC3=C(OC)C21)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.0332 120 -59.01245 180 -61.98696 1000 -79.95599 330 -83.04889 120 -95.95094 50 -96.95877 870 -98.95454 60 -183.01125 450 -197.02702 170 -211.04274 110 -225.05852 140 -239.07431 80 - -NAME: 9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one -PRECURSORMZ: 427.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: LAUJMTGOOIBBOB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -190.06271 50 -218.05786 110 -219.06581 180 -395.11334 80 -397.0928 360 -398.09604 80 -411.10858 50 -412.1163 240 -413.12003 50 -427.13971 1000 -428.14307 260 - -NAME: 9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one -PRECURSORMZ: 427.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: LAUJMTGOOIBBOB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -151.07535 50 -163.00261 50 -165.01839 90 -175.00278 80 -175.07559 90 -177.01842 240 -190.06271 140 -191.03407 60 -191.07086 120 -192.04195 70 -213.69765 60 -217.05003 80 -218.058 150 -219.06563 1000 -220.06914 130 -369.0979 260 -370.10126 50 -383.11328 60 -395.11337 180 -397.09277 970 -398.09598 230 -411.1084 110 -412.11572 130 -427.13974 270 -428.14294 60 - -NAME: 9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one -PRECURSORMZ: 427.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: LAUJMTGOOIBBOB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -63.02262 240 -65.00189 260 -68.9968 150 -107.04896 120 -109.02814 110 -109.06455 60 -124.01535 50 -129.06972 70 -131.08542 170 -133.02831 200 -133.06468 700 -136.01537 90 -137.02327 210 -147.08038 160 -149.0233 270 -149.05972 250 -149.9948 90 -151.07536 490 -159.0441 60 -161.02344 60 -163.00266 100 -165.01839 120 -173.05991 100 -175.00279 130 -175.03911 120 -175.0755 490 -176.01065 250 -177.01848 510 -189.05501 50 -191.03419 100 -191.0706 410 -217.04996 180 -219.06561 1000 -220.06929 120 -369.09778 250 - -NAME: (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Medium-chain fatty acids -INCHIKEY: PVHUKALHRBPQNM-BSWSSELBSA-N -SMILES: O=C(O)C(CO)C(C=CC=CCCC)CCC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -60.9917 50 -73.02812 490 -106.04109 180 -135.11671 210 -163.14818 80 -177.12746 1000 -178.13086 120 -189.12759 560 -190.13107 80 -221.11769 60 -283.26413 190 - -NAME: (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Medium-chain fatty acids -INCHIKEY: PVHUKALHRBPQNM-BSWSSELBSA-N -SMILES: O=C(O)C(CO)C(C=CC=CCCC)CCC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -60.99169 70 -73.02811 480 -81.0332 60 -106.04109 270 -135.11671 200 -149.09605 70 -177.12747 1000 -178.13091 120 -189.12759 320 -283.26398 90 - -NAME: (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid -PRECURSORMZ: 283.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O5 -Ontology: Medium-chain fatty acids -INCHIKEY: PVHUKALHRBPQNM-BSWSSELBSA-N -SMILES: O=C(O)C(CO)C(C=CC=CCCC)CCC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01243 60 -60.99171 220 -73.02811 910 -80.0254 180 -81.0332 710 -93.03323 60 -95.04886 320 -106.04108 830 -107.04885 170 -135.1167 180 -149.09601 130 -175.11177 60 -177.12755 1000 -189.12775 90 -219.81206 100 - -NAME: 2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 803.2767944335938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H48O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GQOCHCOFYNMUOJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(OC4OC(CO)C(O)C(O)C4O)C=C(OC)C3C(C=5C(O)=CC(O)=C(C5OC6OC(CO)C(O)C(O)C6O)CC=C(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -139.03885 90 -163.00258 70 -164.01059 160 -178.02621 160 -179.03416 310 -193.08632 350 -205.08636 160 -231.06589 570 -232.07378 400 -233.08153 1000 -234.08495 110 -270.05334 70 -285.07669 70 -311.09247 210 -321.11285 200 -325.10797 520 -326.11154 100 -327.12378 150 -339.12347 360 -340.12695 70 -355.11816 70 -394.12662 140 -461.16028 270 -462.16409 70 -473.14499 70 - -NAME: 2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 803.2767944335938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H48O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GQOCHCOFYNMUOJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(OC4OC(CO)C(O)C(O)C4O)C=C(OC)C3C(C=5C(O)=CC(O)=C(C5OC6OC(CO)C(O)C(O)C6O)CC=C(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 50 -124.01532 130 -133.02829 50 -139.03886 160 -163.00267 280 -164.01059 500 -176.01053 100 -178.02628 190 -179.03426 200 -189.01849 70 -193.08629 410 -205.08632 330 -231.06581 1000 -232.07376 420 -233.08151 950 -234.08501 120 -243.02956 70 -252.04256 90 -255.02966 70 -256.03751 160 -257.04495 100 -267.02975 60 -311.09244 470 -312.09601 80 -321.11276 170 -325.10782 460 -326.11136 80 -327.12381 120 - -NAME: 2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 803.2767944335938 -PRECURSORTYPE: [M-H]- -FORMULA: C39H48O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GQOCHCOFYNMUOJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(OC4OC(CO)C(O)C(O)C4O)C=C(OC)C3C(C=5C(O)=CC(O)=C(C5OC6OC(CO)C(O)C(O)C6O)CC=C(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.03318 100 -59.01243 80 -61.98695 90 -93.03325 140 -107.04886 50 -108.02035 120 -123.04391 160 -124.01539 440 -134.03607 80 -136.01537 80 -139.03885 140 -148.01541 60 -149.0233 80 -161.09619 80 -163.00266 750 -164.01067 680 -176.01056 1000 -177.01865 90 -178.0262 110 -188.01057 80 -189.01854 260 -190.02634 100 -193.08627 110 -203.07066 200 -205.08629 310 -213.01866 100 -214.02628 110 -227.0343 70 -231.06584 340 -232.07249 50 -233.08141 130 -242.02167 190 -243.02921 140 -252.04247 60 -255.02962 230 -256.03668 100 -267.02985 260 -311.09259 220 - -NAME: [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: RXRSNDCGNOOFLH-VZNNHAMSSA-N -SMILES: O=C(OCC1OC(OC2COC(CO)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 207.5334656 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02821 1000 -122.03156 70 - -NAME: [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: RXRSNDCGNOOFLH-VZNNHAMSSA-N -SMILES: O=C(OCC1OC(OC2COC(CO)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 207.5334656 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02822 1000 -122.03159 70 - -NAME: [(2R,3R,4S,5R,6S)-6-[(3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate -PRECURSORMZ: 429.1402282714844 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: RXRSNDCGNOOFLH-VZNNHAMSSA-N -SMILES: O=C(OCC1OC(OC2COC(CO)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 207.5334656 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02822 1000 -122.03156 60 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.277587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -299.01935 200 -300.02661 110 -313.03531 320 -314.043 1000 -315.04962 340 -460.10092 90 -769.22003 70 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.277587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -270.01697 100 -271.02478 300 -272.03159 80 -298.01172 190 -299.01956 1000 -300.02588 290 -313.03528 660 -314.04279 710 -315.04865 150 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.277587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -109.99966 90 -123.04385 60 -133.02824 70 -164.98178 90 -165.98973 180 -171.04404 80 -186.03139 200 -199.03934 70 -214.0266 80 -215.03438 230 -227.03439 90 -241.01405 50 -242.02179 220 -243.0296 250 -255.02971 80 -270.01691 890 -271.02463 1000 -272.02847 120 -298.01172 210 -299.01941 240 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 799.230224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SEYOLRVULPTURM-IQXADPPTSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -301.03528 60 -329.03009 620 -330.0365 240 -344.05353 1000 -345.05939 310 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 799.230224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SEYOLRVULPTURM-IQXADPPTSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -286.01184 130 -287.01929 90 -301.03528 250 -302.04178 80 -314.00693 110 -329.03009 1000 -330.03531 240 -344.05359 200 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 799.230224609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SEYOLRVULPTURM-IQXADPPTSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -109.99963 150 -148.01544 60 -164.98187 60 -165.98981 190 -183.0112 70 -186.03133 70 -202.0264 330 -214.02647 100 -230.02171 440 -241.01398 50 -242.02177 120 -258.01691 1000 -259.02182 160 -270.01694 130 -286.01175 930 -287.01862 300 -301.03534 180 -314.00684 140 -329.03018 120 - -NAME: 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one -PRECURSORMZ: 351.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O6 -Ontology: Azaphilones -INCHIKEY: ZMOXNUGOJSHBRR-VOTSOKGWSA-N -SMILES: O=C1C=C2C=C(OCC2C(O)C1(O)C)C=CC(O)(C)C(O)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -57.03317 110 -59.01245 130 -71.04884 60 -85.02814 160 -95.04887 120 -96.95873 60 -97.02818 160 -99.04385 60 -107.04892 580 -109.02824 60 -109.06459 70 -111.04384 100 -113.05952 60 -115.0388 350 -121.06462 310 -123.0439 150 -125.05959 60 -135.04395 120 -137.05963 100 -139.07524 580 -147.04405 100 -149.05965 1000 -150.06303 90 -151.03897 60 -151.07526 120 -161.05969 70 -161.0961 60 -163.07539 140 -165.05464 140 -165.09105 100 -167.07036 700 -168.07364 70 -172.05202 50 -175.03917 60 -177.05476 120 -177.09122 50 -179.07037 80 -182.08128 190 -187.07568 210 -189.05487 280 -190.06326 90 -191.07077 110 -193.08617 60 -201.09149 50 -203.07074 70 -204.07883 60 -205.08641 340 -219.1022 90 -229.08659 280 -231.06593 50 -232.07367 520 -233.07704 70 -247.09737 540 -248.10081 80 -265.10818 50 -283.2641 70 -350.17239 70 -351.1481 50 -351.22049 120 -353.19595 80 - -NAME: 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one -PRECURSORMZ: 351.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O6 -Ontology: Azaphilones -INCHIKEY: ZMOXNUGOJSHBRR-VOTSOKGWSA-N -SMILES: O=C1C=C2C=C(OCC2C(O)C1(O)C)C=CC(O)(C)C(O)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -57.03316 170 -59.01244 120 -69.03316 70 -71.04883 90 -79.95599 90 -81.03317 50 -82.02843 80 -85.02811 200 -93.03318 50 -95.04887 220 -96.95874 180 -97.02819 180 -97.06455 60 -107.04893 910 -108.05222 60 -109.02819 70 -109.06453 100 -111.04384 100 -111.0802 60 -115.03873 180 -121.0646 480 -123.04389 190 -125.05949 70 -135.04395 130 -137.05952 100 -139.07524 520 -147.04404 110 -149.05963 1000 -150.06299 90 -151.07536 70 -161.05986 100 -163.03911 60 -163.07535 130 -165.05478 90 -167.07034 310 -172.052 70 -175.03909 170 -177.05479 80 -182.08131 80 -186.06766 70 -187.07567 210 -189.05498 260 -190.0627 70 -191.07065 60 -205.08632 140 -214.52267 80 -229.08665 130 -232.07365 250 -247.09721 130 -351.22095 50 - -NAME: 3-[(E)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one -PRECURSORMZ: 351.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O6 -Ontology: Azaphilones -INCHIKEY: ZMOXNUGOJSHBRR-VOTSOKGWSA-N -SMILES: O=C1C=C2C=C(OCC2C(O)C1(O)C)C=CC(O)(C)C(O)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -57.03317 200 -59.01244 130 -69.0332 120 -71.04886 80 -79.05393 70 -79.95598 220 -81.03323 100 -83.04887 70 -85.02814 200 -93.03325 100 -95.04888 300 -96.95875 300 -97.02812 110 -97.06453 110 -107.0489 1000 -108.05228 60 -109.02819 70 -109.06459 70 -111.08022 70 -119.049 90 -121.02824 50 -121.06463 500 -123.04387 140 -133.06467 60 -135.04398 150 -137.05969 50 -139.07527 180 -145.06482 60 -146.03618 60 -147.04411 130 -149.05969 580 -161.05974 100 -172.05202 90 -174.03123 70 -175.03925 190 -187.07556 70 -189.05489 140 - -NAME: 3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one -PRECURSORMZ: 331.0145568847656 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14Cl2O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: MOLWVPJZUNCMGV-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(OC)C=C(OC)C12)CC(O)C(Cl)Cl -RETENTIONTIME: -CCS: 176.2569637 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -201.05505 110 -211.1123 140 -223.14876 1000 -224.15218 270 -241.15953 60 -245.04539 230 -246.04872 50 -255.10248 60 -271.02478 120 -283.02469 80 -285.04037 70 -313.03546 60 -329.06656 820 -329.08582 110 -329.13956 80 -329.18546 100 -330.06973 290 -331.04599 100 -331.19162 70 -331.99664 220 - -NAME: 3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one -PRECURSORMZ: 331.0145568847656 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14Cl2O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: MOLWVPJZUNCMGV-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(OC)C=C(OC)C12)CC(O)C(Cl)Cl -RETENTIONTIME: -CCS: 176.2569637 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98696 60 -73.02812 50 -79.95602 60 -148.05182 60 -155.08557 90 -201.05504 200 -211.11229 210 -223.14877 1000 -224.15219 280 -245.04546 100 -271.02484 140 -283.02475 450 -284.03 170 -285.03989 90 -303.16013 70 -313.03537 70 -329.06668 490 -329.18561 90 -330.06982 170 -331.99667 140 - -NAME: 3-(3,3-dichloro-2-hydroxypropyl)-6,8-dimethoxyisochromen-1-one -PRECURSORMZ: 331.0145568847656 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14Cl2O5 -Ontology: Isocoumarins and derivatives -INCHIKEY: MOLWVPJZUNCMGV-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(OC)C=C(OC)C12)CC(O)C(Cl)Cl -RETENTIONTIME: -CCS: 176.2569637 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98694 60 -79.956 100 -147.04402 80 -155.08554 80 -158.03618 70 -186.01053 50 -188.04692 60 -197.02362 100 -201.0551 50 -211.1122 120 -223.14879 240 -224.15215 60 -225.01875 80 -239.03461 60 -255.02969 90 -283.02472 1000 -284.02826 290 - -NAME: (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione -PRECURSORMZ: 398.2336730957031 -PRECURSORTYPE: [M-H]- -FORMULA: C24H33NO4 -Ontology: Pyrrolines -INCHIKEY: AIFXMSDWXBFQTF-SNXGECCISA-N -SMILES: O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -81.02061 60 -215.14342 70 -310.21759 170 -326.21237 60 -354.20746 1000 -355.21066 230 -398.23349 110 - -NAME: (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione -PRECURSORMZ: 398.2336730957031 -PRECURSORTYPE: [M-H]- -FORMULA: C24H33NO4 -Ontology: Pyrrolines -INCHIKEY: AIFXMSDWXBFQTF-SNXGECCISA-N -SMILES: O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -68.99681 170 -81.02061 190 -82.02842 80 -96.00776 80 -97.9996 60 -98.02342 140 -124.00273 80 -125.01057 80 -148.07565 70 -213.98631 60 -215.14345 170 -310.21735 170 -326.21252 80 -354.20712 1000 -355.21054 230 - -NAME: (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione -PRECURSORMZ: 398.2336730957031 -PRECURSORTYPE: [M-H]- -FORMULA: C24H33NO4 -Ontology: Pyrrolines -INCHIKEY: AIFXMSDWXBFQTF-SNXGECCISA-N -SMILES: O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -68.9968 1000 -81.0206 310 -82.02841 80 -96.00774 560 -97.99963 240 -98.02345 550 -122.99491 270 -124.0027 120 -124.01529 60 -125.01051 110 -137.02322 200 -151.02635 80 -152.03423 70 -164.03424 140 -200.11977 70 -215.14352 70 -354.20734 70 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 738.443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H65NO12 -Ontology: Steroidal saponins -INCHIKEY: RNUHPRWYDXEBOM-FXCXTKEDSA-N -SMILES: OCC1OC(OC2CCC3(C)C(CCC4C3CCC5(C)C4C(O)C6OC7(NCC(C)CC7)C(C)C65)C2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01751 70 -57.03317 60 -59.01245 820 -71.01247 1000 -73.02812 530 -83.01248 160 -85.02814 560 -87.00739 60 -89.02308 140 -95.01252 90 -99.00746 160 -101.0231 960 -113.02314 570 -115.03882 50 -143.03383 90 -159.02885 100 -161.04448 290 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 738.443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H65NO12 -Ontology: Steroidal saponins -INCHIKEY: RNUHPRWYDXEBOM-FXCXTKEDSA-N -SMILES: OCC1OC(OC2CCC3(C)C(CCC4C3CCC5(C)C4C(O)C6OC7(NCC(C)CC7)C(C)C65)C2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01751 100 -57.03318 70 -59.01244 1000 -71.01245 790 -73.02811 390 -83.0125 180 -85.02814 580 -87.00743 70 -89.02305 70 -95.0125 90 -99.00741 100 -101.02308 570 -113.0231 290 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 738.443359375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H65NO12 -Ontology: Steroidal saponins -INCHIKEY: RNUHPRWYDXEBOM-FXCXTKEDSA-N -SMILES: OCC1OC(OC2CCC3(C)C(CCC4C3CCC5(C)C4C(O)C6OC7(NCC(C)CC7)C(C)C65)C2)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01752 200 -57.03316 120 -59.01245 1000 -61.98696 50 -71.01247 640 -72.99174 50 -73.02811 240 -83.01247 140 -85.02814 450 -87.00739 80 -95.01249 50 -101.02314 130 - -NAME: methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.0?,?.0?,?.0??,??]octadeca-2,4,6,8-tetraene-18-carboxylate -PRECURSORMZ: 381.1819763183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26N2O4 -Ontology: Corynanthean-type alkaloids -INCHIKEY: JBFBTBFJYNNYPW-ZXWRBSQSSA-N -SMILES: O=C(OC)C1(CO)C2C(=CC)CN3CCC41C=5C=C(OC)C=CC5N=C4C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -60.9917 80 -84.04412 110 -110.05986 400 -157.0522 50 -196.06429 60 -196.07584 70 -199.08691 130 -226.08688 70 -235.09972 60 -237.11546 120 -249.11574 70 -250.12361 170 -252.10397 60 -252.13911 1000 -264.13965 200 -265.11099 60 -266.11884 80 -276.12659 360 -277.13449 80 -279.11337 140 -280.13464 90 -281.1275 80 -281.14285 80 -281.1658 110 -288.12668 130 -291.11377 50 -291.15036 160 -293.12961 70 -294.11447 80 -294.13727 760 -304.12164 80 -306.13748 240 -307.14532 70 -309.12521 60 -309.16098 590 -309.19547 60 -319.14508 70 -321.16058 270 -322.13229 90 -324.14789 50 -337.15579 60 -339.17136 140 -353.15073 150 -381.14563 60 -383.16083 130 - -NAME: methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.0?,?.0?,?.0??,??]octadeca-2,4,6,8-tetraene-18-carboxylate -PRECURSORMZ: 381.1819763183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26N2O4 -Ontology: Corynanthean-type alkaloids -INCHIKEY: JBFBTBFJYNNYPW-ZXWRBSQSSA-N -SMILES: O=C(OC)C1(CO)C2C(=CC)CN3CCC41C=5C=C(OC)C=CC5N=C4C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -60.99168 70 -84.04414 60 -110.05988 230 -144.04425 70 -157.05214 190 -184.06334 90 -196.06367 80 -196.07594 70 -199.08707 240 -214.15727 250 -235.09978 250 -236.10777 90 -237.11546 660 -248.09489 80 -248.10779 70 -249.11549 280 -250.12341 270 -252.10318 90 -252.13911 1000 -261.10318 60 -264.13947 160 -265.1109 70 -266.1189 150 -275.11893 80 -276.12637 380 -277.13443 70 -279.11356 260 -288.12628 110 -293.12955 80 -294.13715 600 -304.12155 110 -306.13708 240 -309.16068 80 -321.16122 60 - -NAME: methyl (1S,12S,13E)-13-ethylidene-18-(hydroxymethyl)-4-methoxy-8,15-diazapentacyclo[10.5.1.0?,?.0?,?.0??,??]octadeca-2,4,6,8-tetraene-18-carboxylate -PRECURSORMZ: 381.1819763183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26N2O4 -Ontology: Corynanthean-type alkaloids -INCHIKEY: JBFBTBFJYNNYPW-ZXWRBSQSSA-N -SMILES: O=C(OC)C1(CO)C2C(=CC)CN3CCC41C=5C=C(OC)C=CC5N=C4C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -144.04434 200 -157.05222 610 -158.06006 60 -170.06018 150 -172.03923 140 -173.04732 130 -181.05238 250 -182.06033 160 -183.05542 90 -183.06825 80 -184.06339 430 -194.06042 80 -195.05562 50 -195.06813 130 -196.06332 50 -207.06812 70 -208.07619 280 -209.08405 130 -210.09207 70 -211.0634 60 -219.85091 80 -219.85439 80 -220.076 120 -221.08426 100 -222.09172 520 -233.0717 50 -233.08411 170 -234.09215 300 -235.09981 790 -236.1077 470 -237.07918 60 -237.11554 1000 -238.12329 70 -247.08731 110 -247.09995 110 -248.09479 80 -248.10788 220 -249.10272 60 -249.1156 380 -261.10291 100 -264.0896 110 -275.11874 80 -279.11365 50 - -NAME: 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione -PRECURSORMZ: 511.2463073730469 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32N6O3 -Ontology: Cyclic peptides -INCHIKEY: KNSDITCTAHCCEB-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -85.03934 150 -86.02338 90 -91.05398 230 -118.06491 250 -124.02651 1000 -147.04401 60 -189.10251 250 -197.0713 60 -215.08194 400 -233.09265 300 - -NAME: 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione -PRECURSORMZ: 511.2463073730469 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32N6O3 -Ontology: Cyclic peptides -INCHIKEY: KNSDITCTAHCCEB-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -85.03935 100 -91.05396 310 -118.06492 270 -124.0265 1000 -189.10246 60 -197.07132 60 -213.15292 50 -215.08191 80 - -NAME: 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione -PRECURSORMZ: 511.2463073730469 -PRECURSORTYPE: [M-H]- -FORMULA: C29H32N6O3 -Ontology: Cyclic peptides -INCHIKEY: KNSDITCTAHCCEB-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.05393 190 -118.06495 270 -124.02654 1000 - -NAME: 3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-?-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-L-mannopyranosyl-(1->4)-6-deoxy-?-L-mannopyrano syl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-?-D-glucopyranoside -PRECURSORMZ: 1057.340576171875 -PRECURSORTYPE: [M-H]- -FORMULA: C47H62O27 -Ontology: Oligosaccharides -INCHIKEY: ABORWESIKJVKBN-NNTCGQASSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(OC6OCC(O)(CO)C6O)C(O)C5O)C(O)C4O)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -113.02316 80 -117.03329 140 -145.02827 1000 -146.03165 70 -163.03894 160 -337.11407 120 - -NAME: 3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-?-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-L-mannopyranosyl-(1->4)-6-deoxy-?-L-mannopyrano syl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-?-D-glucopyranoside -PRECURSORMZ: 1057.340576171875 -PRECURSORTYPE: [M-H]- -FORMULA: C47H62O27 -Ontology: Oligosaccharides -INCHIKEY: ABORWESIKJVKBN-NNTCGQASSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(OC6OCC(O)(CO)C6O)C(O)C5O)C(O)C4O)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -85.02814 60 -113.02314 80 -117.0333 330 -119.04893 130 -145.02834 1000 -146.03163 70 -163.03908 110 -337.11377 90 - -NAME: 3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-?-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-L-mannopyranosyl-(1->4)-6-deoxy-?-L-mannopyrano syl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-?-D-glucopyranoside -PRECURSORMZ: 1057.340576171875 -PRECURSORTYPE: [M-H]- -FORMULA: C47H62O27 -Ontology: Oligosaccharides -INCHIKEY: ABORWESIKJVKBN-NNTCGQASSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(OC6OCC(O)(CO)C6O)C(O)C5O)C(O)C4O)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.02814 60 -117.0333 1000 -118.03664 70 -119.04895 210 -145.02829 520 - -NAME: [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate -PRECURSORMZ: 447.2752075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O6 -Ontology: Acyclic diterpenoids -INCHIKEY: KJBDTBUYUDRWMT-VDUSSSJLSA-N -SMILES: O=C(OCC=C(C)CCC=C(COC(=O)C)CCC=C(COC(=O)C)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 1000 -61.98694 160 -75.00738 120 -78.98453 110 -85.02812 50 -94.97946 290 -225.00714 200 - -NAME: [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate -PRECURSORMZ: 447.2752075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O6 -Ontology: Acyclic diterpenoids -INCHIKEY: KJBDTBUYUDRWMT-VDUSSSJLSA-N -SMILES: O=C(OCC=C(C)CCC=C(COC(=O)C)CCC=C(COC(=O)C)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 1000 -61.98695 180 -75.00737 120 -78.98454 100 -85.02813 50 -94.9795 300 -208.97566 70 -225.00708 160 - -NAME: [(2E,6Z,10Z)-7,11-bis(acetyloxymethyl)-3,15-dimethylhexadeca-2,6,10,14-tetraenyl] acetate -PRECURSORMZ: 447.2752075195312 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40O6 -Ontology: Acyclic diterpenoids -INCHIKEY: KJBDTBUYUDRWMT-VDUSSSJLSA-N -SMILES: O=C(OCC=C(C)CCC=C(COC(=O)C)CCC=C(COC(=O)C)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 1000 -61.98695 210 -63.96103 100 -75.00739 100 -78.98454 80 -79.95598 140 -94.97945 330 -96.95873 60 -208.97568 190 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 870 -203.14349 70 -205.15913 130 -215.1436 80 -273.22241 1000 -274.22574 190 -317.21207 990 -318.21552 210 -319.22833 70 -335.22263 330 -336.22617 70 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 1000 -203.14346 70 -205.1591 160 -214.25592 60 -215.1436 260 -273.22241 620 -274.22568 110 -317.21207 230 -335.22266 190 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 1000 -215.14354 360 -216.14691 50 - -NAME: 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol -PRECURSORMZ: 375.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O8 -Ontology: Pterocarpans -INCHIKEY: GYUTYMPIMMYZHM-UHFFFAOYSA-N -SMILES: OC=1C=C2C(OC3C4=CC(OC)=C(OC)C(O)=C4OCC23)=C(OC)C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -315.01462 80 -327.05099 60 -330.03802 550 -331.0415 90 -345.06146 1000 -346.06488 180 -360.08514 150 - -NAME: 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol -PRECURSORMZ: 375.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O8 -Ontology: Pterocarpans -INCHIKEY: GYUTYMPIMMYZHM-UHFFFAOYSA-N -SMILES: OC=1C=C2C(OC3C4=CC(OC)=C(OC)C(O)=C4OCC23)=C(OC)C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -287.0195 90 -297.00372 50 -302.04306 70 -312.02731 80 -315.01447 630 -316.01782 90 -330.03778 1000 -331.04123 170 -345.0614 340 -346.06488 60 - -NAME: 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol -PRECURSORMZ: 375.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O8 -Ontology: Pterocarpans -INCHIKEY: GYUTYMPIMMYZHM-UHFFFAOYSA-N -SMILES: OC=1C=C2C(OC3C4=CC(OC)=C(OC)C(O)=C4OCC23)=C(OC)C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -123.00742 60 -131.04892 60 -147.00755 100 -151.00247 60 -159.04411 110 -171.04416 70 -175.03918 80 -176.01047 50 -187.03922 250 -199.03923 60 -201.01851 60 -203.0343 660 -204.03777 60 -213.0188 150 -214.02632 80 -215.03441 430 -218.05783 90 -225.01897 60 -227.03418 60 -231.02943 460 -241.01389 230 -242.02124 80 -243.02946 390 -258.01648 50 -259.0246 470 -260.02783 50 -269.00891 320 -270.01593 120 -271.02475 140 -287.01959 930 -288.02292 140 -297.0036 310 -298.0094 60 -315.01456 1000 -316.01758 140 -330.03775 150 - -NAME: 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid -PRECURSORMZ: 569.2966918945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O11 -Ontology: Diterpene glycosides -INCHIKEY: APZDDWSEXQOLKA-DHDCSXOGSA-N -SMILES: O=C(O)CC(=O)OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01241 1000 -71.01243 100 -89.02301 70 -101.02303 150 -113.02306 90 -161.04445 100 - -NAME: 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid -PRECURSORMZ: 569.2966918945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O11 -Ontology: Diterpene glycosides -INCHIKEY: APZDDWSEXQOLKA-DHDCSXOGSA-N -SMILES: O=C(O)CC(=O)OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -71.01242 100 -101.02306 100 -212.84474 90 - -NAME: 3-[(Z)-5-[6-hydroxy-5,5,8a-trimethyl-2-methylidene-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-3-oxopropanoic acid -PRECURSORMZ: 569.2966918945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O11 -Ontology: Diterpene glycosides -INCHIKEY: APZDDWSEXQOLKA-DHDCSXOGSA-N -SMILES: O=C(O)CC(=O)OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01242 1000 -71.01244 100 - -NAME: Curcumenol -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Guaianes -INCHIKEY: ISFMXVMWEWLJGJ-UHFFFAOYSA-N -SMILES: OC12OC3(CC1=C(C)C)C(C(=C2)C)CCC3C -RETENTIONTIME: -CCS: 162.7590419 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01243 1000 -89.02307 100 -96.95872 80 -214.91339 220 -215.10707 50 -232.92412 200 -233.08171 60 -233.11792 110 -233.15416 430 -234.15807 60 -235.02771 170 -235.06061 90 -235.13477 60 - -NAME: Curcumenol -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Guaianes -INCHIKEY: ISFMXVMWEWLJGJ-UHFFFAOYSA-N -SMILES: OC12OC3(CC1=C(C)C)C(C(=C2)C)CCC3C -RETENTIONTIME: -CCS: 162.7590419 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 1000 -79.95595 90 -89.02306 100 -96.95873 90 -184.00079 70 -191.0705 50 -214.91353 350 -232.92412 60 -233.15428 390 -234.15781 60 -235.02802 100 - -NAME: Curcumenol -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Guaianes -INCHIKEY: ISFMXVMWEWLJGJ-UHFFFAOYSA-N -SMILES: OC12OC3(CC1=C(C)C)C(C(=C2)C)CCC3C -RETENTIONTIME: -CCS: 162.7590419 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 1000 -79.95596 190 -89.02301 60 -96.95872 110 -149.00839 50 -214.91351 460 -215.91324 60 -233.1543 160 - -NAME: 5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 597.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: DHHMFNAGLVIOCZ-LVPKXVBFSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)C4C1C(O)CC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -59.01244 90 -71.01244 100 -81.03319 70 -83.04885 100 -85.02811 190 -89.02303 50 -97.02811 60 -101.02306 160 -107.04888 50 -109.02817 160 -113.02308 70 -121.06461 160 -123.04388 100 -127.03884 100 -137.05956 50 -149.05965 320 -164.04684 120 -165.05519 50 -167.07028 270 -179.0704 70 -185.08107 220 -190.02623 120 -191.03418 270 -205.04996 600 -206.05501 70 -209.04492 260 -210.04829 60 -211.06061 60 -221.08139 270 -223.06068 770 -224.06415 100 -229.0713 80 -237.07651 170 -265.07175 1000 -266.07513 160 -295.08209 120 -325.09265 180 -367.10324 50 -373.11389 50 -391.12457 120 - -NAME: 5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 597.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: DHHMFNAGLVIOCZ-LVPKXVBFSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)C4C1C(O)CC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -59.01243 280 -71.01242 230 -81.0332 180 -83.04885 260 -85.02811 400 -89.02301 90 -97.02812 110 -101.02305 220 -107.04887 130 -109.02818 360 -113.02312 90 -119.04898 90 -121.06458 280 -123.04386 200 -127.03879 90 -147.04396 80 -149.02318 260 -149.05963 470 -164.04683 810 -167.07034 240 -176.01039 170 -179.07039 200 -185.08104 80 -190.02623 710 -191.03464 300 -205.04999 930 -206.05811 630 -207.0291 60 -208.03696 180 -209.04478 130 -212.62439 220 -221.08144 830 -222.05269 60 -222.08464 110 -223.06071 1000 -224.06406 120 -237.07648 260 -250.048 280 -265.07169 760 -266.07516 110 - -NAME: 5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 597.1824951171875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: DHHMFNAGLVIOCZ-LVPKXVBFSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)C4C1C(O)CC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01244 220 -71.01242 100 -81.03318 130 -83.04886 170 -85.02813 190 -107.0489 120 -109.02814 70 -119.01262 60 -119.04897 80 -121.02822 210 -121.06459 120 -134.03612 70 -135.04391 140 -147.0076 50 -149.02324 1000 -149.05952 90 -150.02625 70 -163.03897 340 -164.04703 370 -165.05467 90 -175.00262 420 -176.01082 110 -177.05476 110 -190.02623 730 -191.03474 280 -193.01352 50 -205.04987 150 -206.05792 210 -207.02914 200 -208.03673 70 -235.02435 80 -250.048 70 - -NAME: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid -PRECURSORMZ: 311.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H12O6 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: ZSKDVJYWOHBGNI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(=C1)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 188.3185074 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -267.06607 630 -268.06955 110 -311.05594 1000 -311.16849 150 -312.05939 190 - -NAME: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid -PRECURSORMZ: 311.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H12O6 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: ZSKDVJYWOHBGNI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(=C1)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 188.3185074 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.06601 1000 -268.06949 170 -311.056 250 -311.16852 90 - -NAME: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid -PRECURSORMZ: 311.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H12O6 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: ZSKDVJYWOHBGNI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(=C1)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 188.3185074 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -135.04387 60 -159.0441 70 -165.06985 60 -183.01118 340 -183.08063 60 -193.06499 180 -196.05226 70 -197.06023 80 -209.06017 90 -211.07582 190 -220.05244 100 -221.06039 110 -222.06815 70 -237.05522 90 -238.06314 160 -239.071 160 -248.04756 50 -249.05533 100 -250.06313 100 -265.05054 260 -266.05798 190 -267.0661 1000 -268.06952 170 - -NAME: (5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Cyclohexenones -INCHIKEY: CXIHBIKIPKUWBP-XPIMNQETSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)CCC=CC)C3(C(=O)C(O)(C)C2C(C(=O)C=CC=CC)=C3O)C -RETENTIONTIME: -CCS: 246.9226757 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -87.00735 70 -99.04379 260 -109.06458 240 -111.04382 90 -113.05952 110 -123.08028 60 -125.02313 90 -127.03881 700 -135.04391 260 -137.05957 170 -153.05453 90 -165.09097 100 -189.09138 50 -191.07056 140 -193.08607 80 -193.12251 120 -203.07069 50 -203.10704 100 -205.12273 240 -215.10715 60 -217.08647 140 -217.1228 180 -219.10207 210 -219.13828 70 -221.11772 90 -229.08656 90 -231.10237 80 -231.1386 170 -233.15428 80 -237.11307 70 -245.11807 90 -247.09738 290 -249.11292 950 -250.11646 80 -257.11829 60 -283.13388 70 -285.14932 80 -299.16498 70 -325.18054 80 -327.19632 170 -329.21228 60 -339.15985 60 -340.16705 70 -341.17563 180 -351.16022 50 -353.17581 70 -369.17056 110 -371.18625 60 -435.21741 80 -437.233 60 -453.22757 60 -479.20746 130 -481.22284 110 -497.21796 1000 -498.22174 310 -499.23358 610 - -NAME: (5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Cyclohexenones -INCHIKEY: CXIHBIKIPKUWBP-XPIMNQETSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)CCC=CC)C3(C(=O)C(O)(C)C2C(C(=O)C=CC=CC)=C3O)C -RETENTIONTIME: -CCS: 246.9226757 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -55.01752 70 -71.04882 80 -83.04885 140 -95.04884 50 -99.04377 720 -109.06457 480 -111.04383 160 -111.0802 70 -113.05948 70 -121.06461 150 -123.04386 70 -123.08031 150 -125.02315 90 -127.03881 880 -135.04387 400 -135.08034 100 -137.05952 260 -149.05969 110 -152.04678 120 -153.05458 270 -163.07538 70 -165.09109 150 -179.03413 70 -189.09128 90 -191.07051 170 -193.08618 140 -203.07063 130 -203.10689 130 -205.08621 70 -205.12262 280 -213.23595 180 -217.08646 120 -217.12274 260 -219.10184 220 -221.11751 50 -229.08653 130 -231.10234 100 -231.1386 160 -243.10225 60 -245.11812 100 -247.09718 150 -249.11275 1000 -250.11665 70 -257.1181 70 -283.13394 60 -285.14951 60 -299.16498 50 -341.17542 50 - -NAME: (5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one -PRECURSORMZ: 497.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O8 -Ontology: Cyclohexenones -INCHIKEY: CXIHBIKIPKUWBP-XPIMNQETSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)CCC=CC)C3(C(=O)C(O)(C)C2C(C(=O)C=CC=CC)=C3O)C -RETENTIONTIME: -CCS: 246.9226757 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -55.0175 110 -57.03319 70 -59.01242 50 -71.04884 200 -81.03319 80 -83.04886 210 -93.03318 90 -95.04884 110 -97.02811 70 -99.04375 1000 -107.04889 170 -109.02813 100 -109.06457 420 -110.03607 60 -111.04382 200 -121.06465 290 -122.03606 50 -123.04386 150 -123.08025 120 -125.02321 100 -127.03883 240 -135.04388 330 -135.08037 140 -136.05179 60 -137.02309 60 -137.05965 150 -138.03099 80 -149.05972 240 -151.0388 90 -152.04683 90 -153.05449 220 -161.05971 60 -163.07526 60 -166.026 50 -173.05977 70 -187.07541 90 -203.07039 60 -217.12283 100 -219.96523 50 -229.08655 50 - -NAME: 3-phenyllactic acid -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Phenylpropanoic acids -INCHIKEY: VOXXWSYKYCBWHO-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 134.3110797 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -72.99167 200 -103.05392 70 -119.04887 200 -147.04391 1000 -148.04729 100 -165.05463 360 - -NAME: 3-phenyllactic acid -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Phenylpropanoic acids -INCHIKEY: VOXXWSYKYCBWHO-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 134.3110797 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -72.99168 440 -103.05399 160 -119.04893 450 -147.04391 1000 -148.04729 90 -165.05457 150 - -NAME: 3-phenyllactic acid -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Phenylpropanoic acids -INCHIKEY: VOXXWSYKYCBWHO-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 134.3110797 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99168 900 -91.05394 90 -101.03829 140 -103.05393 210 -117.03326 70 -119.04893 1000 -120.05222 80 -147.04395 440 - -NAME: Kuwanon C -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 8-prenylated flavones -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 222.6846507 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.02816 170 -121.02812 60 -193.08615 190 -297.04013 80 -299.12833 1000 -300.13193 190 -309.04025 230 -311.12848 100 -421.16544 100 - -NAME: Kuwanon C -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 8-prenylated flavones -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 222.6846507 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -109.02814 330 -121.02821 70 -193.08611 160 -219.06558 170 -243.06575 50 -244.07362 80 -256.07367 60 -283.02454 120 -297.0401 170 -299.12857 1000 -300.13184 180 -309.04013 480 -310.04358 80 -311.12894 50 - -NAME: Kuwanon C -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: 8-prenylated flavones -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 222.6846507 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -65.00184 380 -65.03825 210 -67.01753 120 -109.02817 760 -109.0645 270 -121.02816 180 -124.01526 100 -131.01253 330 -133.02817 290 -133.06461 510 -135.00748 90 -135.04391 50 -147.04393 100 -151.07521 190 -161.02335 110 -163.00256 420 -175.00267 1000 -175.0755 130 -176.01091 150 -177.01848 60 -211.03941 100 -215.03406 110 -219.06564 330 -227.03438 70 -227.07071 60 -229.05008 170 -241.05014 150 -243.06575 130 -255.06577 220 -265.05042 130 -283.02438 180 -297.03967 60 -299.1282 80 -309.04019 270 - -NAME: methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate -PRECURSORMZ: 415.17620849609386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O7 -Ontology: 1-hydroxysteroids -INCHIKEY: ROWKODQLOIEBHL-MXHWVDEXSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C=CC(=O)C(C(=O)OC)(C)C13)C)C(C)C)C -RETENTIONTIME: -CCS: 206.2798753 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 210 -279.13885 50 -307.09753 50 -323.12848 170 -340.13101 1000 -341.13477 210 -355.15497 240 -356.15836 50 -400.15247 330 -401.15588 80 -415.17603 270 -416.17953 60 - -NAME: methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate -PRECURSORMZ: 415.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O7 -Ontology: 1-hydroxysteroids -INCHIKEY: ROWKODQLOIEBHL-MXHWVDEXSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C=CC(=O)C(C(=O)OC)(C)C13)C)C(C)C)C -RETENTIONTIME: -CCS: 206.2798753 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 440 -225.09145 50 -253.12286 80 -264.11514 70 -279.10236 90 -281.11804 180 -307.09738 110 -308.10428 70 -311.12842 150 -323.12848 170 -340.13101 1000 -341.1344 210 - -NAME: methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate -PRECURSORMZ: 415.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O7 -Ontology: 1-hydroxysteroids -INCHIKEY: ROWKODQLOIEBHL-MXHWVDEXSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C=CC(=O)C(C(=O)OC)(C)C13)C)C(C)C)C -RETENTIONTIME: -CCS: 206.2798753 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0124 1000 -197.09618 80 -223.11206 70 -225.09145 250 -235.11237 110 -236.11967 60 -237.09164 60 -238.09946 200 -239.10669 100 -248.08385 110 -251.10742 200 -252.11525 250 -253.12296 250 -263.10757 140 -264.11533 300 -266.09464 110 -279.10229 280 -280.10727 80 -281.1181 160 -307.09732 100 -311.12866 80 - -NAME: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid -PRECURSORMZ: 528.26025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H39NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: FXPWZCUQBSEHTH-QZRFOHQJSA-N -SMILES: O=C(OC1C(OC)C2=C(C(=O)N(C2)C(C(=O)O)CCC(=O)O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01244 60 -93.06959 260 -119.04897 340 -121.02818 60 -128.03404 80 -137.05957 820 -138.0629 60 -187.14839 130 -212.09207 50 -246.14954 100 -260.16541 370 -261.16891 60 -270.18622 170 -298.14456 80 -314.17596 90 -316.15509 130 -328.19144 400 -329.19498 80 -331.17847 50 -346.20212 1000 -347.20541 200 -364.2128 280 -365.21576 60 -528.26025 50 - -NAME: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid -PRECURSORMZ: 528.26025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H39NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: FXPWZCUQBSEHTH-QZRFOHQJSA-N -SMILES: O=C(OC1C(OC)C2=C(C(=O)N(C2)C(C(=O)O)CCC(=O)O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01243 110 -91.05395 250 -93.0696 350 -119.04897 660 -128.03409 50 -136.07549 160 -137.05957 1000 -187.14832 160 -213.10455 300 -213.11447 80 -245.14148 80 -246.14961 300 -260.16537 770 -261.16895 110 -270.18616 210 -298.14468 350 -314.17593 150 -316.15521 150 -328.19125 330 -346.20206 750 -347.20541 160 - -NAME: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid -PRECURSORMZ: 528.26025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H39NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: FXPWZCUQBSEHTH-QZRFOHQJSA-N -SMILES: O=C(OC1C(OC)C2=C(C(=O)N(C2)C(C(=O)O)CCC(=O)O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01243 280 -65.03826 70 -91.05397 1000 -93.0696 310 -94.02848 260 -96.95878 160 -119.04897 490 -136.07556 60 -137.05966 550 -160.03932 710 -162.09135 60 -213.11516 180 -218.08167 190 -220.03271 120 -220.04053 120 -230.11821 200 -245.14188 110 -246.14952 270 -260.1655 570 -298.14465 960 -346.20233 100 - -NAME: 6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0?,??.0?,??.0?,??.0?,??]henicos-19-ene-8,14,21-trione -PRECURSORMZ: 467.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O8 -Ontology: Prostaglandins and related compounds -INCHIKEY: IUXAGRKMQRVAMG-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C56C=CC(=O)C6(C(=O)C(O)C4(C)C73OC17)C(OC5)(C)C -RETENTIONTIME: -CCS: 211.9985187 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -72.99171 220 -93.03318 50 -96.95873 50 -121.06463 60 -133.06465 60 -135.04388 160 -149.05966 100 -151.07535 50 -161.05975 70 -163.07535 140 -179.0705 80 -202.09918 50 -203.10706 80 -206.05762 530 -207.06265 60 -229.08653 70 -231.10211 150 -237.1644 80 -281.11813 90 -359.16504 60 -363.15991 80 -375.15967 70 -377.17569 50 -391.15497 120 -401.13889 110 -419.14978 1000 -420.15326 260 - -NAME: 6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0?,??.0?,??.0?,??.0?,??]henicos-19-ene-8,14,21-trione -PRECURSORMZ: 467.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O8 -Ontology: Prostaglandins and related compounds -INCHIKEY: IUXAGRKMQRVAMG-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C56C=CC(=O)C6(C(=O)C(O)C4(C)C73OC17)C(OC5)(C)C -RETENTIONTIME: -CCS: 211.9985187 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -67.01751 100 -72.99168 410 -81.03315 140 -83.01241 70 -83.0488 110 -93.03319 130 -96.95872 260 -107.04886 90 -111.04379 60 -121.02813 60 -121.0645 200 -133.06456 210 -135.04384 490 -147.08031 60 -149.05956 320 -151.07524 60 -159.04399 80 -161.05965 100 -163.03897 120 -163.07545 360 -177.05473 190 -178.06271 90 -179.07036 150 -185.09621 110 -202.09914 180 -203.10687 180 -206.05766 1000 -213.48824 230 -229.08633 130 -231.10202 160 -281.11795 170 -305.11792 100 -363.15979 70 -401.13837 420 -402.14246 80 -419.14954 850 -420.15323 230 - -NAME: 6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0?,??.0?,??.0?,??.0?,??]henicos-19-ene-8,14,21-trione -PRECURSORMZ: 467.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O8 -Ontology: Prostaglandins and related compounds -INCHIKEY: IUXAGRKMQRVAMG-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C56C=CC(=O)C6(C(=O)C(O)C4(C)C73OC17)C(OC5)(C)C -RETENTIONTIME: -CCS: 211.9985187 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -65.03828 220 -67.01753 410 -68.9968 240 -72.99168 500 -81.03319 600 -83.01247 110 -83.04884 340 -93.03323 480 -96.95872 620 -105.06953 70 -107.04881 250 -121.02813 190 -121.06449 420 -133.06462 870 -135.04385 1000 -145.06464 70 -146.03627 110 -149.05963 540 -157.06464 80 -159.0441 550 -159.08038 60 -161.05969 160 -163.03899 860 -163.07541 390 -171.08046 130 -177.05476 570 -178.06252 60 -183.08046 70 -185.09631 140 -206.05775 240 -220.03049 70 -220.04193 140 - -NAME: Atalaphylline -PRECURSORMZ: 378.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: Acridones -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -266.04572 60 -280.06116 220 -292.06119 150 -322.10815 120 -335.11578 50 -378.17075 1000 -379.17395 240 - -NAME: Atalaphylline -PRECURSORMZ: 378.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: Acridones -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -266.04572 230 -268.06137 80 -280.06116 1000 -281.0647 160 -292.06122 870 -293.06473 150 -308.0925 70 -320.09262 240 -322.10812 290 -323.11221 70 -334.10831 150 -335.11472 80 -378.17087 510 -379.17395 120 - -NAME: Atalaphylline -PRECURSORMZ: 378.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: Acridones -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -236.07112 50 -252.06627 140 -264.06622 80 -266.04556 310 -268.06137 100 -279.05301 50 -280.06116 980 -281.06458 160 -292.06125 1000 -293.06467 170 -302.08179 70 -306.07678 120 -308.09244 60 -320.09219 240 -322.10828 50 -334.108 210 - -NAME: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: MACFXELYCBWKGT-VFTFQOQOSA-N -SMILES: O=C(OC1OC(CO)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 257.9436761 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.02309 160 -169.01314 1000 -170.01657 70 -313.05624 370 - -NAME: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: MACFXELYCBWKGT-VFTFQOQOSA-N -SMILES: O=C(OC1OC(CO)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 257.9436761 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.00745 80 -124.01525 60 -125.02306 560 -151.00252 100 -168.00537 50 -169.01315 1000 -170.01654 70 -313.05621 160 - -NAME: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 635.0889892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: MACFXELYCBWKGT-VFTFQOQOSA-N -SMILES: O=C(OC1OC(CO)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 257.9436761 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.01252 210 -123.00748 140 -124.01528 120 -125.0231 1000 -126.02644 50 -169.01317 200 - -NAME: methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Terpene lactones -INCHIKEY: LEYGRBGYJYVHJL-ZKQFBGJWSA-N -SMILES: O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 175.6659878 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -68.99676 200 -101.02302 390 -158.03619 60 -159.0804 160 -171.08046 60 -172.05193 110 -185.05988 90 -186.06828 70 -187.0755 740 -188.07884 90 -189.05481 480 -190.05806 50 -203.07062 90 -215.07057 1000 -216.07404 140 -231.06569 170 -259.06085 230 -291.1236 50 -293.17905 70 - -NAME: methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Terpene lactones -INCHIKEY: LEYGRBGYJYVHJL-ZKQFBGJWSA-N -SMILES: O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 175.6659878 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -68.99677 460 -96.95872 90 -101.02307 380 -130.04108 80 -131.08537 60 -149.02322 80 -149.09599 70 -158.03621 130 -159.08046 290 -171.08057 70 -172.05196 430 -185.05989 110 -186.06804 110 -187.07559 1000 -188.04701 50 -188.07883 120 -189.05479 470 -203.07053 170 -215.07056 470 -216.07411 60 -221.15402 50 -231.06567 160 -259.06085 80 - -NAME: methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Terpene lactones -INCHIKEY: LEYGRBGYJYVHJL-ZKQFBGJWSA-N -SMILES: O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: 175.6659878 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -68.99677 1000 -96.95874 230 -101.02307 160 -105.03328 120 -130.04114 270 -131.08536 120 -143.04906 160 -144.05704 110 -145.02824 60 -145.06471 60 -149.0233 50 -149.09599 110 -156.05695 50 -157.06493 50 -158.03618 210 -159.08057 180 -161.05963 50 -171.04416 280 -172.05212 500 -174.03131 120 -185.06004 60 -186.06775 50 -187.07581 230 -188.04704 110 -189.05498 150 -203.07065 90 - -NAME: (7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one -PRECURSORMZ: 221.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O4 -Ontology: Azaphilones -INCHIKEY: JVUYBLROBHJEJN-NEPJUHHUSA-N -SMILES: O=C1C(=C2C=C(OC=C2C(O)C1(O)C)C)C -RETENTIONTIME: -CCS: 155.2772717 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -78.9845 80 -79.95592 350 -110.95663 130 -111.92808 60 -112.95249 70 -137.05952 80 -143.90025 1000 -161.05968 120 - -NAME: (7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one -PRECURSORMZ: 221.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O4 -Ontology: Azaphilones -INCHIKEY: JVUYBLROBHJEJN-NEPJUHHUSA-N -SMILES: O=C1C(=C2C=C(OC=C2C(O)C1(O)C)C)C -RETENTIONTIME: -CCS: 155.2772717 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 50 -78.9845 170 -79.95593 1000 -80.9638 60 -110.95664 170 -111.92807 110 -112.95247 90 -137.05952 70 -143.90025 900 -161.05969 110 - -NAME: (7R,8R)-7,8-dihydroxy-3,5,7-trimethyl-8H-isochromen-6-one -PRECURSORMZ: 221.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O4 -Ontology: Azaphilones -INCHIKEY: JVUYBLROBHJEJN-NEPJUHHUSA-N -SMILES: O=C1C(=C2C=C(OC=C2C(O)C1(O)C)C)C -RETENTIONTIME: -CCS: 155.2772717 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.98451 130 -79.95593 1000 -110.95663 80 -111.92806 60 -143.90028 90 - -NAME: [7-(hydroxymethyl)-4-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 507.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O11 -Ontology: Iridoid O-glycosides -INCHIKEY: MJPYNCPSXRTGEE-QPJJXVBHSA-N -SMILES: O=C(OC1CC(CO)C2C(OC=C(C)C12)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04893 200 -145.02821 360 -163.03886 1000 -164.04228 90 -507.18649 60 - -NAME: [7-(hydroxymethyl)-4-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 507.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O11 -Ontology: Iridoid O-glycosides -INCHIKEY: MJPYNCPSXRTGEE-QPJJXVBHSA-N -SMILES: O=C(OC1CC(CO)C2C(OC=C(C)C12)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -117.03325 100 -119.04892 830 -120.05222 60 -145.02821 800 -146.0316 70 -163.03886 1000 -164.0423 90 -213.17834 60 - -NAME: [7-(hydroxymethyl)-4-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 507.1871643066406 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O11 -Ontology: Iridoid O-glycosides -INCHIKEY: MJPYNCPSXRTGEE-QPJJXVBHSA-N -SMILES: O=C(OC1CC(CO)C2C(OC=C(C)C12)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -117.0332 690 -118.0366 50 -119.04887 1000 -120.05225 70 -135.04388 50 -145.02821 650 -146.03163 50 -163.03897 90 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.21466064453114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: Quinazolines -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -145.03944 150 -186.06639 80 -188.08195 240 -213.05367 90 -214.06169 90 -240.07738 60 -242.093 1000 -243.09671 140 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.21466064453114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: Quinazolines -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -70.02839 60 -132.04419 90 -145.03952 660 -160.03931 60 -160.05049 60 -171.0553 100 -172.05057 60 -186.06625 210 -188.08202 520 -199.08678 70 -213.05371 180 -213.35223 70 -214.06166 150 -225.05363 60 -227.06937 160 -242.09311 1000 -243.09662 140 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.21466064453114 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: Quinazolines -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -70.02839 120 -131.03633 90 -132.04416 150 -145.03944 1000 -146.04282 70 -159.05518 70 -160.03926 70 -160.05042 60 -170.03494 160 -171.05537 360 -172.0507 360 -176.02177 130 -186.06635 100 -188.08197 400 -199.08679 60 -225.06621 80 -242.09277 90 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: ZCKITOSCNKNMMO-YQHZJLNZSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 247.3094699 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01238 800 -61.98692 70 -71.01241 640 -73.02807 70 -85.02805 90 -89.02298 1000 -96.95872 220 -97.02808 70 -101.02299 410 -113.02305 230 -119.03367 160 -125.0231 190 -161.02325 60 -161.04436 60 -176.04677 130 -179.03394 60 -191.07048 90 -194.05754 480 -209.08122 600 -210.08461 60 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: ZCKITOSCNKNMMO-YQHZJLNZSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 247.3094699 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01239 1000 -61.98692 80 -69.03317 60 -71.01241 710 -73.02808 100 -83.01242 60 -85.02805 170 -89.02298 820 -95.01244 50 -96.95871 330 -97.02808 80 -101.023 280 -113.02306 180 -119.03367 60 -125.0231 150 -161.02324 300 -176.04678 300 -179.03395 420 -191.07045 110 -194.05756 850 -195.06094 80 -209.08121 230 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 533.1875610351562 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O14 -Ontology: Phenolic glycosides -INCHIKEY: ZCKITOSCNKNMMO-YQHZJLNZSA-N -SMILES: OCC=CC1=CC(OC)=C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(OC)=C1 -RETENTIONTIME: -CCS: 247.3094699 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 550 -61.98692 70 -71.01241 330 -85.02805 100 -89.02299 300 -96.95871 320 -105.03323 80 -133.02826 50 -151.03883 280 -161.02324 610 -162.02655 50 -176.04678 90 -179.03387 1000 -180.03719 90 -194.05757 160 - -NAME: 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Chromones -INCHIKEY: UTMLPTPULBHGMZ-UHFFFAOYSA-N -SMILES: O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C -RETENTIONTIME: -CCS: 170.9399878 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -97.02819 120 -139.03894 100 -149.05971 80 -165.01833 90 -191.07063 80 -205.05005 140 -218.05792 260 -219.06586 300 -229.08652 130 -247.09726 1000 -248.10083 150 -291.08725 70 - -NAME: 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Chromones -INCHIKEY: UTMLPTPULBHGMZ-UHFFFAOYSA-N -SMILES: O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C -RETENTIONTIME: -CCS: 170.9399878 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01246 170 -81.03323 70 -93.03326 60 -97.02818 780 -121.02824 80 -123.00749 70 -131.04898 130 -138.03104 90 -139.03893 460 -149.05969 400 -163.07542 70 -165.01831 550 -165.0547 90 -166.02686 100 -173.0963 60 -175.03923 220 -181.04979 90 -185.09639 50 -187.07562 60 -191.07063 160 -203.07072 170 -203.10696 90 -204.04218 180 -205.05009 520 -206.0536 60 -218.05795 620 -219.06587 660 -220.06915 90 -229.08659 340 -231.06587 120 -232.07286 60 -247.09729 1000 -248.1008 150 - -NAME: 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Chromones -INCHIKEY: UTMLPTPULBHGMZ-UHFFFAOYSA-N -SMILES: O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C -RETENTIONTIME: -CCS: 170.9399878 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01245 100 -69.03321 100 -81.03324 60 -91.01758 130 -93.03326 150 -95.0125 60 -97.02817 1000 -108.02041 90 -109.02821 200 -121.02825 120 -131.04906 160 -137.02325 130 -138.03116 120 -139.03896 160 -149.05974 150 -165.01833 200 -175.03915 110 -188.04703 50 -189.05507 90 -204.04231 80 -205.05011 110 -218.05806 100 -219.06587 100 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03312 70 -125.02308 1000 -126.02636 50 -151.00243 170 -322.04791 90 -443.11322 60 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03312 180 -107.01247 60 -125.02304 1000 -126.02632 50 -151.00238 170 -307.02448 80 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1453247070312 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03312 1000 -63.02259 60 -65.00182 260 -83.01241 200 -107.0125 150 -125.02307 900 -151.00243 90 -195.04416 60 -307.02472 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4R,5S,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1525.67041015625 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O36 -Ontology: Triterpene saponins -INCHIKEY: ODCQAZGUPKQTMK-GRXQUDFFSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(OC%12OC(C)C(O)C(O)C%12O)C9O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -113.02303 170 -157.01311 80 -469.33157 520 -470.33487 120 -551.33716 120 -563.3371 80 -565.35272 250 -566.3562 70 -583.36328 100 -697.39557 80 -745.41632 140 -759.39563 210 -760.3988 70 -807.41748 140 -808.42029 50 -939.46014 1000 -940.4621 420 -941.4646 80 -1525.66821 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4R,5S,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1525.67041015625 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O36 -Ontology: Triterpene saponins -INCHIKEY: ODCQAZGUPKQTMK-GRXQUDFFSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(OC%12OC(C)C(O)C(O)C%12O)C9O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -113.02303 260 -423.32645 120 -451.32101 180 -469.33167 1000 -470.33487 240 -551.33728 240 -552.34045 70 -563.33722 70 -565.35284 370 -566.35638 110 -583.36334 200 -584.36694 60 -759.39569 150 -760.3988 50 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4R,5S,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1525.67041015625 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O36 -Ontology: Triterpene saponins -INCHIKEY: ODCQAZGUPKQTMK-GRXQUDFFSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(OC%12OC(C)C(O)C(O)C%12O)C9O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -111.00737 50 -113.02305 280 -405.31549 160 -423.32632 1000 -424.32968 240 -439.3208 80 -451.32083 450 -452.32486 110 -469.33154 500 -470.33493 120 -551.3371 60 - -NAME: (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GWVCYAYKRPLWGK-AAMZJHKISA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCO)CO)C)CCC=C(C)C -RETENTIONTIME: -CCS: 207.2269511 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -81.06957 580 -97.02811 90 -107.08526 120 -119.08534 100 -135.11668 140 -149.13232 130 -175.14812 80 -187.14825 340 -243.21149 240 -255.21159 1000 -256.215 200 -335.22266 530 -336.22623 110 - -NAME: (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GWVCYAYKRPLWGK-AAMZJHKISA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCO)CO)C)CCC=C(C)C -RETENTIONTIME: -CCS: 207.2269511 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -81.06957 1000 -97.02811 500 -119.08524 210 -187.14828 500 -214.89236 480 -255.21129 330 - -NAME: (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GWVCYAYKRPLWGK-AAMZJHKISA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCO)CO)C)CCC=C(C)C -RETENTIONTIME: -CCS: 207.2269511 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -81.06946 60 -97.02808 1000 -220.02399 480 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: YOSIWGSGLDDTHJ-WUMBVMKGSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -83.01242 70 -85.02807 1000 -87.00733 100 -89.02297 630 -95.01244 480 -99.04373 580 -101.023 780 -113.02303 720 -119.03365 270 -139.0024 240 -161.04436 50 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: YOSIWGSGLDDTHJ-WUMBVMKGSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.01244 60 -85.02806 1000 -87.00729 80 -89.02299 400 -95.01243 540 -99.04373 620 -101.02301 490 -113.02305 540 -119.03366 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1129.5435791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: YOSIWGSGLDDTHJ-WUMBVMKGSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -85.02808 1000 -87.0074 60 -95.01247 430 -99.04376 370 -101.02299 50 -113.02303 100 -219.90466 120 - -NAME: (E)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]prop-2-enoic acid -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Phenolic glycosides -INCHIKEY: YJSHRIGISKAHBT-JFTDWGSPSA-N -SMILES: O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.03604 120 -135.04391 210 -163.039 1000 -164.04231 90 -207.02913 330 - -NAME: (E)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]prop-2-enoic acid -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Phenolic glycosides -INCHIKEY: YJSHRIGISKAHBT-JFTDWGSPSA-N -SMILES: O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 60 -91.05396 60 -107.0489 110 -119.04892 60 -134.03604 530 -135.04391 640 -136.0472 50 -161.0233 70 -163.03896 1000 -164.04233 90 -207.02925 90 - -NAME: (E)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]prop-2-enoic acid -PRECURSORMZ: 369.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O10 -Ontology: Phenolic glycosides -INCHIKEY: YJSHRIGISKAHBT-JFTDWGSPSA-N -SMILES: O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01242 50 -67.01752 60 -91.05398 200 -93.03323 70 -107.04891 170 -117.03326 110 -119.04891 90 -123.04382 70 -134.03604 1000 -135.03926 50 -135.04399 420 -161.0233 70 -163.03903 120 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Gamma butyrolactones -INCHIKEY: FDLLEBFMOIHMNM-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(OC(=CC2=O)C(=C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 188.4630124 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -171.10156 140 -201.11234 160 -209.11754 150 -211.13327 50 -229.14406 80 -242.02174 50 -312.02744 110 -314.00684 70 -315.01443 750 -329.03003 190 -330.03781 1000 -341.19714 290 -342.19794 110 -343.21249 190 -345.06122 50 -345.22797 100 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Gamma butyrolactones -INCHIKEY: FDLLEBFMOIHMNM-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(OC(=CC2=O)C(=C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 188.4630124 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -83.04884 80 -85.02805 50 -125.0959 50 -133.02829 60 -171.10158 160 -178.99757 70 -185.0071 120 -201.1124 120 -209.11748 100 -211.1333 60 -214.0266 60 -215.03429 260 -229.1441 60 -242.02184 60 -243.02953 60 -287.01947 150 -312.02744 80 -314.00674 70 -315.01443 1000 -329.03 70 -330.0379 200 -341.19699 220 -342.19797 90 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 343.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: Gamma butyrolactones -INCHIKEY: FDLLEBFMOIHMNM-UHFFFAOYSA-N -SMILES: O=C(OC1CC2(OC(=CC2=O)C(=C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: 188.4630124 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03317 60 -59.01241 70 -83.04887 130 -119.04891 60 -123.00741 160 -133.02821 1000 -151.00243 360 -151.974 50 -158.03603 80 -159.04413 60 -171.10155 90 -174.03111 70 -178.99747 480 -180.97684 90 -183.01115 140 -184.0146 180 -185.00708 860 -185.01595 140 -186.01018 100 -186.0313 80 -187.03915 620 -201.01854 240 -202.02628 110 -203.034 70 -213.01866 90 -214.02644 80 -215.0343 530 -243.02963 60 -259.02466 60 -287.01947 110 -315.01425 110 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.06449 310 -235.13344 100 -333.2067 1000 -334.21008 210 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -97.0645 1000 -98.06791 60 -235.13335 290 -333.20673 520 -334.2103 110 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.05389 60 -95.04887 160 -97.06449 1000 -98.06793 60 -235.13348 130 - -NAME: (E)-2-decylpent-2-enedioic acid -PRECURSORMZ: 269.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O4 -Ontology: Long-chain fatty acids -INCHIKEY: BWSQDEWKZUMVIG-ACCUITESSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF018997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95592 100 -80.96376 100 -110.95663 580 -112.9359 1000 -114.93169 60 -156.90813 60 -189.88823 100 -269.12143 300 - -NAME: (E)-2-decylpent-2-enedioic acid -PRECURSORMZ: 269.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O4 -Ontology: Long-chain fatty acids -INCHIKEY: BWSQDEWKZUMVIG-ACCUITESSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF018998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95593 230 -80.96377 180 -110.95663 940 -112.93591 1000 -112.95245 60 -114.93172 60 -269.12149 270 - -NAME: (E)-2-decylpent-2-enedioic acid -PRECURSORMZ: 269.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O4 -Ontology: Long-chain fatty acids -INCHIKEY: BWSQDEWKZUMVIG-ACCUITESSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF018999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95593 390 -80.96378 150 -95.93312 140 -110.95667 1000 -112.93591 450 -112.95245 70 -183.01123 70 -197.02696 200 - -NAME: (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 419.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H40O5 -Ontology: Kaurane diterpenoids -INCHIKEY: FIOZUJXSEZUYCS-MTSAZYMTSA-N -SMILES: O=C(OCC1(O)CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2)CC(C)C -RETENTIONTIME: -CCS: 212.3361088 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -419.27982 1000 -420.28345 270 - -NAME: (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 419.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H40O5 -Ontology: Kaurane diterpenoids -INCHIKEY: FIOZUJXSEZUYCS-MTSAZYMTSA-N -SMILES: O=C(OCC1(O)CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2)CC(C)C -RETENTIONTIME: -CCS: 212.3361088 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98691 50 -213.85106 60 -317.21167 60 -419.28003 1000 -420.2832 270 - -NAME: (1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,9-dimethyl-14-{[(3-methylbutanoyl)oxy]methyl}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 419.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C25H40O5 -Ontology: Kaurane diterpenoids -INCHIKEY: FIOZUJXSEZUYCS-MTSAZYMTSA-N -SMILES: O=C(OCC1(O)CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2)CC(C)C -RETENTIONTIME: -CCS: 212.3361088 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98692 1000 -80.96371 300 -101.05939 340 -220.0085 290 - -NAME: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid -PRECURSORMZ: 459.24603271484386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O8 -Ontology: N-acyl amines -INCHIKEY: VJQANBSDAGCDJE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 660 -98.02336 980 -136.07555 60 -153.10216 70 -155.11783 80 -163.08656 130 -181.0972 1000 -182.10074 90 -199.10789 260 -217.11861 530 -241.119 100 -259.12964 80 - -NAME: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid -PRECURSORMZ: 459.24603271484386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O8 -Ontology: N-acyl amines -INCHIKEY: VJQANBSDAGCDJE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 480 -98.02336 1000 -136.07552 60 -153.10213 80 -163.08655 110 -181.09718 410 -199.10797 60 -213.55077 60 -217.11884 110 - -NAME: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid -PRECURSORMZ: 459.24603271484386 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36N4O8 -Ontology: N-acyl amines -INCHIKEY: VJQANBSDAGCDJE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01242 410 -98.02337 1000 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3201904296875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: Oligopeptides -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.03941 210 -144.07661 140 -212.13974 200 -322.18817 520 -323.19128 70 -340.19855 1000 -341.20203 150 -469.25662 140 -479.26193 100 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3201904296875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: Oligopeptides -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -87.05497 110 -109.03935 1000 -113.03424 90 -113.07068 240 -116.0492 50 -126.06599 390 -127.05002 100 -137.07077 70 -141.06569 90 -142.06496 90 -144.07664 530 -155.08144 60 -170.05608 60 -172.10811 80 -182.12881 130 -195.11295 190 -208.14479 60 -212.13976 740 -213.14301 60 -225.13509 90 -269.16183 50 -322.18814 580 -323.19128 80 -340.19864 320 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3201904296875 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: Oligopeptides -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019044; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -66.03349 80 -73.03931 160 -87.055 410 -97.03933 160 -99.05502 60 -109.03937 620 -113.03429 70 -113.07068 440 -115.08633 150 -116.04914 130 -126.06595 1000 -127.04997 140 -137.07076 70 -141.0657 70 -142.06499 180 -144.07663 270 -154.09743 50 -167.11792 120 -182.12895 80 -195.11308 140 -212.13971 250 -225.13503 140 - -NAME: (1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0?,??.0?,??.0?,??.0?,??]henicosa-2,9,11,13-tetraen-21-one -PRECURSORMZ: 351.1714172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O3 -Ontology: Aminoquinolines and derivatives -INCHIKEY: BOPPUHZKIKFBHH-GEOUXAIOSA-N -SMILES: O=C1N2C3=CC(OC)=C(OC)C=C3C4CCN5CC=CC6(C1)CCC4C256 -RETENTIONTIME: -CCS: 190.102019 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01243 70 -61.98693 860 -79.95592 110 -89.02296 50 -96.95873 640 -169.07596 310 -179.1179 80 -213.06622 70 -221.12889 50 -255.23242 110 -263.00134 110 -265.14786 400 -266.151 60 -267.11365 90 -269.24832 70 -281.09277 150 -281.16562 100 -283.26392 360 -284.26718 60 -296.116 60 -297.12411 90 -307.14471 50 -309.08798 370 -309.12411 110 -309.16055 290 -317.13092 50 -325.11914 150 -336.11121 70 -338.12723 50 -349.24142 200 -350.24472 80 -351.09793 80 -351.13498 150 -351.1994 90 -351.22058 660 -352.22385 120 -353.07788 170 -353.11426 310 -353.15036 250 -353.1994 1000 -353.21698 740 -353.34177 70 - -NAME: (1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0?,??.0?,??.0?,??.0?,??]henicosa-2,9,11,13-tetraen-21-one -PRECURSORMZ: 351.1714172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O3 -Ontology: Aminoquinolines and derivatives -INCHIKEY: BOPPUHZKIKFBHH-GEOUXAIOSA-N -SMILES: O=C1N2C3=CC(OC)=C(OC)C=C3C4CCN5CC=CC6(C1)CCC4C256 -RETENTIONTIME: -CCS: 190.102019 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98693 410 -79.95593 140 -96.95872 1000 -169.07597 270 -265.14777 120 -281.09308 60 -283.26398 110 -309.08817 80 -309.16052 50 -351.2207 180 -353.19754 200 -353.21716 370 - -NAME: (1S,8R,16S,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0?,??.0?,??.0?,??.0?,??]henicosa-2,9,11,13-tetraen-21-one -PRECURSORMZ: 351.1714172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O3 -Ontology: Aminoquinolines and derivatives -INCHIKEY: BOPPUHZKIKFBHH-GEOUXAIOSA-N -SMILES: O=C1N2C3=CC(OC)=C(OC)C=C3C4CCN5CC=CC6(C1)CCC4C256 -RETENTIONTIME: -CCS: 190.102019 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98693 270 -79.95594 230 -96.95872 1000 -169.07594 190 -183.01122 120 -197.02695 190 - -NAME: 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Naphthopyrans -INCHIKEY: VBFIGWHJNDFEIS-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3CC12)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95872 50 -127.03874 140 -219.13844 90 -263.12872 1000 -264.13211 150 -359.18649 290 -360.18991 60 - -NAME: 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Naphthopyrans -INCHIKEY: VBFIGWHJNDFEIS-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3CC12)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -71.04883 70 -83.04884 130 -96.95875 90 -109.06458 100 -121.06458 50 -123.08028 90 -127.0388 430 -135.08028 130 -147.08028 60 -153.05455 90 -177.091 130 -219.13847 90 -221.15411 70 -263.12869 1000 -264.13214 150 -359.18631 80 - -NAME: 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile -PRECURSORMZ: 359.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: Naphthopyrans -INCHIKEY: VBFIGWHJNDFEIS-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3CC12)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -55.01753 70 -59.01245 130 -61.98695 140 -67.01751 430 -71.04883 280 -79.05392 150 -83.01247 320 -83.04886 390 -93.03319 100 -95.04884 140 -96.95873 470 -97.06454 110 -99.92442 110 -107.04885 140 -109.02817 80 -109.06455 300 -115.91943 70 -118.9407 100 -121.06462 860 -122.06798 60 -123.08028 420 -127.0388 1000 -128.0421 60 -135.08034 320 -147.04405 50 -147.08034 120 -149.09602 60 -152.91647 60 -153.05458 330 -159.08041 130 -162.06755 110 -171.08055 80 -177.09105 510 -206.09413 80 -221.15392 80 -263.12878 240 - -NAME: 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one -PRECURSORMZ: 463.2602233886719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36N2O4 -Ontology: Isoquinolones and derivatives -INCHIKEY: CLNILJPYOXIKRO-WPSZSDGUSA-N -SMILES: O=C1C=C2C(C=C1OC)=C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 213.1576949 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -447.22797 60 -448.23605 1000 -449.2395 280 -463.25974 220 -464.2627 70 - -NAME: 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one -PRECURSORMZ: 463.2602233886719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36N2O4 -Ontology: Isoquinolones and derivatives -INCHIKEY: CLNILJPYOXIKRO-WPSZSDGUSA-N -SMILES: O=C1C=C2C(C=C1OC)=C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 213.1576949 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -89.0414 90 -173.04721 250 -175.06296 140 -176.07082 200 -433.21249 170 -447.22824 280 -448.23575 1000 -449.23935 260 - -NAME: 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one -PRECURSORMZ: 463.2602233886719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36N2O4 -Ontology: Isoquinolones and derivatives -INCHIKEY: CLNILJPYOXIKRO-WPSZSDGUSA-N -SMILES: O=C1C=C2C(C=C1OC)=C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 213.1576949 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98693 70 -89.04141 90 -118.06486 70 -145.05209 110 -146.05989 110 -159.03149 50 -160.03931 200 -161.04723 300 -162.05515 70 -173.04723 1000 -174.05548 460 -175.06308 480 -176.07092 550 -200.07091 240 -201.07901 140 -417.1814 50 -431.19666 70 - -NAME: 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid -PRECURSORMZ: 335.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O8 -Ontology: Naphthopyranones -INCHIKEY: JJKCJXIYVNHIOS-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C2(O)C(=O)C=3C(O)=CC=CC3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -161.02332 160 -185.05989 50 -187.03915 60 -188.01054 150 -189.0549 60 -190.02631 100 -191.03432 70 -191.07047 70 -201.0549 120 -204.04205 90 -205.05002 80 -206.02124 710 -207.02457 80 -216.04204 200 -217.05003 200 -219.06551 140 -229.04996 1000 -230.05334 140 -247.06071 70 -255.06598 80 -273.07663 70 - -NAME: 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid -PRECURSORMZ: 335.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O8 -Ontology: Naphthopyranones -INCHIKEY: JJKCJXIYVNHIOS-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C2(O)C(=O)C=3C(O)=CC=CC3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -159.04407 70 -161.02327 510 -173.02336 80 -173.05972 90 -176.01048 80 -185.05972 80 -187.03908 160 -188.01062 350 -189.01878 190 -189.05478 110 -190.02657 190 -191.03453 130 -191.07053 70 -199.07564 50 -201.05502 280 -204.04205 160 -205.01361 50 -205.05016 100 -206.02138 880 -207.02483 90 -211.03929 120 -216.04225 270 -217.05022 210 -227.07071 50 -229.05016 1000 -230.05342 130 -240.04259 60 -255.06584 60 - -NAME: 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid -PRECURSORMZ: 335.0772399902344 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O8 -Ontology: Naphthopyranones -INCHIKEY: JJKCJXIYVNHIOS-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C2(O)C(=O)C=3C(O)=CC=CC3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -91.01756 70 -93.0332 100 -96.95872 120 -109.02817 50 -117.03325 90 -119.01256 140 -121.02817 110 -131.04904 60 -132.0204 500 -133.02832 220 -143.04895 70 -145.02826 110 -157.06473 50 -158.03624 60 -159.04408 330 -160.01546 220 -161.0233 1000 -162.02663 90 -171.04398 50 -173.02328 200 -173.05974 170 -174.03137 120 -175.03917 60 -176.01053 140 -183.04425 50 -185.05989 60 -187.0392 280 -188.01065 440 -189.01857 760 -189.05479 150 -190.0269 280 -191.03412 70 -200.01068 80 -201.05502 470 -204.04199 110 -205.01361 230 -206.02142 490 -211.03937 230 -215.03433 210 -216.04169 100 -229.0502 190 - -NAME: methyl 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Naphthopyranones -INCHIKEY: IHXLRPOTFALLKF-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 187.9337607 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -68.99678 70 -101.02307 170 -159.04398 60 -161.02322 110 -183.04424 160 -185.02341 60 -187.03909 1000 -188.04208 100 -200.04712 60 -201.05495 310 -211.03931 110 -227.03441 80 -229.05009 60 -259.06085 250 -303.08704 120 -331.08188 790 -332.08533 150 - -NAME: methyl 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Naphthopyranones -INCHIKEY: IHXLRPOTFALLKF-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 187.9337607 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -68.99679 100 -101.02307 110 -159.04398 70 -161.02328 150 -174.03133 60 -183.04422 220 -185.02347 80 -187.03909 1000 -188.04227 110 -200.04707 140 -201.05492 320 -211.03935 70 -227.03444 90 -259.06076 140 -331.08185 80 - -NAME: methyl 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetate -PRECURSORMZ: 331.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O7 -Ontology: Naphthopyranones -INCHIKEY: IHXLRPOTFALLKF-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 187.9337607 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -67.0175 150 -68.99677 170 -117.03323 80 -131.04892 60 -143.04898 370 -159.04407 120 -161.02328 270 -171.04404 70 -173.02327 140 -174.03123 60 -183.04417 250 -185.02338 190 -186.03148 70 -187.03912 1000 -188.04247 110 -199.03917 100 -200.0472 200 -201.05507 260 -211.03937 60 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -119.04884 100 -165.01828 120 -190.99768 300 -205.01338 120 -207.02914 80 -217.01352 90 -229.04997 110 -231.0293 160 -249.03998 60 -311.05569 1000 -312.05933 190 -351.08713 300 -352.09052 70 -353.06656 90 -377.06613 70 -395.0766 130 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -93.0332 130 -119.04885 520 -123.00738 60 -143.04898 100 -145.02823 80 -163.00252 240 -165.01826 360 -185.05986 70 -187.03911 100 -189.01837 60 -190.99767 1000 -192.00121 70 -205.01337 410 -205.04971 80 -207.0291 110 -213.12709 110 -217.01357 160 -229.04996 50 -231.0293 400 -249.03984 60 -283.06082 120 -311.05573 480 -312.05927 80 -351.08713 140 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -93.03319 130 -117.03324 110 -119.04884 1000 -120.05218 70 -121.02812 80 -123.00739 190 -135.00746 120 -137.02312 80 -143.04901 130 -145.02831 130 -163.00252 730 -163.03896 60 -165.01825 190 -177.01836 100 -187.03905 150 -189.0183 50 -190.99759 320 -205.0134 120 -231.02928 60 - -NAME: (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: RSFFUWNYMOEBFP-RUIYBKDTSA-N -SMILES: O=C1C(=CC2OC3CC(O)C(C)(C43OC4)C2(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.95868 420 -279.16324 1000 -279.23245 150 -280.16693 140 -281.24829 420 - -NAME: (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: RSFFUWNYMOEBFP-RUIYBKDTSA-N -SMILES: O=C1C(=CC2OC3CC(O)C(C)(C43OC4)C2(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95868 1000 -279.16321 410 -280.16696 60 -281.24826 120 - -NAME: (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one -PRECURSORMZ: 279.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: RSFFUWNYMOEBFP-RUIYBKDTSA-N -SMILES: O=C1C(=CC2OC3CC(O)C(C)(C43OC4)C2(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -79.95594 70 -96.95868 1000 - -NAME: verruculotoxin -PRECURSORMZ: 243.15028381347662 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O -Ontology: Alpha amino acid amides -INCHIKEY: CUANCTHYEDWUMU-KBPBESRZSA-N -SMILES: OC1=NC(CC=2C=CC=CC2)CN3CCCCC13 -RETENTIONTIME: -CCS: 163.668624 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98689 350 -110.95665 1000 -110.97433 590 -112.95239 70 -152.9101 90 -162.83932 340 -164.83615 60 -179.88159 60 -197.90556 120 -198.9034 120 -244.90759 60 - -NAME: verruculotoxin -PRECURSORMZ: 243.15028381347662 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O -Ontology: Alpha amino acid amides -INCHIKEY: CUANCTHYEDWUMU-KBPBESRZSA-N -SMILES: OC1=NC(CC=2C=CC=CC2)CN3CCCCC13 -RETENTIONTIME: -CCS: 163.668624 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98689 440 -106.91711 90 -110.95665 1000 -110.97434 570 -112.95241 70 -152.9101 90 -162.83931 330 -164.83614 60 -179.88159 70 - -NAME: verruculotoxin -PRECURSORMZ: 243.15028381347662 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O -Ontology: Alpha amino acid amides -INCHIKEY: CUANCTHYEDWUMU-KBPBESRZSA-N -SMILES: OC1=NC(CC=2C=CC=CC2)CN3CCCCC13 -RETENTIONTIME: -CCS: 163.668624 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.9869 680 -79.95592 130 -94.0284 60 -95.93307 300 -106.91711 200 -110.95666 1000 -110.97435 680 -112.95242 80 -162.83932 230 -179.88156 60 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: ABTNALLHJFCFRZ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01242 60 -73.02805 100 -101.02307 350 -125.02307 80 -143.03371 60 -161.04437 50 -471.34738 1000 -472.35107 270 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: ABTNALLHJFCFRZ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.01242 90 -73.02806 110 -101.02306 260 -125.02306 50 -471.34738 1000 -472.35104 270 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115356445312 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: ABTNALLHJFCFRZ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(O)C8O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -69.03315 190 -71.01243 710 -73.02806 650 -83.01244 340 -85.02812 420 -87.00737 320 -87.04376 70 -97.02812 260 -101.02308 530 -113.02308 60 -125.02307 180 -393.3161 230 -471.34729 1000 -472.35138 280 - -NAME: (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate -PRECURSORMZ: 296.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO6 -Ontology: Hexoses -INCHIKEY: XLGJBANZFAQPOK-UHFFFAOYSA-N -SMILES: O=C(OC1OC(C)C(O)C(O)C1O)C=2C=CC=CC2NC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -297.15247 1000 -298.15585 100 - -NAME: (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate -PRECURSORMZ: 296.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO6 -Ontology: Hexoses -INCHIKEY: XLGJBANZFAQPOK-UHFFFAOYSA-N -SMILES: O=C(OC1OC(C)C(O)C(O)C1O)C=2C=CC=CC2NC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95868 80 -149.00832 60 -183.01106 320 -184.01947 60 -297.15256 1000 -298.15588 90 - -NAME: (3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate -PRECURSORMZ: 296.1139526367188 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO6 -Ontology: Hexoses -INCHIKEY: XLGJBANZFAQPOK-UHFFFAOYSA-N -SMILES: O=C(OC1OC(C)C(O)C(O)C1O)C=2C=CC=CC2NC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95868 90 -149.00832 70 -183.01102 1000 -184.01872 60 -197.02682 70 -297.15259 80 - -NAME: 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: RCFGIEPQSDGMJJ-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC(OC)=C3OCOC3=C2)C -RETENTIONTIME: -CCS: 219.5092508 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01242 460 -61.98692 320 -79.95594 140 -80.96378 160 -94.97943 320 -96.95873 1000 -99.92439 60 -100.93227 80 -110.95664 80 -110.97441 110 -111.00741 110 -115.91938 430 -116.91965 100 -116.92712 70 -176.90799 70 -188.08334 50 -255.23273 460 -256.23615 70 -282.9949 60 -284.9744 50 -311.16861 270 -312.17181 60 -401.16141 60 -418.16324 60 -431.22699 190 - -NAME: 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: RCFGIEPQSDGMJJ-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC(OC)=C3OCOC3=C2)C -RETENTIONTIME: -CCS: 219.5092508 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01242 400 -61.98692 310 -79.95596 230 -80.96381 150 -94.97944 300 -96.95873 1000 -99.9244 100 -100.93226 70 -110.95667 80 -110.97443 110 -111.00743 70 -115.91938 400 -116.91966 90 -116.92715 80 -170.88933 60 -176.90797 70 -193.04977 50 -255.2327 220 -282.99524 50 -284.97433 50 -289.05402 70 -311.16858 240 -312.17175 50 -431.22662 100 - -NAME: 6-[3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-4-methoxy-1,3-benzodioxole -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: RCFGIEPQSDGMJJ-UHFFFAOYSA-N -SMILES: O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC(OC)=C3OCOC3=C2)C -RETENTIONTIME: -CCS: 219.5092508 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 300 -61.98692 300 -79.95596 420 -80.96378 140 -94.97945 270 -96.95873 1000 -99.92441 190 -100.93224 60 -110.95662 60 -110.97445 90 -115.91941 370 -116.91969 80 -116.92716 90 -123.00744 60 -170.88927 70 -183.01111 140 -197.02693 70 -289.05383 180 - -NAME: (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione -PRECURSORMZ: 497.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O6 -Ontology: Macrolides and analogues -INCHIKEY: LAJRJVDLKYGLOO-FWSDNECISA-N -SMILES: O=C1OC(CC=2OC=NC2)C(C)CC(C=C(C(=O)OC(CC=3OC=NC3)C(C)CC(C=C1C)C)C)C -RETENTIONTIME: -CCS: 225.4545663 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -59.01239 80 -61.98689 1000 -71.0488 60 -73.02805 90 -79.95591 120 -85.06444 140 -87.0437 60 -94.97939 820 -96.95867 210 -99.04372 120 -109.06451 50 -110.95662 100 -110.97439 90 -113.05941 100 -117.05434 50 -123.08019 700 -124.0834 90 -125.09583 230 -137.05948 60 -151.03883 80 -151.07516 110 -152.99455 90 -161.03441 80 -167.05824 50 -167.07024 360 -168.02908 110 -168.07365 70 -179.10661 340 -180.11 90 -181.03732 70 -181.12239 100 -182.04501 130 -183.05299 90 -183.13792 150 -195.05295 70 -195.06532 130 -196.06068 140 -198.07628 210 -210.07645 90 -269.21188 110 -275.16507 90 -325.18372 60 -499.36371 280 - -NAME: (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione -PRECURSORMZ: 497.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O6 -Ontology: Macrolides and analogues -INCHIKEY: LAJRJVDLKYGLOO-FWSDNECISA-N -SMILES: O=C1OC(CC=2OC=NC2)C(C)CC(C=C(C(=O)OC(CC=3OC=NC3)C(C)CC(C=C1C)C)C)C -RETENTIONTIME: -CCS: 225.4545663 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -57.03314 70 -59.0124 90 -61.98689 1000 -71.0488 80 -73.02807 80 -78.9576 80 -79.95591 200 -83.0488 50 -85.06444 170 -87.04372 70 -94.97938 830 -95.0488 60 -96.95866 270 -99.04371 130 -107.04883 70 -110.95661 90 -110.97435 80 -111.04372 60 -111.08009 50 -113.05945 90 -123.0802 600 -124.08344 80 -125.09583 270 -137.05943 70 -151.03888 50 -151.07516 80 -152.03413 90 -152.99461 100 -161.03445 80 -167.02129 80 -167.05777 60 -167.0701 300 -168.02911 220 -168.07361 60 -179.1066 210 -180.02908 90 -181.03716 120 -181.12218 60 -182.04517 110 -183.05296 110 -183.13795 210 -195.05263 70 -213.30302 90 - -NAME: (3E,5S,7R,8R,11E,13S,15R,16R)-3,5,7,11,13,15-hexamethyl-8,16-bis(1,3-oxazol-5-ylmethyl)-1,9-dioxacyclohexadeca-3,11-diene-2,10-dione -PRECURSORMZ: 497.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38N2O6 -Ontology: Macrolides and analogues -INCHIKEY: LAJRJVDLKYGLOO-FWSDNECISA-N -SMILES: O=C1OC(CC=2OC=NC2)C(C)CC(C=C(C(=O)OC(CC=3OC=NC3)C(C)CC(C=C1C)C)C)C -RETENTIONTIME: -CCS: 225.4545663 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -55.01747 100 -57.03313 80 -59.01241 50 -61.9869 1000 -71.04877 60 -78.95763 150 -79.95591 410 -85.06445 110 -94.97939 710 -95.04881 60 -96.95868 260 -99.04374 70 -107.04881 110 -110.95657 70 -110.97428 60 -111.04375 60 -121.06449 50 -123.08019 210 -124.03903 80 -125.09586 140 -133.03954 80 -138.01837 90 -139.02626 80 -152.03406 170 -166.0134 60 -167.02124 90 -167.07016 90 -168.02919 170 -180.02911 100 -183.01096 50 - -NAME: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid -PRECURSORMZ: 1161.56982421875 -PRECURSORTYPE: [M-H]- -FORMULA: C56H90O25 -Ontology: Triterpene saponins -INCHIKEY: KRRMMMSUTGHBPX-OIRMQMHZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(C(O)CC54C)C(OC(=O)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -83.01237 160 -85.02805 400 -87.00729 210 -87.0437 120 -89.02293 450 -95.01241 330 -97.02805 80 -99.00731 90 -101.02296 1000 -103.03861 220 -112.01518 80 -113.02296 860 -115.03868 430 -119.0336 260 -127.03873 50 -131.03363 390 -137.02309 60 -139.0023 110 -143.03369 620 -145.04932 90 -157.01297 120 -161.04436 100 -163.05998 470 -205.07082 860 -206.07425 50 -471.34711 300 -472.35089 80 -473.36258 490 -474.36597 130 -513.35748 430 -514.36121 120 -515.37323 150 -583.40002 100 -611.39459 150 -853.45966 70 -981.50549 170 -982.50958 80 -1161.56763 320 -1162.57153 180 - -NAME: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid -PRECURSORMZ: 1161.56982421875 -PRECURSORTYPE: [M-H]- -FORMULA: C56H90O25 -Ontology: Triterpene saponins -INCHIKEY: KRRMMMSUTGHBPX-OIRMQMHZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(C(O)CC54C)C(OC(=O)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -83.01237 240 -85.02805 710 -87.00731 470 -87.0437 220 -89.023 390 -95.01242 490 -97.02802 90 -99.00736 120 -101.02301 730 -103.03864 120 -112.01517 70 -113.02302 880 -115.03867 550 -119.03353 80 -131.03354 430 -139.00226 60 -143.03358 390 -145.04933 60 -205.07085 180 -423.32605 160 -469.33151 180 -471.34692 660 -472.35028 160 -473.36258 270 -513.35754 1000 -514.3609 270 - -NAME: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid -PRECURSORMZ: 1161.56982421875 -PRECURSORTYPE: [M-H]- -FORMULA: C56H90O25 -Ontology: Triterpene saponins -INCHIKEY: KRRMMMSUTGHBPX-OIRMQMHZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(C(O)CC54C)C(OC(=O)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -83.0124 260 -85.02803 1000 -85.99949 200 -87.00731 920 -87.04368 160 -95.01241 540 -99.00728 60 -101.02291 70 -113.02296 200 -219.93527 70 -219.94423 70 -261.18561 110 -331.22711 70 -385.27441 60 -421.31042 160 -423.32614 70 -513.35852 60 - -NAME: (2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1103.5643310546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O23 -Ontology: Triterpene saponins -INCHIKEY: DQUUSJCGJNQFPG-PCZJBULYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: 267.8137119 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -83.01238 120 -85.02806 330 -87.00729 150 -87.04371 90 -89.02297 510 -95.01244 290 -97.02809 70 -99.00737 80 -101.02302 1000 -103.03867 250 -112.01522 70 -113.02303 770 -115.03868 370 -119.03359 310 -131.0336 350 -137.02306 50 -139.00232 100 -143.03363 590 -145.0493 90 -157.013 110 -161.04427 120 -163.05992 570 -205.07083 910 -206.07434 60 -247.0818 90 -455.35242 460 -456.35577 120 -457.36813 560 -458.3714 140 -501.35837 50 -525.39398 110 -553.38922 190 -554.39264 60 -795.4541 70 -923.50043 240 -924.50494 110 -957.50476 60 -1103.56311 640 -1104.56689 350 -1105.56995 90 - -NAME: (2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1103.5643310546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O23 -Ontology: Triterpene saponins -INCHIKEY: DQUUSJCGJNQFPG-PCZJBULYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: 267.8137119 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -83.01238 170 -85.02805 500 -87.00733 300 -87.04369 160 -89.02301 340 -95.01242 360 -97.02809 70 -99.00735 80 -101.02301 590 -103.03864 80 -112.01517 60 -113.02302 670 -115.03864 390 -119.03352 70 -131.0336 310 -143.03363 300 -205.07083 180 -437.3414 110 -453.33698 50 -455.35239 1000 -456.35599 250 -457.36807 300 -458.37146 60 - -NAME: (2S,3S,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-6-{[(1S,2R,4S,5R,10S,13R,17S)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1103.5643310546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O23 -Ontology: Triterpene saponins -INCHIKEY: DQUUSJCGJNQFPG-PCZJBULYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: 267.8137119 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -83.01238 230 -85.02805 1000 -85.99949 210 -87.0073 850 -87.04375 170 -95.01241 530 -101.02298 60 -113.02302 220 -219.89978 70 -219.91931 50 -407.29453 50 -437.30621 160 -437.34088 170 -453.33685 160 -455.35245 750 -456.35605 90 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: Fatty alcohols -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01242 180 -61.98692 80 -83.01243 150 -114.05469 1000 -121.06459 80 -133.06462 110 -140.07047 480 -151.07529 590 -152.07857 50 -163.07529 200 -261.18552 50 -271.22775 120 -285.25851 50 -389.26953 60 -433.28302 180 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: Fatty alcohols -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 260 -61.98692 90 -83.01242 190 -95.04886 70 -105.06963 70 -112.01526 80 -114.05472 1000 -118.04105 70 -121.06458 190 -133.06459 140 -140.07043 590 -151.07523 440 -163.07526 100 -271.22772 190 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: Fatty alcohols -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01752 60 -59.01241 390 -61.98693 180 -71.01244 60 -80.02531 50 -83.01242 260 -93.03318 110 -95.04884 150 -96.00765 80 -105.06956 130 -106.04108 180 -112.01523 160 -114.0547 1000 -118.04104 120 -121.06451 180 -133.06459 130 -140.07047 690 -149.05974 50 -151.07538 80 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol -PRECURSORMZ: 363.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XUWSHXDEJOOIND-MEVVXUJLSA-N -SMILES: OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O -RETENTIONTIME: -CCS: 178.4631365 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01243 1000 -71.01244 600 -72.99171 100 -85.02812 250 -89.02302 680 -97.02812 210 -99.0074 280 -101.02305 290 -113.02308 380 -119.03371 210 -125.02316 470 -137.05956 70 -139.03883 510 -157.04951 380 -165.05464 570 -166.05795 50 -183.06531 320 -201.07602 160 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol -PRECURSORMZ: 363.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XUWSHXDEJOOIND-MEVVXUJLSA-N -SMILES: OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O -RETENTIONTIME: -CCS: 178.4631365 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01243 1000 -71.01243 550 -72.99171 90 -85.02811 240 -89.023 260 -95.01244 50 -95.04886 60 -97.02811 310 -99.00742 330 -101.02304 130 -113.0231 280 -119.03368 50 -121.02823 60 -123.04387 60 -125.02316 360 -137.05956 70 -139.0388 390 -157.04951 110 -165.05463 250 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol -PRECURSORMZ: 363.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XUWSHXDEJOOIND-MEVVXUJLSA-N -SMILES: OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O -RETENTIONTIME: -CCS: 178.4631365 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03318 60 -59.01244 1000 -69.03317 120 -71.01244 500 -72.99171 90 -81.0332 80 -85.02814 220 -95.01246 50 -97.02813 450 -99.00742 330 -113.02312 130 -121.02819 70 -125.02314 100 -139.03888 90 - -NAME: 9-stearolic acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: RGTIBVZDHOMOKC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC#CCCCCCCCC -RETENTIONTIME: -CCS: 178.156958 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -279.23242 1000 -280.23575 190 - -NAME: 9-stearolic acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: RGTIBVZDHOMOKC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC#CCCCCCCCC -RETENTIONTIME: -CCS: 178.156958 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -279.23242 1000 -280.23572 200 - -NAME: 9-stearolic acid -PRECURSORMZ: 279.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: RGTIBVZDHOMOKC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC#CCCCCCCCC -RETENTIONTIME: -CCS: 178.156958 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.95866 1000 -219.95143 890 - -NAME: [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate -PRECURSORMZ: 295.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O4 -Ontology: Fatty acid esters -INCHIKEY: VJOIIYDQDMELSU-OVCLIPMQSA-N -SMILES: O=C(OC1C=COC21OC(=CC#CC#CC)C=C2)C=C(C)C -RETENTIONTIME: -CCS: 190.8950185 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.0124 50 -96.9587 230 -149.00829 70 -220.1461 280 -221.15413 610 -222.15736 180 -236.10489 480 -237.10809 150 -264.98425 60 -281.01553 60 -293.17886 330 -294.18243 110 -297.04666 110 -297.15259 1000 -299.02603 80 - -NAME: [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate -PRECURSORMZ: 295.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O4 -Ontology: Fatty acid esters -INCHIKEY: VJOIIYDQDMELSU-OVCLIPMQSA-N -SMILES: O=C(OC1C=COC21OC(=CC#CC#CC)C=C2)C=C(C)C -RETENTIONTIME: -CCS: 190.8950185 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.01239 50 -96.95868 710 -149.00829 180 -183.01111 260 -184.01886 60 -192.11447 80 -220.14613 470 -221.15408 820 -222.15746 240 -236.10486 270 -237.1082 80 -264.98413 130 -293.17896 170 -294.18234 60 -297.15247 1000 - -NAME: [(2E)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbut-2-enoate -PRECURSORMZ: 295.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O4 -Ontology: Fatty acid esters -INCHIKEY: VJOIIYDQDMELSU-OVCLIPMQSA-N -SMILES: O=C(OC1C=COC21OC(=CC#CC#CC)C=C2)C=C(C)C -RETENTIONTIME: -CCS: 190.8950185 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -79.95588 100 -96.95868 830 -98.95451 60 -148.05165 50 -149.00824 230 -177.09105 120 -183.01111 1000 -184.01897 80 -192.11458 60 -205.12262 210 -206.12582 50 -220.14613 390 -221.15407 440 -222.15753 130 -264.98419 60 -297.1524 90 - -NAME: 3-(5-phenylthiophen-2-yl)prop-2-ynyl Acetate -PRECURSORMZ: 255.0485229492188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2S -Ontology: 2,5-disubstituted thiophenes -INCHIKEY: QWLHSFULTXXQLE-UHFFFAOYSA-N -SMILES: O=C(OCC#CC=1SC(=CC1)C=2C=CC=CC2)C -RETENTIONTIME: -CCS: 175.5346556 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23247 1000 -256.23587 170 - -NAME: 3-(5-phenylthiophen-2-yl)prop-2-ynyl Acetate -PRECURSORMZ: 255.0485229492188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2S -Ontology: 2,5-disubstituted thiophenes -INCHIKEY: QWLHSFULTXXQLE-UHFFFAOYSA-N -SMILES: O=C(OCC#CC=1SC(=CC1)C=2C=CC=CC2)C -RETENTIONTIME: -CCS: 175.5346556 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23253 1000 -256.2359 180 - -NAME: 3-(5-phenylthiophen-2-yl)prop-2-ynyl Acetate -PRECURSORMZ: 255.0485229492188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2S -Ontology: 2,5-disubstituted thiophenes -INCHIKEY: QWLHSFULTXXQLE-UHFFFAOYSA-N -SMILES: O=C(OCC#CC=1SC(=CC1)C=2C=CC=CC2)C -RETENTIONTIME: -CCS: 175.5346556 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019329; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01238 500 -61.98697 160 -79.95593 1000 -96.95872 150 -142.98158 300 -152.91632 490 -184.01898 220 -219.86929 410 -255.23257 560 - -NAME: (5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: Coumaric acid esters -INCHIKEY: CBJNLOVRAFQEQH-VUIINJGZSA-N -SMILES: O=C(O)C=1C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC3=CC=C(O)C=C3)CC1C -RETENTIONTIME: -CCS: 215.9896874 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 160 -71.01243 80 -89.023 70 -119.04895 530 -121.06459 240 -147.0439 380 -163.03891 1000 -164.04227 90 - -NAME: (5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: Coumaric acid esters -INCHIKEY: CBJNLOVRAFQEQH-VUIINJGZSA-N -SMILES: O=C(O)C=1C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC3=CC=C(O)C=C3)CC1C -RETENTIONTIME: -CCS: 215.9896874 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 190 -71.01242 80 -103.054 60 -119.04895 1000 -120.05225 70 -121.06458 330 -147.04393 150 -163.03891 430 - -NAME: (5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid -PRECURSORMZ: 491.1558837890625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O11 -Ontology: Coumaric acid esters -INCHIKEY: CBJNLOVRAFQEQH-VUIINJGZSA-N -SMILES: O=C(O)C=1C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC3=CC=C(O)C=C3)CC1C -RETENTIONTIME: -CCS: 215.9896874 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 140 -117.03328 70 -119.04895 1000 -120.05228 70 -121.0646 140 - -NAME: (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PKAIECBWQZFYRP-SOFGYWHQSA-N -SMILES: O=C(OC1CC2CCC1(C)C2(C)C)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 201.5950893 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -175.03899 50 -314.15198 890 -315.15552 170 -329.17532 1000 -330.17892 210 - -NAME: (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PKAIECBWQZFYRP-SOFGYWHQSA-N -SMILES: O=C(OC1CC2CCC1(C)C2(C)C)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 201.5950893 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.02815 130 -175.03899 70 -177.0182 100 -314.15198 1000 -315.15552 200 -329.1752 200 - -NAME: (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PKAIECBWQZFYRP-SOFGYWHQSA-N -SMILES: O=C(OC1CC2CCC1(C)C2(C)C)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 201.5950893 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -105.0332 120 -133.02811 1000 -134.03136 80 -160.01537 110 -177.01823 160 -314.15201 240 - -NAME: (3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Germacranolides and derivatives -INCHIKEY: CVISOHZWXIVDFN-GSWZGBFJSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(O)C1)CO -RETENTIONTIME: -CCS: 170.6743368 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -83.0488 60 -111.04377 110 -157.10106 210 -175.11171 100 -185.09615 1000 -186.09955 130 -201.09131 70 -203.07053 80 -203.10699 80 -215.10704 60 -229.08635 380 -230.08983 60 -259.09708 100 -277.10776 90 - -NAME: (3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Germacranolides and derivatives -INCHIKEY: CVISOHZWXIVDFN-GSWZGBFJSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(O)C1)CO -RETENTIONTIME: -CCS: 170.6743368 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -83.04881 130 -93.03313 60 -107.04884 50 -111.04375 170 -123.04382 50 -129.06964 80 -141.06967 60 -156.05682 120 -157.10106 270 -159.08035 80 -167.08553 70 -170.07263 140 -175.11174 80 -183.08052 60 -185.09612 1000 -186.09949 130 -201.09134 50 -203.07042 70 -229.08643 210 - -NAME: (3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde -PRECURSORMZ: 277.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O5 -Ontology: Germacranolides and derivatives -INCHIKEY: CVISOHZWXIVDFN-GSWZGBFJSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(O)C1)CO -RETENTIONTIME: -CCS: 170.6743368 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -55.01747 110 -57.03313 130 -65.03821 240 -69.03312 250 -79.05387 140 -81.03313 130 -83.04881 990 -85.02803 60 -91.05388 180 -93.03316 470 -95.04874 100 -96.95871 370 -97.06442 160 -105.06956 160 -106.04094 60 -107.04882 300 -111.04373 470 -115.05392 210 -117.0696 60 -119.04888 150 -121.02811 70 -121.06445 60 -123.04378 200 -128.06189 110 -129.06964 560 -130.04108 90 -131.08521 140 -133.06458 360 -141.06969 430 -143.04893 560 -143.08533 70 -145.06454 80 -155.08534 230 -156.05681 790 -157.06471 260 -157.10104 650 -159.08028 350 -167.08556 280 -169.06485 600 -170.07288 730 -183.08054 370 -185.09619 1000 -186.09933 100 -219.9008 60 - -NAME: steganacin -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Lignan lactones -INCHIKEY: XJTXBUKLGQCZHC-XFQAVAEZSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C=4C(OC)=C(OC)C(OC)=CC4CC5C(=O)OCC15)C -RETENTIONTIME: -CCS: 207.8099037 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98689 70 -78.98444 50 -79.95587 210 -80.96376 50 -94.97936 1000 -96.95867 140 -96.97515 70 -110.9567 50 -110.97437 450 -143.90016 90 -339.12341 110 -339.19919 100 -340.12653 80 -383.11331 110 -384.11646 80 - -NAME: steganacin -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Lignan lactones -INCHIKEY: XJTXBUKLGQCZHC-XFQAVAEZSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C=4C(OC)=C(OC)C(OC)=CC4CC5C(=O)OCC15)C -RETENTIONTIME: -CCS: 207.8099037 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98689 70 -78.98444 50 -79.95589 330 -80.96377 70 -94.97936 1000 -96.95868 210 -96.97519 70 -110.95657 50 -110.97437 440 -143.90016 60 -309.07648 100 -310.0798 60 -324.09937 60 -339.19937 90 - -NAME: steganacin -PRECURSORMZ: 455.1347351074219 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O9 -Ontology: Lignan lactones -INCHIKEY: XJTXBUKLGQCZHC-XFQAVAEZSA-N -SMILES: O=C(OC1C2=CC=3OCOC3C=C2C=4C(OC)=C(OC)C(OC)=CC4CC5C(=O)OCC15)C -RETENTIONTIME: -CCS: 207.8099037 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98691 80 -78.98443 50 -79.95589 820 -80.96376 90 -94.97936 1000 -96.95867 250 -96.97514 70 -110.97437 430 -137.02299 50 -183.01111 80 -294.05255 90 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate -PRECURSORMZ: 505.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O10 -Ontology: Diterpene glycosides -INCHIKEY: RETJNOLVDRGHMX-TXUSJQNKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC3C2(C)CCC4C(=O)OC(C5=COC=C5)CC43C -RETENTIONTIME: -CCS: 227.533101 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01239 100 -61.9869 1000 -89.04135 310 -96.95869 360 -197.9017 70 -200.94429 70 -213.25089 160 -213.26262 90 -213.27049 100 -223.02753 130 -225.00677 50 -255.23245 80 -260.87283 210 -282.99457 260 -283.26389 110 -284.97406 410 -311.16809 120 -325.18375 350 -326.18741 50 -339.19937 100 -357.013 80 -371.06464 60 -415.00076 200 -505.13293 80 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate -PRECURSORMZ: 505.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O10 -Ontology: Diterpene glycosides -INCHIKEY: RETJNOLVDRGHMX-TXUSJQNKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC3C2(C)CCC4C(=O)OC(C5=COC=C5)CC43C -RETENTIONTIME: -CCS: 227.533101 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01238 120 -61.98689 1000 -79.95586 80 -89.04131 300 -96.95866 420 -213.2618 250 -223.02768 70 -260.87305 150 -282.99454 190 -283.26349 60 -284.97403 310 -311.16815 80 -325.18362 390 -339.19949 50 -342.96124 50 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate -PRECURSORMZ: 505.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O10 -Ontology: Diterpene glycosides -INCHIKEY: RETJNOLVDRGHMX-TXUSJQNKSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC3C2(C)CCC4C(=O)OC(C5=COC=C5)CC43C -RETENTIONTIME: -CCS: 227.533101 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 90 -61.9869 1000 -79.95585 190 -89.04134 160 -96.95867 450 -118.94068 180 -183.01102 420 -220.0659 50 -266.96359 70 -268.9429 250 - -NAME: 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 399.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O11 -Ontology: Coumarin glycosides -INCHIKEY: KDWWYRPEBULRGU-KIZWGXMFSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -205.98474 70 -221.00827 1000 -222.01175 110 -236.03189 510 -237.0354 60 - -NAME: 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 399.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O11 -Ontology: Coumarin glycosides -INCHIKEY: KDWWYRPEBULRGU-KIZWGXMFSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -205.9847 410 -221.0083 1000 -222.01166 100 -236.03188 80 - -NAME: 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 399.0932922363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O11 -Ontology: Coumarin glycosides -INCHIKEY: KDWWYRPEBULRGU-KIZWGXMFSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -177.98969 160 -205.98471 1000 -206.98787 90 -221.00835 130 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: Isoquinolones and derivatives -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.05064 50 -235.05078 1000 -236.05432 150 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: Isoquinolones and derivatives -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.0508 1000 -236.05434 150 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: Isoquinolones and derivatives -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -206.04778 60 -207.05569 430 -208.05917 60 -234.04294 110 -235.05084 1000 -236.0544 150 - -NAME: 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Alkyl-phenylketones -INCHIKEY: YLIUZRWENFNXMA-UHFFFAOYSA-N -SMILES: O=C1OC(C(O)=C1CC=2C(O)=C(C=C(C2O)C)C(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.02307 200 -165.0546 1000 -166.058 90 -177.05464 70 - -NAME: 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Alkyl-phenylketones -INCHIKEY: YLIUZRWENFNXMA-UHFFFAOYSA-N -SMILES: O=C1OC(C(O)=C1CC=2C(O)=C(C=C(C2O)C)C(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -113.02307 290 -123.04385 50 -165.0546 1000 -166.05789 90 -177.05475 90 - -NAME: 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one -PRECURSORMZ: 291.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O6 -Ontology: Alkyl-phenylketones -INCHIKEY: YLIUZRWENFNXMA-UHFFFAOYSA-N -SMILES: O=C1OC(C(O)=C1CC=2C(O)=C(C=C(C2O)C)C(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.05392 170 -105.03326 150 -113.02308 620 -121.06462 100 -123.04385 470 -149.02322 240 -165.0546 1000 -166.05797 90 -177.05475 150 - -NAME: [5-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] 10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1797.832763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C84H134O41 -Ontology: Triterpene saponins -INCHIKEY: PNFIGXHZFOIEAJ-DMWKKASYSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)OCC1OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(OC%12OCC(O)C(OC%13OC(C)C(O)C(O)C%13O)C%12O)C%10O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -127.03867 140 -131.03354 370 -143.03362 110 -149.04416 110 -161.04425 150 -179.05492 80 -191.05508 60 -263.07684 230 -281.08731 80 -323.09769 110 -337.11353 150 -367.12393 290 -469.1554 260 -499.1666 360 -631.20868 1000 -632.21216 170 -703.44202 90 -715.22949 80 -747.43195 50 -765.44275 220 -766.44617 70 -879.47406 70 -897.48486 830 -898.48755 290 - -NAME: [5-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] 10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1797.832763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C84H134O41 -Ontology: Triterpene saponins -INCHIKEY: PNFIGXHZFOIEAJ-DMWKKASYSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)OCC1OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(OC%12OCC(O)C(OC%13OC(C)C(O)C(O)C%13O)C%12O)C%10O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -125.02296 280 -127.03864 720 -131.03354 1000 -143.03358 650 -149.04424 120 -161.04425 620 -173.04437 80 -191.05505 260 -205.07083 480 -215.05536 80 -221.0658 80 -233.06604 50 -263.07663 230 -289.09225 90 -307.10284 90 -323.09763 80 -337.11346 670 -338.1167 60 -367.1236 580 -368.12723 60 -469.15543 200 -471.34674 120 -499.16595 370 -500.16898 50 -615.38983 50 -631.20837 150 -633.39966 150 -707.40045 170 -721.41577 210 -722.42084 80 -747.43298 130 -765.4422 970 -766.44586 290 -839.44324 360 -840.44733 110 -853.45795 150 -854.46338 70 -879.47455 70 -897.48474 940 -898.48938 350 - -NAME: [5-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-4-[(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl] 10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1797.832763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C84H134O41 -Ontology: Triterpene saponins -INCHIKEY: PNFIGXHZFOIEAJ-DMWKKASYSA-N -SMILES: O=C(OC1C(O)C(OC(=O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(CO)C(OC8OC(CO)C(O)C(OC9OCC(O)C(O)C9O)C8O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)OCC1OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(OC%12OCC(O)C(OC%13OC(C)C(O)C(O)C%13O)C%12O)C%10O)C(=CCCC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -125.02298 410 -127.03864 830 -131.03354 1000 -143.03362 640 -161.04424 370 -191.05511 130 -205.07083 350 -245.15419 70 -337.11334 130 -367.12378 70 -407.3309 100 -471.34674 150 -575.35785 110 -633.40009 100 -707.40051 640 -708.40387 180 -721.41583 200 -765.44165 260 -766.44537 70 -839.44336 310 -840.4458 100 -897.48352 60 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2129821777344 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: Prostaglandins and related compounds -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01237 1000 -94.97939 430 -110.97436 90 -243.10207 130 -283.11014 70 -303.12338 50 -305.1904 50 -323.20099 180 -367.19073 770 -368.19415 180 -385.20166 140 -411.181 220 -412.18454 50 -427.2121 490 -428.21518 130 -429.19131 350 -430.1947 90 -471.2019 290 -472.20471 80 -489.21274 710 -490.21591 200 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2129821777344 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: Prostaglandins and related compounds -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03314 50 -59.01237 1000 -79.95589 60 -94.97939 320 -110.97437 70 -243.10211 50 -283.11017 50 -323.20126 90 -367.19104 430 -368.1944 110 -385.20148 100 -411.18048 60 -427.21194 90 -429.19104 80 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2129821777344 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: Prostaglandins and related compounds -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03313 70 -59.01238 1000 -79.9559 190 -94.97939 320 -110.9744 70 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: PSFMBXYUQFAGAM-QPJJXVBHSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C1O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 260.5950537 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01242 60 -113.02305 190 -135.04385 150 -161.02322 1000 -162.02663 90 -179.03392 100 -461.16635 110 -623.21948 100 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: PSFMBXYUQFAGAM-QPJJXVBHSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C1O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 260.5950537 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01239 90 -71.01241 120 -85.02806 90 -113.02305 240 -133.02823 160 -135.04384 270 -161.02324 1000 -162.02661 90 -179.03383 100 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: PSFMBXYUQFAGAM-QPJJXVBHSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C1O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 260.5950537 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01239 180 -71.01243 160 -85.02808 210 -95.01242 60 -113.02309 80 -123.0438 50 -132.02037 70 -133.02824 1000 -134.03146 70 -135.04384 410 -161.02325 640 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -259.16995 350 -260.17325 60 -271.17004 750 -272.17331 130 -315.15973 100 -329.2482 1000 -330.2515 230 -373.23792 170 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -259.16995 560 -260.17319 90 -271.17001 1000 -272.17331 170 -329.24814 100 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -159.04398 320 -173.05971 90 -187.07549 190 -199.0755 70 -203.10693 100 -215.10695 60 -215.17984 60 -216.11482 420 -248.10481 100 -259.16995 800 -260.17331 140 -271.17004 1000 -272.17334 190 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: Pyridinones -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -138.01833 340 -139.0262 1000 -140.02945 50 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: Pyridinones -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.02333 90 -138.0184 240 -139.02618 1000 -140.0295 50 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: Pyridinones -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.02336 270 -138.01831 150 -139.02621 1000 -140.03468 60 - -NAME: eupomatenoid 5 -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: HMGCTPMQYVGXSC-SNAWJCMRSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 191.9879361 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -278.09433 1000 -279.09772 190 - -NAME: eupomatenoid 5 -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: HMGCTPMQYVGXSC-SNAWJCMRSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 191.9879361 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -278.09424 1000 -279.09766 200 - -NAME: eupomatenoid 5 -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: HMGCTPMQYVGXSC-SNAWJCMRSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 191.9879361 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -96.9587 330 -205.12254 60 -220.14601 240 -221.15396 260 -249.09158 140 -277.08643 330 -278.09424 1000 -279.09769 200 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2701416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: 7-hydroxyflavonoids -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -109.02811 70 -119.0489 70 -125.02305 70 -135.04384 200 -159.04398 60 -161.02325 270 -201.0549 60 -203.03421 1000 -204.03752 100 -223.16974 120 -239.07086 390 -240.07425 60 -245.0451 90 -263.20126 70 -307.19113 780 -308.19458 140 -383.22232 220 -384.22571 50 -427.21179 120 -437.23273 390 -438.23618 110 -547.26959 340 -548.27258 120 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2701416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: 7-hydroxyflavonoids -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -93.0332 150 -109.02814 120 -119.04882 130 -125.02304 120 -133.02812 140 -135.04382 630 -152.01035 100 -159.04399 250 -161.02322 730 -162.02663 50 -173.05972 50 -201.05472 190 -203.03406 1000 -204.03754 100 -213.03625 100 -213.0387 100 -221.19034 90 -223.16956 430 -224.17303 50 -239.07074 320 -245.04491 60 -263.20139 350 -307.19113 520 -308.19458 90 -341.21155 80 -383.22235 120 -437.23267 170 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2701416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: 7-hydroxyflavonoids -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -81.03316 230 -89.03824 60 -91.05389 60 -93.03317 250 -109.02814 150 -115.05394 50 -117.03323 50 -119.04895 210 -124.01521 120 -125.02307 90 -133.0282 1000 -134.03145 50 -135.04384 700 -159.04395 480 -161.02324 940 -162.02647 60 -171.04405 80 -173.0598 70 -201.05492 90 -203.03404 290 -221.19028 120 -223.16968 510 -224.173 60 -263.20126 160 - -NAME: 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one -PRECURSORMZ: 501.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IDPRQTHSAHGSDW-BTOUMFIXSA-N -SMILES: O=C1C=C(C)C(C=CC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)C)C(C)(C)C1 -RETENTIONTIME: -CCS: 234.2315347 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01237 550 -71.0124 490 -73.02805 130 -85.02803 70 -89.02296 1000 -99.00733 940 -101.02298 160 -113.02302 430 -131.03363 160 -149.04424 210 -161.04433 90 -191.05511 170 - -NAME: 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one -PRECURSORMZ: 501.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IDPRQTHSAHGSDW-BTOUMFIXSA-N -SMILES: O=C1C=C(C)C(C=CC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)C)C(C)(C)C1 -RETENTIONTIME: -CCS: 234.2315347 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01237 890 -71.01239 660 -73.02805 340 -85.02804 180 -89.02295 750 -95.01237 90 -99.00732 1000 -101.02298 160 -113.02301 440 -131.03357 90 -213.30701 130 - -NAME: 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one -PRECURSORMZ: 501.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IDPRQTHSAHGSDW-BTOUMFIXSA-N -SMILES: O=C1C=C(C)C(C=CC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)C)C(C)(C)C1 -RETENTIONTIME: -CCS: 234.2315347 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.03313 50 -59.01237 1000 -71.0124 610 -73.02805 430 -85.02803 310 -89.02298 140 -95.01244 100 -99.00731 370 -101.02298 50 -113.02301 120 - -NAME: 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.0?,?.0?,?.0??,??.0??,??]nonadec-8-en-12-ol -PRECURSORMZ: 545.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38N2O6 -Ontology: Linear diarylheptanoids -INCHIKEY: FOAPBJMMOXYHAN-UHFFFAOYSA-N -SMILES: OC12OC34C(=CC5(C6=CC=C(OC)C(OC)=C6)CCNC5C3)C(C1)C7(C8=CC=C(OC)C(OC)=C8)CCN4C7C2 -RETENTIONTIME: -CCS: 254.9831998 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01237 230 -61.98689 690 -71.01237 50 -89.02298 90 -89.04134 160 -93.03307 60 -94.97938 300 -96.95867 260 -123.04374 50 -135.04378 110 -161.02321 60 -187.06276 70 -188.07065 90 -189.07874 250 -203.03403 290 -213.05844 120 -213.06972 140 -223.02757 220 -229.08607 90 -261.04126 120 -283.12076 80 -283.2637 150 -296.12888 60 -298.14465 260 -307.19119 130 -323.11551 70 -324.12164 70 -325.12985 50 -338.1394 290 -339.14359 200 -371.0654 60 -372.06604 150 -373.06345 80 -400.94867 60 -404.17368 120 -405.17831 160 -437.23245 130 -543.24933 570 -544.25336 1000 -545.25873 270 -547.26855 130 - -NAME: 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.0?,?.0?,?.0??,??.0??,??]nonadec-8-en-12-ol -PRECURSORMZ: 545.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38N2O6 -Ontology: Linear diarylheptanoids -INCHIKEY: FOAPBJMMOXYHAN-UHFFFAOYSA-N -SMILES: OC12OC34C(=CC5(C6=CC=C(OC)C(OC)=C6)CCNC5C3)C(C1)C7(C8=CC=C(OC)C(OC)=C8)CCN4C7C2 -RETENTIONTIME: -CCS: 254.9831998 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01237 300 -61.9869 1000 -79.95583 100 -89.02291 60 -89.0414 420 -93.03307 170 -94.97938 400 -96.95869 430 -108.02032 120 -123.04372 130 -131.03624 90 -132.04405 200 -135.04379 220 -161.02307 150 -174.0549 200 -186.05481 60 -187.06268 60 -188.07072 270 -189.07877 280 -201.05479 50 -203.03421 290 -213.06622 380 -214.06224 80 -223.0276 330 -223.16946 60 -261.04105 110 -264.98398 60 -268.0975 90 -283.26358 120 -307.19061 50 -323.11536 60 -338.13925 120 -339.1431 80 -405.17935 130 -544.25293 120 - -NAME: 7,15-bis(3,4-dimethoxyphenyl)-19-oxa-4,18-diazahexacyclo[10.6.1.0?,?.0?,?.0??,??.0??,??]nonadec-8-en-12-ol -PRECURSORMZ: 545.2656860351562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38N2O6 -Ontology: Linear diarylheptanoids -INCHIKEY: FOAPBJMMOXYHAN-UHFFFAOYSA-N -SMILES: OC12OC34C(=CC5(C6=CC=C(OC)C(OC)=C6)CCNC5C3)C(C1)C7(C8=CC=C(OC)C(OC)=C8)CCN4C7C2 -RETENTIONTIME: -CCS: 254.9831998 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01239 250 -61.98688 1000 -79.95588 270 -89.04135 300 -93.03313 170 -94.97941 330 -96.95866 490 -108.02024 330 -109.028 60 -121.02805 50 -131.03625 80 -132.04413 250 -133.02811 170 -135.04375 120 -158.05989 70 -159.04385 110 -161.02316 160 -171.04388 60 -172.03934 90 -173.04709 100 -174.0551 490 -186.05501 130 -188.07063 190 -189.07771 50 -199.03903 190 -203.03404 50 -213.0549 90 -220.08725 70 -223.02777 290 -223.16974 50 -225.05493 80 -268.09747 80 - -NAME: (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ZTNYRNGTBAGYIZ-VAWYXSNFSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C(=C(C(=O)C2=CC=C(O)C(OC)=C2)C)C -RETENTIONTIME: -CCS: 200.606041 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -108.02027 710 -109.02807 110 -123.00738 50 -123.04377 1000 -124.0471 70 -175.03896 50 -189.05476 180 -216.0419 450 -217.04991 340 -231.06555 450 -232.07018 70 -254.09439 50 -269.11792 50 -271.06094 80 -281.08151 300 -282.08499 60 -295.09698 50 -296.10474 80 -297.07632 210 -311.09207 60 -313.10764 60 -323.09167 50 -325.0712 110 -339.08688 110 -340.09448 390 -341.09824 80 -342.11069 60 -355.11835 180 - -NAME: (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ZTNYRNGTBAGYIZ-VAWYXSNFSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C(=C(C(=O)C2=CC=C(O)C(OC)=C2)C)C -RETENTIONTIME: -CCS: 200.606041 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -108.02021 1000 -109.02359 50 -109.02802 170 -123.00737 50 -123.04378 410 -145.06453 70 -172.05185 60 -173.05978 100 -175.03902 80 -188.047 80 -189.05472 330 -203.07039 50 -214.64099 50 -216.04195 410 -217.04984 410 -231.06563 90 -253.08624 70 -254.09419 80 -266.05801 120 -271.06104 60 -281.08136 230 -282.05313 50 -297.07635 290 -298.08032 60 -311.09216 50 -325.07098 100 -339.08698 90 -340.09357 80 - -NAME: (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ZTNYRNGTBAGYIZ-VAWYXSNFSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C(=C(C(=O)C2=CC=C(O)C(OC)=C2)C)C -RETENTIONTIME: -CCS: 200.606041 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -108.02025 1000 -109.02362 60 -109.02799 230 -145.06454 250 -147.0439 50 -159.04396 50 -161.05968 70 -172.05191 100 -173.05977 150 -174.03116 100 -175.03915 90 -187.039 90 -188.04697 130 -189.05467 390 -216.04196 100 -217.0499 90 -238.06285 110 -253.08647 100 -254.05762 50 -266.05814 90 -267.02972 70 -282.05276 150 - -NAME: [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: ZDJWTWORZULMCQ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C2(OC2(C(=O)C3=CC=C(O)C(OC)=C3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01237 120 -61.9869 140 -75.00729 80 -79.95588 260 -80.9637 160 -83.04876 50 -94.97939 420 -96.95869 1000 -110.97437 70 -371.11816 90 -371.15363 180 -373.13257 100 -373.16785 70 - -NAME: [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: ZDJWTWORZULMCQ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C2(OC2(C(=O)C3=CC=C(O)C(OC)=C3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01237 80 -61.98688 100 -79.95589 350 -80.96373 150 -94.97938 310 -95.95081 50 -96.95866 1000 -214.41174 60 - -NAME: [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone -PRECURSORMZ: 371.1136169433594 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: ZDJWTWORZULMCQ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C2(OC2(C(=O)C3=CC=C(O)C(OC)=C3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01239 60 -61.98691 110 -79.95589 610 -80.9637 140 -94.97939 250 -95.95084 90 -96.95868 1000 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: ATUHGDXZHWBGHX-SXFANQPWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OCC(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95589 530 -94.97939 1000 -96.9587 760 -110.95657 110 -110.97436 410 -123.04376 50 -297.15234 120 -311.16821 510 -312.1716 120 -325.18356 560 -326.18701 110 -339.19907 280 -603.3902 120 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: ATUHGDXZHWBGHX-SXFANQPWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OCC(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -79.9559 770 -94.97939 1000 -96.95869 910 -108.0202 70 -110.95654 90 -110.97433 430 -183.01118 180 -297.15231 60 -311.16821 420 -312.17157 110 -325.1839 470 -326.18707 60 -339.19904 200 -603.38934 100 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-10-[(2S,3R,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1073.5537109375 -PRECURSORTYPE: [M-H]- -FORMULA: C53H86O22 -Ontology: Triterpene saponins -INCHIKEY: ATUHGDXZHWBGHX-SXFANQPWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OCC(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95589 1000 -94.97938 510 -96.95869 650 -108.02031 60 -110.97437 220 -183.01117 850 - -NAME: 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LQMRAHHWCLZHQD-ZHACJKMWSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CCC(C(=O)C=CC(O)(C)C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.1049557 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -120.05664 60 -123.08014 180 -141.09084 110 -175.11169 400 -187.11177 210 -219.1019 70 -231.10193 150 -311.20142 90 -329.21191 140 -373.20139 1000 -374.20499 240 - -NAME: 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LQMRAHHWCLZHQD-ZHACJKMWSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CCC(C(=O)C=CC(O)(C)C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.1049557 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -83.04877 170 -120.05671 490 -123.08018 550 -132.05673 70 -141.09074 200 -175.11174 1000 -176.11504 120 -187.11185 560 -188.11522 70 -218.09407 50 -219.10197 100 -231.10211 290 -373.20169 250 -374.20505 60 - -NAME: 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 373.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LQMRAHHWCLZHQD-ZHACJKMWSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CCC(C(=O)C=CC(O)(C)C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.1049557 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -81.03309 70 -83.04878 270 -120.05672 1000 -121.05995 60 -121.06458 50 -123.08018 320 -132.05673 550 -152.04666 80 -164.04668 90 -175.11176 270 -187.11183 300 - -NAME: 4-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-3-enyl]-2-methoxyphenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: OPAORDVBZRVVNQ-LCYFTJDESA-N -SMILES: OC1=CC=C(C=C1OC)C=C(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 190.5742424 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -121.02814 220 -122.03595 270 -136.05161 340 -146.03595 50 -163.03882 60 -164.04688 130 -175.07539 260 -176.08331 770 -177.08653 90 -178.06242 90 -183.01103 60 -190.0627 60 -190.09898 270 -204.07841 50 -325.18372 1000 -326.18701 600 -327.15948 180 -327.18106 110 - -NAME: 4-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-3-enyl]-2-methoxyphenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: OPAORDVBZRVVNQ-LCYFTJDESA-N -SMILES: OC1=CC=C(C=C1OC)C=C(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 190.5742424 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -121.0281 640 -122.0359 250 -136.05168 190 -160.05179 50 -164.04665 90 -175.07532 900 -176.08366 590 -177.08656 50 -183.01106 560 -184.0144 60 -190.09903 160 -214.96786 80 -325.1839 1000 -326.18723 640 -327.17969 100 - -NAME: 4-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-3-enyl]-2-methoxyphenol -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: OPAORDVBZRVVNQ-LCYFTJDESA-N -SMILES: OC1=CC=C(C=C1OC)C=C(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 190.5742424 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -93.03316 70 -119.0489 50 -119.08522 60 -121.02811 580 -133.06453 70 -160.0517 160 -175.07541 400 -183.01114 1000 -184.01396 190 -185.00708 100 -197.02696 60 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 901.2619018554688 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UKLPMOHKLUPGON-JEXZMAAQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)=CC(O)=C14)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02432 300 -284.03198 1000 -285.03909 400 -446.08456 130 -739.20966 90 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 901.2619018554688 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UKLPMOHKLUPGON-JEXZMAAQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)=CC(O)=C14)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -227.03426 90 -255.02943 330 -256.03568 70 -283.02432 720 -284.03192 1000 -285.039 350 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 901.2619018554688 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UKLPMOHKLUPGON-JEXZMAAQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)=CC(O)=C14)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -183.04408 70 -211.0394 60 -227.03436 370 -255.02945 1000 -256.03308 130 -283.02457 230 -284.03088 70 -285.04013 60 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -191.03412 250 -192.0426 70 -203.03423 120 -245.08144 60 -246.08926 50 -343.1911 70 -355.15479 630 -356.15833 130 -387.181 1000 -388.18451 230 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -178.02603 60 -187.07552 220 -191.03413 1000 -192.04219 180 -201.09128 80 -203.03413 550 -214.09508 50 -217.05011 50 -229.08658 60 -231.06586 140 -232.07362 70 -245.08163 310 -246.08716 60 -355.15497 410 -356.15848 100 -387.18103 280 -388.18475 70 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -119.04887 60 -147.04399 60 -163.03899 50 -173.05995 140 -187.07564 400 -191.03407 1000 -192.03731 90 -201.09135 250 -203.03424 510 -204.03777 60 -231.06569 90 -245.08144 210 - -NAME: 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HJBUYKZTEBZNSH-UZQFATADSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 219.7117126 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.0489 450 -135.00742 530 -151.03885 100 -153.01807 140 -255.06581 1000 -256.06931 150 - -NAME: 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HJBUYKZTEBZNSH-UZQFATADSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 219.7117126 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.01749 80 -119.0489 1000 -120.05222 70 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Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01239 310 -61.98689 190 -72.99169 120 -78.9845 120 -79.95592 180 -80.96375 180 -83.04881 60 -89.02299 190 -94.97942 370 -96.95869 1000 -98.95451 50 -99.04374 220 -101.05943 590 -110.95662 350 -110.97431 90 -121.02822 50 -125.09585 50 -227.03436 80 -245.04512 70 -255.23257 80 -279.19629 350 -283.26385 60 -293.17615 60 -335.14969 70 -406.96143 60 -425.2569 130 -426.26038 60 -427.16348 150 - -NAME: [8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate -PRECURSORMZ: 427.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O7 -Ontology: Angular pyranocoumarins -INCHIKEY: MYXNOIIPXWBFFR-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)CC(C)C)C(OC(=O)C=C(C)C)C32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 220 -61.98691 140 -72.99169 100 -78.9845 70 -79.95593 280 -80.96375 150 -89.02297 110 -94.97943 260 -96.9587 1000 -99.04375 130 -101.05943 410 -110.95663 230 -110.97432 60 -237.18556 50 -279.19632 170 - -NAME: [8,8-dimethyl-10-(3-methylbut-2-enoyloxy)-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate -PRECURSORMZ: 427.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O7 -Ontology: Angular pyranocoumarins -INCHIKEY: MYXNOIIPXWBFFR-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)CC(C)C)C(OC(=O)C=C(C)C)C32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 170 -61.9869 130 -63.96102 70 -72.99171 60 -79.95593 480 -80.96376 130 -89.023 60 -94.97943 220 -95.93314 60 -95.95087 70 -96.95871 1000 -98.95449 50 -101.05943 190 -110.95662 180 - -NAME: (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate 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(8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3-f]chromen-9-yl) (Z)-2-methylbut-2-enoate -PRECURSORMZ: 341.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O6 -Ontology: Angular pyranocoumarins -INCHIKEY: PGOMXBOHQUBUMI-YHYXMXQVSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C)(C)C(OC(=O)C(=CC)C)C(=O)C32 -RETENTIONTIME: -CCS: 191.3340526 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.01111 1000 -184.01378 100 -185.00694 60 -197.02679 60 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Alkyl-phenylketones -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -195.06537 1000 -196.06871 90 -249.11273 60 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Alkyl-phenylketones -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.0752 220 -195.06529 1000 -196.06871 90 -249.1127 60 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: Alkyl-phenylketones -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -81.03313 210 -109.06451 110 -111.04379 190 -125.02312 100 -133.06461 50 -151.07521 1000 -152.07846 70 -195.06525 470 - -NAME: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Saccharolipids -INCHIKEY: PEERGVFNQUXNQA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)C(O)=C1 -RETENTIONTIME: -CCS: 221.1267097 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02307 180 -169.01311 1000 -170.01645 70 - -NAME: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Saccharolipids -INCHIKEY: PEERGVFNQUXNQA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)C(O)=C1 -RETENTIONTIME: -CCS: 221.1267097 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02307 760 -169.01312 1000 -170.01642 70 - -NAME: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Saccharolipids -INCHIKEY: PEERGVFNQUXNQA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)C(O)=C1 -RETENTIONTIME: -CCS: 221.1267097 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.02309 1000 -126.02643 60 -169.01314 140 - -NAME: 5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XKXZAYIPFRBKHT-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -261.22192 50 -305.21164 1000 -306.21518 210 -349.20135 100 - -NAME: 5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XKXZAYIPFRBKHT-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.04881 110 -109.06451 70 -245.19048 70 -261.22202 130 -305.21188 1000 -306.21524 210 - -NAME: 5-(4-carboxy-3-methylbutyl)-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid -PRECURSORMZ: 349.2020263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XKXZAYIPFRBKHT-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.04883 1000 -109.0645 300 -159.08032 150 -220.03969 60 -245.19058 150 -305.2117 50 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 823.412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O16 -Ontology: Triterpene saponins -INCHIKEY: QUKCKUMUBOPETR-AHRVIBDXSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: 304.0833185 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01242 120 -71.01243 140 -75.00738 1000 -85.02813 430 -87.00738 110 -95.01247 50 -99.00738 200 -113.02305 730 -115.00233 80 -116.01015 70 -117.01792 60 -157.01312 60 -175.02388 160 -467.3158 130 -485.32663 630 -486.33044 170 -599.35858 460 -600.36224 160 -617.36896 220 -618.37262 70 -661.35913 280 -662.36285 100 -823.41309 420 -824.41656 180 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 823.412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O16 -Ontology: Triterpene saponins -INCHIKEY: QUKCKUMUBOPETR-AHRVIBDXSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: 304.0833185 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 180 -71.01242 230 -75.00737 1000 -85.02811 790 -87.00741 140 -99.0074 120 -113.02307 690 -116.01007 50 -467.31604 300 -485.32681 700 -486.33005 160 -599.35858 160 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 823.412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O16 -Ontology: Triterpene saponins -INCHIKEY: QUKCKUMUBOPETR-AHRVIBDXSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: 304.0833185 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 180 -71.01245 440 -72.99168 70 -75.00738 1000 -85.0281 790 -87.00737 110 -99.00732 50 -113.02304 170 -219.48656 120 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: GFFOBQNFESRPJR-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01238 90 -71.01241 90 -101.02303 100 -113.02306 60 -299.16464 1000 -300.16824 180 -461.21747 390 -462.22098 100 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: GFFOBQNFESRPJR-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01238 140 -71.01241 130 -73.02803 50 -85.02806 70 -101.02303 90 -113.02307 50 -299.16501 1000 -300.16833 190 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol -PRECURSORMZ: 593.2603149414062 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: GFFOBQNFESRPJR-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.0175 140 -57.03315 60 -59.01239 830 -71.01241 590 -73.02805 200 -83.01244 80 -85.02804 260 -89.04139 60 -93.03313 200 -99.00734 80 -101.023 80 -106.04107 290 -121.06458 330 -149.05952 120 -177.09097 670 -191.1068 260 -299.16501 1000 -300.1683 180 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Curcuminoids -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.04879 1000 -93.03318 330 -189.09116 360 -221.11754 250 -325.18396 60 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Curcuminoids -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.04882 1000 -93.03317 250 -189.0912 70 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: Curcuminoids -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.04881 1000 -93.03321 290 -183.01115 50 - -NAME: cyclo(tyrosyl-prolyl) -PRECURSORMZ: 259.1088256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16N2O3 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LSGOTAXPWMCUCK-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC1CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 163.6230496 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.03433 100 -153.06567 1000 -154.06897 70 -259.10855 80 - -NAME: cyclo(tyrosyl-prolyl) -PRECURSORMZ: 259.1088256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16N2O3 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LSGOTAXPWMCUCK-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC1CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 163.6230496 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -84.00766 50 -124.03908 60 -125.03433 390 -153.06567 1000 -154.069 70 - -NAME: cyclo(tyrosyl-prolyl) -PRECURSORMZ: 259.1088256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16N2O3 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LSGOTAXPWMCUCK-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC1CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 163.6230496 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -84.00765 150 -97.03934 160 -124.03902 110 -125.03427 1000 -126.03761 50 -153.06575 320 - -NAME: 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 519.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O12 -Ontology: Coumaric acid esters -INCHIKEY: QPNFBUARICHXGG-QPJJXVBHSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)C4C(=C)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -69.03314 190 -71.01244 70 -94.97945 170 -97.02812 150 -113.02309 280 -119.04892 260 -123.04386 560 -145.02826 1000 -146.03156 80 -149.05959 210 -161.05968 70 -163.03891 630 -164.04224 50 -167.07018 100 -187.03915 70 -193.0498 110 -205.04993 70 - -NAME: 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 519.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O12 -Ontology: Coumaric acid esters -INCHIKEY: QPNFBUARICHXGG-QPJJXVBHSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)C4C(=C)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01239 60 -69.03315 350 -71.01242 80 -85.02806 50 -94.97945 210 -95.04885 50 -97.02813 120 -110.9744 50 -113.02307 210 -117.03325 160 -119.04892 540 -121.06458 70 -123.04381 530 -145.02821 1000 -146.03165 80 -149.0596 170 -161.05971 80 -163.03893 330 - -NAME: 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 519.1508178710938 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O12 -Ontology: Coumaric acid esters -INCHIKEY: QPNFBUARICHXGG-QPJJXVBHSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)C4C(=C)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0124 100 -69.03315 660 -71.01242 80 -79.95594 180 -93.03319 90 -94.97946 280 -95.04884 110 -108.02039 110 -110.97438 60 -117.03327 1000 -118.0366 70 -119.04893 710 -123.04385 290 -133.06462 70 -145.02824 840 -146.03151 70 - -NAME: [(6Z,10Z)-6-(acetyloxymethyl)-10-(hydroperoxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 421.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O8 -Ontology: Germacranolides and derivatives -INCHIKEY: PCLOCELNWLWLIJ-YQRKRCAISA-N -SMILES: O=C1OC2C=C(COO)CCC=C(COC(=O)C)CC(OC(=O)C(C)CC)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01238 1000 -61.9869 60 -80.96374 320 -101.05943 230 - -NAME: [(6Z,10Z)-6-(acetyloxymethyl)-10-(hydroperoxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 421.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O8 -Ontology: Germacranolides and derivatives -INCHIKEY: PCLOCELNWLWLIJ-YQRKRCAISA-N -SMILES: O=C1OC2C=C(COO)CCC=C(COC(=O)C)CC(OC(=O)C(C)CC)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01238 1000 -61.98689 60 -80.96374 330 -96.95869 60 -101.05942 210 - -NAME: [(6Z,10Z)-6-(acetyloxymethyl)-10-(hydroperoxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 421.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O8 -Ontology: Germacranolides and derivatives -INCHIKEY: PCLOCELNWLWLIJ-YQRKRCAISA-N -SMILES: O=C1OC2C=C(COO)CCC=C(COC(=O)C)CC(OC(=O)C(C)CC)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01238 1000 -61.98689 80 -80.96375 340 -96.95868 70 -101.05942 110 - -NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 371.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O10 -Ontology: O-glucuronides -INCHIKEY: DLZMKPZOEYKXHQ-MQCRQNCBSA-N -SMILES: O=C(O)C1OC(OCC(O)COC(=O)C=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01239 160 -71.01241 100 -75.00732 170 -85.02807 200 -95.01241 60 -99.00734 90 -113.02307 260 -121.02818 1000 -122.03155 70 -231.05049 60 -249.06122 470 - -NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 371.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O10 -Ontology: O-glucuronides -INCHIKEY: DLZMKPZOEYKXHQ-MQCRQNCBSA-N -SMILES: O=C(O)C1OC(OCC(O)COC(=O)C=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01239 220 -71.01241 180 -75.00732 180 -85.02806 220 -87.00734 60 -95.0124 60 -99.00735 110 -113.02306 120 -121.02818 1000 -122.03155 70 -249.06131 100 - -NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 371.0983581542969 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O10 -Ontology: O-glucuronides -INCHIKEY: DLZMKPZOEYKXHQ-MQCRQNCBSA-N -SMILES: O=C(O)C1OC(OCC(O)COC(=O)C=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03313 80 -59.01239 540 -68.99677 80 -71.01241 530 -72.99165 150 -75.00732 360 -85.02807 270 -87.00735 170 -99.00735 180 -121.02818 1000 -122.03159 60 - -NAME: 2,4-dihydroxyheptadec-16-enyl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: NLBYRERHXBTBBR-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC=C)C -RETENTIONTIME: -CCS: 217.1573572 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -325.18408 220 -326.18735 1000 -327.18076 180 - -NAME: 2,4-dihydroxyheptadec-16-enyl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: NLBYRERHXBTBBR-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC=C)C -RETENTIONTIME: -CCS: 217.1573572 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -183.01123 270 -184.01404 130 -185.00711 70 -325.18378 190 -326.18707 1000 -327.18054 180 - -NAME: 2,4-dihydroxyheptadec-16-enyl acetate -PRECURSORMZ: 327.2540588378906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: NLBYRERHXBTBBR-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC=C)C -RETENTIONTIME: -CCS: 217.1573572 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -119.04894 60 -183.01115 1000 -184.01445 560 -185.00716 290 -197.02704 180 -198.03011 120 -326.18729 80 - -NAME: 6-({7-carboxy-15-[(5E)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-6-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: JBNMHJLAARQCFY-KPSZGOFPSA-N -SMILES: O=C(O)C1OC(OC2CCC34CC54CCC6(C)C(CCC6(C)C5CCC3C2(C(=O)O)C)C(C)C(O)CC=C(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.0124 610 -61.9869 60 -71.0124 470 -72.99165 60 -75.00733 120 -79.95594 60 -80.96379 60 -85.02811 430 -87.00735 100 -89.02303 420 -94.97943 340 -95.01246 170 -96.9587 110 -99.00739 160 -101.02303 370 -103.00228 70 -110.97437 330 -113.02303 1000 -115.00227 50 -117.018 60 -119.03359 220 -126.95164 70 -129.01797 60 -175.02377 170 -193.03447 120 -235.04527 110 -649.3952 110 - -NAME: 6-({7-carboxy-15-[(5E)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-6-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: JBNMHJLAARQCFY-KPSZGOFPSA-N -SMILES: O=C(O)C1OC(OC2CCC34CC54CCC6(C)C(CCC6(C)C5CCC3C2(C(=O)O)C)C(C)C(O)CC=C(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01239 1000 -61.98692 50 -71.01242 670 -72.99168 120 -73.0281 50 -75.00732 190 -79.95594 130 -80.96377 80 -85.02808 640 -87.00737 140 -89.023 340 -94.97944 390 -95.01241 190 -96.95866 130 -99.00734 200 -101.02303 240 -110.97437 380 -113.02309 700 -115.00232 50 -126.95155 50 -193.03444 50 -235.04543 100 - -NAME: 6-({7-carboxy-15-[(5E)-3,7-dihydroxy-6-methylhept-5-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-6-yl}oxy)-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 825.4277954101562 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: JBNMHJLAARQCFY-KPSZGOFPSA-N -SMILES: O=C(O)C1OC(OC2CCC34CC54CCC6(C)C(CCC6(C)C5CCC3C2(C(=O)O)C)C(C)C(O)CC=C(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0124 1000 -61.98689 60 -71.01241 780 -72.99167 130 -73.02802 50 -75.00733 240 -79.95596 320 -80.96379 130 -85.02809 610 -87.00732 180 -94.97943 410 -95.01244 110 -96.95866 160 -99.00735 160 -110.97439 370 -113.02306 150 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1119.5228271484377 -PRECURSORTYPE: [M-H]- -FORMULA: C53H84O25 -Ontology: Triterpene saponins -INCHIKEY: GAEHQHKGPCGEPQ-MNCNJHOVSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95594 90 -89.023 190 -94.97946 200 -113.02309 60 -325.18399 70 -439.32138 240 -440.32486 60 -571.36389 60 -633.36407 1000 -634.36761 330 -635.3703 50 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1119.5228271484377 -PRECURSORTYPE: [M-H]- -FORMULA: C53H84O25 -Ontology: Triterpene saponins -INCHIKEY: GAEHQHKGPCGEPQ-MNCNJHOVSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -79.95592 690 -80.96375 50 -85.02806 160 -89.023 790 -89.04142 90 -94.97945 1000 -96.95874 140 -101.02302 190 -110.97445 80 -113.02309 210 -125.0232 70 -131.03371 80 -183.01122 50 -325.18393 330 -439.3212 400 -440.3248 110 -587.35919 110 -633.36389 570 -634.36749 200 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1119.5228271484377 -PRECURSORTYPE: [M-H]- -FORMULA: C53H84O25 -Ontology: Triterpene saponins -INCHIKEY: GAEHQHKGPCGEPQ-MNCNJHOVSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -79.95594 1000 -85.02809 70 -94.97946 590 -96.9587 130 -183.01118 300 - -NAME: (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.0?,?]tetracos-12-en-11-one -PRECURSORMZ: 461.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: OGCGLORCFYTCJG-SBRVMSJJSA-N -SMILES: O=C1OC2C(OCC(O)C2O)OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 100 -61.9869 360 -71.01241 130 -79.95594 110 -80.96375 60 -83.01243 50 -85.02807 70 -94.97944 1000 -96.95867 120 -101.02301 70 -110.95667 60 -110.97437 170 -113.02307 60 -300.02731 600 -301.03513 280 - -NAME: (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.0?,?]tetracos-12-en-11-one -PRECURSORMZ: 461.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: OGCGLORCFYTCJG-SBRVMSJJSA-N -SMILES: O=C1OC2C(OCC(O)C2O)OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 90 -61.9869 360 -71.01243 110 -79.95594 220 -80.96376 80 -83.01241 60 -85.02807 60 -94.97945 1000 -96.95869 130 -110.95668 50 -110.97436 180 -255.02953 80 -271.0246 160 -300.02731 400 -301.03519 100 - -NAME: (1R,4S,7S,8S,9R,12E,20R,21R,22S,23S)-7,8,21,22,23-pentahydroxy-12,16-dimethyl-3,5,10,19,24-pentaoxatricyclo[18.3.1.0?,?]tetracos-12-en-11-one -PRECURSORMZ: 461.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: OGCGLORCFYTCJG-SBRVMSJJSA-N -SMILES: O=C1OC2C(OCC(O)C2O)OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01241 90 -61.9869 430 -71.01244 90 -79.95594 570 -80.96377 100 -94.97945 1000 -96.95869 150 -110.97437 160 -243.02936 90 -255.02956 130 -271.02466 350 - -NAME: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: DIPALNDKWHCLEA-UHFFFAOYSA-N -SMILES: OCC1OC(OC2CC(=CCC2(O)C)C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01241 520 -63.96099 60 -71.01244 270 -73.02808 80 -78.96678 130 -78.98453 390 -79.95596 210 -80.96378 930 -80.9803 80 -82.95959 160 -89.02302 250 -92.94602 110 -94.94182 50 -94.97946 60 -96.95876 100 -101.02304 160 -110.93897 170 -110.95666 1000 -111.95601 80 -111.96012 60 -112.93504 150 -112.95245 490 -113.0231 90 -119.03368 90 -124.936 70 -124.97235 50 -202.93272 160 -204.92839 240 -333.13736 70 - -NAME: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: DIPALNDKWHCLEA-UHFFFAOYSA-N -SMILES: OCC1OC(OC2CC(=CCC2(O)C)C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01241 600 -63.96099 100 -64.95108 110 -71.01244 270 -73.02807 90 -78.96677 200 -78.98453 460 -79.95596 300 -80.96381 930 -80.9803 80 -82.95956 170 -89.02301 130 -92.94603 110 -94.94183 50 -94.97948 70 -96.95877 140 -101.02306 90 -110.93895 250 -110.95667 1000 -111.95601 80 -111.96009 60 -112.93489 210 -112.95244 480 -202.93268 50 -204.92831 80 - -NAME: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: DIPALNDKWHCLEA-UHFFFAOYSA-N -SMILES: OCC1OC(OC2CC(=CCC2(O)C)C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.0124 550 -60.97392 60 -63.94327 70 -63.96102 270 -64.95107 240 -66.94689 90 -71.01244 210 -76.9511 60 -78.96677 320 -78.98451 430 -79.95594 460 -80.96384 830 -80.98029 80 -81.95175 50 -82.9596 140 -90.9845 60 -92.94604 90 -94.97947 80 -95.93315 170 -96.95877 190 -97.92897 80 -110.93896 120 -110.95664 1000 -111.95596 80 -111.96011 50 -112.93507 120 -112.95248 500 -152.91638 50 - -NAME: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 379.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O5 -Ontology: Diterpenoids -INCHIKEY: XFCLFWWTDWKJAH-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0124 330 -319.22754 1000 -320.23096 210 - -NAME: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 379.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O5 -Ontology: Diterpenoids -INCHIKEY: XFCLFWWTDWKJAH-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0124 990 -275.2377 60 -287.20151 80 -319.22763 1000 -320.23105 210 - -NAME: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 379.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O5 -Ontology: Diterpenoids -INCHIKEY: XFCLFWWTDWKJAH-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.0124 1000 -287.20163 80 - -NAME: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 479.2497863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C22H40O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: VUGMGEQWBOCMAV-QLEKUEJFSA-N -SMILES: OC1C(O)C(OCC2OC(OCCC(=CCCC(O)(C)C)C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF019990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01241 60 -79.95596 80 -94.97946 1000 -96.95871 100 -110.9744 320 -126.95164 70 - -NAME: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 479.2497863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C22H40O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: VUGMGEQWBOCMAV-QLEKUEJFSA-N -SMILES: OC1C(O)C(OCC2OC(OCCC(=CCCC(O)(C)C)C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF019991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 60 -79.95595 150 -80.96378 60 -94.97946 1000 -96.95874 110 -110.97443 320 -126.95162 60 - -NAME: (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 479.2497863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C22H40O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: VUGMGEQWBOCMAV-QLEKUEJFSA-N -SMILES: OC1C(O)C(OCC2OC(OCCC(=CCCC(O)(C)C)C)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF019992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01241 60 -79.95596 470 -80.96378 90 -94.97946 1000 -96.95873 130 -110.97441 310 - -NAME: [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 427.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O7 -Ontology: Angular furanocoumarins -INCHIKEY: HQKAYCHMYMSSEQ-AUWJEWJLSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 220.9006 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98691 190 -79.95593 270 -80.96376 220 -94.97945 1000 -96.95871 560 -96.97523 50 -98.95451 50 -110.95667 60 -110.97439 420 -168.89049 50 -216.00578 140 -311.16837 440 -406.961 50 -425.25714 100 - -NAME: [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 427.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O7 -Ontology: Angular furanocoumarins -INCHIKEY: HQKAYCHMYMSSEQ-AUWJEWJLSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 220.9006 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98692 180 -79.95594 450 -80.96377 270 -94.97945 1000 -96.95873 680 -98.95449 60 -110.95663 50 -110.9744 420 -213.76892 90 -216.00581 140 -311.16843 380 - -NAME: [8-[2-(3-methylbutanoyloxy)propan-2-yl]-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 427.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O7 -Ontology: Angular furanocoumarins -INCHIKEY: HQKAYCHMYMSSEQ-AUWJEWJLSA-N -SMILES: O=C1OC2=C(C=C1)C=CC=3OC(C(OC(=O)C(=CC)C)C32)C(OC(=O)CC(C)C)(C)C -RETENTIONTIME: -CCS: 220.9006 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98691 230 -63.96096 50 -79.95594 980 -80.96378 280 -81.9517 60 -94.97946 1000 -96.95873 790 -98.95448 70 -110.95662 50 -110.97439 380 -126.87968 60 -183.01111 340 -216.00577 90 -311.1684 70 - -NAME: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Aurone O-glycosides -INCHIKEY: RQDVJSDWJAIKOJ-GQIYIWHVSA-N -SMILES: O=C1C=2C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -125.02314 360 -151.00252 60 -153.01814 60 -178.99754 170 -243.06589 70 -259.06091 1000 -260.06464 150 -269.04535 910 -270.04916 150 -287.056 370 -288.05969 60 - -NAME: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Aurone O-glycosides -INCHIKEY: RQDVJSDWJAIKOJ-GQIYIWHVSA-N -SMILES: O=C1C=2C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03317 60 -125.02313 1000 -149.02318 80 -151.00249 260 -152.0105 60 -153.01813 130 -178.99748 160 -215.07068 70 -243.06592 90 -259.06091 990 -260.0647 150 -269.04535 830 -270.04916 140 -287.056 100 - -NAME: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one -PRECURSORMZ: 595.1668090820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Aurone O-glycosides -INCHIKEY: RQDVJSDWJAIKOJ-GQIYIWHVSA-N -SMILES: O=C1C=2C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03315 310 -65.00185 120 -81.03318 60 -83.01243 200 -107.0125 160 -117.03323 50 -125.0231 1000 -151.00246 380 -152.0105 80 -153.01822 90 -173.05991 100 -259.061 70 -269.0455 140 - -NAME: (2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1357.7314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C72H110O24 -Ontology: Triterpene saponins -INCHIKEY: RGSHXVKKSKRNJG-PZFYVFTCSA-N -SMILES: O=C(O)C1(CO)C(OC(=O)C2(C)C(O)C(O)CC3(C)C2CCC4(C)C3CC=C5C6C(O)(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C(O)CC8(C)C1CCC9(C)C8CC=C%10C%11C(O)(C)C(C)CCC%11(C(=O)OC%12OC(CO)C(O)C(O)C%12O)CCC%109C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -517.31677 220 -518.31982 60 -679.36902 1000 -680.37286 340 -681.37579 60 - -NAME: (2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1357.7314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C72H110O24 -Ontology: Triterpene saponins -INCHIKEY: RGSHXVKKSKRNJG-PZFYVFTCSA-N -SMILES: O=C(O)C1(CO)C(OC(=O)C2(C)C(O)C(O)CC3(C)C2CCC4(C)C3CC=C5C6C(O)(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C(O)CC8(C)C1CCC9(C)C8CC=C%10C%11C(O)(C)C(C)CCC%11(C(=O)OC%12OC(CO)C(O)C(O)C%12O)CCC%109C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -379.29996 70 -397.31036 100 -437.30539 310 -438.30905 80 -441.30042 70 -453.30051 70 -455.31589 250 -456.31918 70 -471.31039 80 -473.32629 100 -481.29529 100 -499.30588 390 -500.30954 110 -517.3161 1000 -518.31995 280 -541.31598 60 -679.36945 680 -680.37274 240 - -NAME: (2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-3-[(2R,3R,4S,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carbonyl]oxy-2,12-dihydroxy-4-(hydroxymethyl)-6a,6b,11,12,14b-pentamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1357.7314453125 -PRECURSORTYPE: [M-H]- -FORMULA: C72H110O24 -Ontology: Triterpene saponins -INCHIKEY: RGSHXVKKSKRNJG-PZFYVFTCSA-N -SMILES: O=C(O)C1(CO)C(OC(=O)C2(C)C(O)C(O)CC3(C)C2CCC4(C)C3CC=C5C6C(O)(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C(O)CC8(C)C1CCC9(C)C8CC=C%10C%11C(O)(C)C(C)CCC%11(C(=O)OC%12OC(CO)C(O)C(O)C%12O)CCC%109C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -96.95865 190 -121.06451 70 -161.09601 150 -175.11177 220 -183.01112 570 -219.92328 80 -361.25287 180 -363.2688 970 -364.27209 180 -365.24802 300 -377.28409 240 -379.26303 200 -379.29996 250 -381.27924 1000 -382.28259 240 -393.27917 150 -395.25894 70 -395.29431 140 -397.31036 390 -407.25879 220 -407.29425 60 -409.30972 70 -423.28946 90 -425.26938 370 -437.30521 270 -441.29987 220 -453.30054 110 -455.31543 110 -499.30606 200 -517.31616 90 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 973.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O20 -Ontology: Triterpene saponins -INCHIKEY: NNWMHSNRRWMMBI-CTLQTXLOSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 295.9550663 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -73.02805 70 -101.02301 240 -125.02307 50 -503.33759 1000 -504.34079 270 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 973.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O20 -Ontology: Triterpene saponins -INCHIKEY: NNWMHSNRRWMMBI-CTLQTXLOSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 295.9550663 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01239 70 -73.02805 70 -101.02302 170 -503.33746 1000 -504.3407 270 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 973.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O20 -Ontology: Triterpene saponins -INCHIKEY: NNWMHSNRRWMMBI-CTLQTXLOSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8C(O)CC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 295.9550663 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -69.03316 190 -71.01241 900 -73.02806 750 -79.95592 290 -83.01241 380 -85.02808 480 -87.00734 410 -87.04375 60 -94.97939 230 -96.95869 90 -97.02809 310 -101.023 580 -113.02302 80 -125.02311 180 -219.85991 50 -389.28433 90 -503.33777 1000 -504.341 260 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-ethylbutanoate -PRECURSORMZ: 531.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O8 -Ontology: Phorbol esters -INCHIKEY: LEXDMFDDGUTINX-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(CC)CC)C4(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98692 80 -94.97944 90 -96.95872 50 -101.05944 1000 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-ethylbutanoate -PRECURSORMZ: 531.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O8 -Ontology: Phorbol esters -INCHIKEY: LEXDMFDDGUTINX-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(CC)CC)C4(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -61.98693 70 -94.97944 70 -96.95875 50 -101.05944 1000 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-ethylbutanoate -PRECURSORMZ: 531.2963256835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H44O8 -Ontology: Phorbol esters -INCHIKEY: LEXDMFDDGUTINX-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(CC)CC)C4(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98692 220 -79.95594 150 -94.97943 190 -96.95872 140 -101.05945 1000 -110.9744 80 - -NAME: (1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl hexadecanoate -PRECURSORMZ: 585.416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O6 -Ontology: Phorbol esters -INCHIKEY: QUVRUINWOFZNJL-QNMVXEMISA-N -SMILES: O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 282.7020453 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -243.13858 110 -255.23251 1000 -256.23593 150 -285.14923 500 -286.15277 90 - -NAME: (1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl hexadecanoate -PRECURSORMZ: 585.416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O6 -Ontology: Phorbol esters -INCHIKEY: QUVRUINWOFZNJL-QNMVXEMISA-N -SMILES: O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 282.7020453 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.04382 70 -149.09595 80 -165.09099 50 -243.13853 120 -255.23253 1000 -256.23599 160 -285.14923 170 - -NAME: (1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl hexadecanoate -PRECURSORMZ: 585.416015625 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O6 -Ontology: Phorbol esters -INCHIKEY: QUVRUINWOFZNJL-QNMVXEMISA-N -SMILES: O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 282.7020453 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03316 300 -61.98693 660 -68.99433 400 -79.05392 180 -81.03318 1000 -83.04886 160 -93.03315 260 -95.04882 510 -96.95868 180 -97.06448 180 -107.04889 590 -109.02818 180 -109.06456 70 -111.04376 550 -121.02817 130 -121.06461 200 -123.04386 510 -135.04393 150 -135.08034 230 -147.08049 150 -149.05968 130 -149.09598 700 -161.09613 140 -165.09113 90 -171.08054 100 -185.09642 60 -187.11192 320 -201.12756 150 -220.01534 190 -227.10716 160 -255.23279 880 - -NAME: (3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one -PRECURSORMZ: 291.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: BFCZPWYLRHFBNO-DTJAAUDXSA-N -SMILES: O=C1OCC(C)(C)C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 171.6694133 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01239 120 -61.98693 60 -71.01241 1000 -71.04879 110 -73.02808 200 -83.01243 70 -85.02806 290 -95.01244 60 -96.95873 170 -99.00736 70 -101.02301 280 -113.02306 260 -147.06503 470 -161.04439 60 -221.15413 80 -236.10497 70 -293.17896 470 - -NAME: (3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one -PRECURSORMZ: 291.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: BFCZPWYLRHFBNO-DTJAAUDXSA-N -SMILES: O=C1OCC(C)(C)C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 171.6694133 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01239 150 -61.98691 70 -71.01243 1000 -71.0488 250 -73.02806 190 -79.95594 90 -80.96376 60 -83.01244 90 -85.02807 380 -95.01242 60 -96.9587 490 -99.00735 50 -101.02301 210 -113.02306 140 -147.06503 340 -220.14622 50 -221.15396 90 -293.17896 220 - -NAME: (3R)-4,4-dimethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-one -PRECURSORMZ: 291.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: BFCZPWYLRHFBNO-DTJAAUDXSA-N -SMILES: O=C1OCC(C)(C)C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: 171.6694133 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01749 90 -57.03314 80 -59.01239 190 -61.9869 100 -71.01243 1000 -71.0488 480 -73.02807 110 -79.95595 260 -80.96377 70 -83.01245 60 -85.02808 270 -94.97943 70 -96.95869 980 -101.02304 60 -147.06505 90 -152.91646 60 -220.14626 70 -221.15393 90 - -NAME: 13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 487.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O8 -Ontology: Phorbol esters -INCHIKEY: PCASZNXKLGTEGB-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01239 1000 -61.98693 270 -94.97942 130 -96.95873 80 -99.04375 900 -101.05943 160 -109.02813 50 - -NAME: 13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 487.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O8 -Ontology: Phorbol esters -INCHIKEY: PCASZNXKLGTEGB-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01239 1000 -61.98692 270 -79.95592 60 -94.97941 120 -96.95872 120 -99.04374 820 -101.05943 140 - -NAME: 13-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 487.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O8 -Ontology: Phorbol esters -INCHIKEY: PCASZNXKLGTEGB-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01239 1000 -61.98692 410 -79.95592 160 -80.96378 70 -94.97942 160 -96.95872 170 -99.04375 400 -101.05944 100 - -NAME: (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid -PRECURSORMZ: 353.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O6 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: OZESVNMBZAEFCX-BQYQJAHWSA-N -SMILES: O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03313 60 -59.01239 340 -73.02808 140 -79.05389 50 -85.02806 1000 -87.04372 160 -96.95872 70 -193.1588 220 -231.1748 350 -232.17821 60 -237.14912 340 -249.18567 170 -293.17566 210 -353.19855 100 -353.21619 150 - -NAME: (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid -PRECURSORMZ: 353.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O6 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: OZESVNMBZAEFCX-BQYQJAHWSA-N -SMILES: O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03312 90 -59.01239 410 -73.02808 220 -79.05388 70 -79.95592 70 -80.96376 50 -83.0488 70 -85.02806 1000 -87.04372 150 -96.95873 200 -97.06448 50 -177.12733 90 -193.15897 150 -205.15897 60 -231.17488 260 -237.14908 120 -249.18561 80 -293.17554 80 -353.21811 150 - -NAME: (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid -PRECURSORMZ: 353.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H30O6 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: OZESVNMBZAEFCX-BQYQJAHWSA-N -SMILES: O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.03315 160 -59.01239 1000 -69.03313 210 -71.01242 90 -73.02808 580 -79.05389 120 -79.95592 410 -80.96375 140 -83.04881 180 -85.02807 970 -87.04368 100 -94.97941 80 -96.95872 710 -151.11168 110 -177.12732 250 -183.01111 330 -191.14326 60 -193.15883 70 -197.0269 100 -211.0428 60 -225.05852 60 -231.17491 60 - -NAME: 13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Tigliane and ingenane diterpenoids -INCHIKEY: KFNWMXLJLRPJCL-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C3C=C(C(=O)C3CC(=CC2C4C1(OC(=O)C)C4(C)C)CO)C)C(=CC)C -RETENTIONTIME: -CCS: 229.7134853 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 340 -61.98692 1000 -79.95595 80 -94.97943 170 -96.95872 380 -99.04375 430 -101.05942 110 -109.06454 150 -355.30023 100 -383.33151 70 -427.32135 220 -428.32468 60 -471.20706 50 -471.26624 120 -473.28207 270 - -NAME: 13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Tigliane and ingenane diterpenoids -INCHIKEY: KFNWMXLJLRPJCL-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C3C=C(C(=O)C3CC(=CC2C4C1(OC(=O)C)C4(C)C)CO)C)C(=CC)C -RETENTIONTIME: -CCS: 229.7134853 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0124 290 -61.98693 1000 -79.95593 140 -80.96376 60 -94.97942 170 -96.95873 470 -99.04374 310 -101.05943 100 -109.06458 250 -355.30035 130 -471.26639 100 -473.28232 220 - -NAME: 13-(acetyloxy)-1-hydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 471.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O7 -Ontology: Tigliane and ingenane diterpenoids -INCHIKEY: KFNWMXLJLRPJCL-MDWZMJQESA-N -SMILES: O=C(OC1C(C)C2(O)C3C=C(C(=O)C3CC(=CC2C4C1(OC(=O)C)C4(C)C)CO)C)C(=CC)C -RETENTIONTIME: -CCS: 229.7134853 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 240 -61.98693 1000 -79.95594 240 -80.96376 50 -94.97943 150 -95.95087 60 -96.95872 460 -99.04375 120 -109.06453 130 -197.09622 50 -205.15889 110 -457.2515 50 - -NAME: [(1R,2S,3S,4R,4aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 351.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O5 -Ontology: Sesquiterpenoids -INCHIKEY: BNOWPELKBYSHKU-GFZHNTIHSA-N -SMILES: O=C(OC1C(O)C(O)(C)C(C=CC(=O)C)C2(C)CCCC(C)(C)C12)C -RETENTIONTIME: -CCS: 193.9014855 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01241 240 -71.01242 360 -73.02809 240 -79.95593 630 -80.96376 440 -83.04881 60 -85.0281 80 -87.00735 240 -87.04375 140 -94.97943 240 -96.95874 1000 -110.95665 110 -110.97444 220 -112.93594 80 -125.05953 250 -171.88716 120 -221.15417 50 -233.19077 60 -251.84482 150 -254.85599 70 -277.18073 770 -278.18408 140 -307.19135 130 -349.20477 60 -350.20795 90 -351.11139 70 -351.14832 140 -351.18228 90 -351.22009 890 -352.22333 170 -353.12805 80 -353.1983 600 -353.21564 830 -353.2356 80 - -NAME: [(1R,2S,3S,4R,4aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 351.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O5 -Ontology: Sesquiterpenoids -INCHIKEY: BNOWPELKBYSHKU-GFZHNTIHSA-N -SMILES: O=C(OC1C(O)C(O)(C)C(C=CC(=O)C)C2(C)CCCC(C)(C)C12)C -RETENTIONTIME: -CCS: 193.9014855 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.0124 120 -71.01242 190 -73.0281 140 -79.95593 560 -80.96376 270 -85.02808 50 -87.00735 110 -87.04373 70 -94.97945 130 -96.95874 1000 -110.95664 50 -110.97445 110 -125.05952 80 -171.88713 130 -183.01108 60 -277.18076 160 -307.19113 60 -351.22064 200 -353.19788 100 -353.21793 390 - -NAME: [(1R,2S,3S,4R,4aS)-2,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(E)-3-oxobut-1-enyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate -PRECURSORMZ: 351.2176818847656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O5 -Ontology: Sesquiterpenoids -INCHIKEY: BNOWPELKBYSHKU-GFZHNTIHSA-N -SMILES: O=C(OC1C(O)C(O)(C)C(C=CC(=O)C)C2(C)CCCC(C)(C)C12)C -RETENTIONTIME: -CCS: 193.9014855 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01241 70 -71.01244 70 -73.0281 50 -79.95594 710 -80.96377 200 -94.97947 110 -95.95086 50 -96.95874 1000 -110.97446 80 -171.88715 120 -183.01115 230 -197.02699 80 -225.05833 50 - -NAME: N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide -PRECURSORMZ: 252.12413024902338 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO4 -Ontology: Pyranones and derivatives -INCHIKEY: LFXMHSJWYXKODM-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)C(N=C(O)C)C(C)CC -RETENTIONTIME: -CCS: 170.7062144 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 50 -65.03825 60 -93.03321 880 -94.03656 50 -95.04887 60 -119.03638 110 -134.0963 110 -150.09125 110 -153.04199 70 -161.08345 110 -176.10696 1000 -177.11047 110 -210.11293 80 -253.21706 60 - -NAME: N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide -PRECURSORMZ: 252.12413024902338 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO4 -Ontology: Pyranones and derivatives -INCHIKEY: LFXMHSJWYXKODM-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)C(N=C(O)C)C(C)CC -RETENTIONTIME: -CCS: 170.7062144 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 70 -65.03826 120 -67.01752 110 -93.03322 1000 -94.03658 60 -119.03639 170 -134.0963 100 -150.09122 150 -153.04199 80 -161.08345 190 -176.10696 310 - -NAME: N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide -PRECURSORMZ: 252.12413024902338 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO4 -Ontology: Pyranones and derivatives -INCHIKEY: LFXMHSJWYXKODM-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)C(N=C(O)C)C(C)CC -RETENTIONTIME: -CCS: 170.7062144 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 210 -65.03827 320 -67.01752 570 -93.03322 1000 -94.02843 70 -94.03651 50 -95.01249 90 -119.03638 300 -122.05982 70 -132.04424 610 -134.09627 60 -135.0677 70 -136.03911 100 -138.01842 420 -146.05988 250 -148.8994 70 -150.09125 250 -161.08345 250 -180.02917 50 - -NAME: [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 419.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O8 -Ontology: Germacranolides and derivatives -INCHIKEY: KJVWRZGLXRPUHV-QOBJXKRASA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 207.0857451 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0124 740 -61.98693 980 -68.99677 60 -69.03317 70 -80.96375 1000 -87.00734 50 -94.97942 350 -96.95872 340 -113.02303 70 - -NAME: [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 419.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O8 -Ontology: Germacranolides and derivatives -INCHIKEY: KJVWRZGLXRPUHV-QOBJXKRASA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 207.0857451 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 700 -61.98693 1000 -68.99677 70 -69.03317 90 -79.95592 80 -80.96375 980 -94.97942 350 -96.95872 370 - -NAME: [(3aR,4S,6E,10Z,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 419.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O8 -Ontology: Germacranolides and derivatives -INCHIKEY: KJVWRZGLXRPUHV-QOBJXKRASA-N -SMILES: O=C(OC1CC(=CCCC(=CC2OC(=O)C(=C)C21)CO)C)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 207.0857451 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 510 -61.98693 1000 -68.99677 60 -69.03314 70 -79.95594 190 -80.96376 760 -94.97942 300 -96.95873 350 - -NAME: 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 353.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: VOCJFEUCJDTXSA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC(CO)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -277.21692 70 -279.2326 70 -323.22232 330 -324.2258 70 -353.23346 1000 -354.23685 210 - -NAME: 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 353.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: VOCJFEUCJDTXSA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC(CO)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95592 100 -80.96376 160 -96.95872 270 -214.58089 150 -214.58931 240 -247.20602 80 -259.20642 100 -277.21692 350 -323.22238 1000 -324.2254 210 -353.21405 230 -353.23465 830 -354.23672 160 - -NAME: 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 353.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: VOCJFEUCJDTXSA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC(CO)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95596 710 -80.96378 340 -96.95869 1000 -183.01132 830 -197.02675 90 -219.98672 190 -219.99435 150 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.214599609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.9794 90 -96.9587 70 -110.9744 340 -283.02454 760 -284.0321 1000 -285.03818 220 -446.08478 230 -635.16095 50 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.214599609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.97941 80 -96.9587 50 -110.9744 260 -227.03426 60 -255.02953 230 -283.02451 1000 -284.03171 520 -285.03894 120 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.214599609375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -79.95592 160 -94.9794 80 -96.95872 80 -110.9744 250 -183.04419 100 -211.03923 70 -227.03435 270 -255.02939 1000 -256.03287 130 -283.02435 290 -284.02905 50 - -NAME: (5E)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KNEQPJSDSYNUHP-VURMDHGXSA-N -SMILES: O=C1OC2CC(=C)C(O)CCC(=CC(O)C2C1=C)C -RETENTIONTIME: -CCS: 166.2903035 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.9587 440 -265.14767 1000 - -NAME: (5E)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KNEQPJSDSYNUHP-VURMDHGXSA-N -SMILES: O=C1OC2CC(=C)C(O)CCC(=CC(O)C2C1=C)C -RETENTIONTIME: -CCS: 166.2903035 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.9587 1000 -265.14774 420 - -NAME: (5E)-4,9-dihydroxy-6-methyl-3,10-dimethylidene-4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KNEQPJSDSYNUHP-VURMDHGXSA-N -SMILES: O=C1OC2CC(=C)C(O)CCC(=CC(O)C2C1=C)C -RETENTIONTIME: -CCS: 166.2903035 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -79.95593 80 -96.9587 1000 - -NAME: [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 901.2407836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H46O22 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDSPVVBVMAWQTL-ZPEFJKHXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: 314.3108252 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.02451 80 -284.03217 1000 -285.03839 240 -593.15094 100 - -NAME: [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 901.2407836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H46O22 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDSPVVBVMAWQTL-ZPEFJKHXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: 314.3108252 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -227.03439 110 -255.02948 340 -256.03574 70 -283.02435 120 -284.03214 1000 -285.03809 230 - -NAME: [(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 901.2407836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C42H46O22 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDSPVVBVMAWQTL-ZPEFJKHXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: 314.3108252 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03436 730 -228.03781 80 -255.02963 1000 -256.03296 130 -284.03223 90 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: JYJQDEJTMZLRDG-OSPWRJODSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -99.00732 50 -101.02299 490 -113.02301 440 -115.03869 60 -119.03364 80 -131.03368 130 -143.03375 190 -145.04936 70 -159.02867 60 -161.04439 370 -179.05502 60 -205.07088 100 -367.12411 460 -368.1275 50 -471.34763 230 -472.35089 60 -571.40021 120 -615.38977 100 -633.40076 90 -717.45837 100 -747.43176 60 -761.44775 110 -765.44293 180 -766.44635 60 -779.4585 450 -780.46185 160 -911.50098 1000 -912.50354 430 -913.50629 80 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: JYJQDEJTMZLRDG-OSPWRJODSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -95.01241 180 -97.02807 150 -99.00732 160 -101.02299 1000 -113.02302 940 -115.03872 140 -119.03357 50 -125.02309 140 -131.03368 170 -142.02589 50 -143.03377 270 -159.02861 90 -161.04437 290 -205.07082 70 -325.1839 110 -367.1239 70 -407.33167 90 -453.33688 60 -471.34769 440 -472.35086 120 -615.3894 190 -616.39301 50 -633.40063 230 -634.40405 60 -765.44257 60 -779.45862 190 -780.46185 60 -911.50043 250 -912.50433 100 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.6539306640623 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: JYJQDEJTMZLRDG-OSPWRJODSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -95.01241 470 -97.02808 190 -99.00732 140 -101.02303 620 -113.02293 560 -119.04885 100 -183.01103 1000 -219.86665 90 -245.15405 100 -407.3313 340 - -NAME: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: UUZWMJQAEYBHAO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 168.9648602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -113.02305 60 -165.09108 160 -203.14328 400 -204.14673 60 -219.13837 70 -221.15393 1000 -222.15741 150 -247.13358 80 -265.14615 120 -267.12357 80 - -NAME: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: UUZWMJQAEYBHAO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 168.9648602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -57.03316 120 -69.03319 140 -96.95872 260 -97.02808 90 -97.06451 70 -109.02815 60 -113.02305 160 -139.11154 100 -147.08028 50 -149.09599 70 -151.11168 80 -165.09097 520 -166.09436 50 -177.12741 70 -179.14308 160 -191.14317 60 -193.1228 60 -201.12749 70 -203.1434 1000 -204.14671 130 -219.13834 190 -221.15413 940 -222.15752 130 -223.13339 70 -247.13361 70 -265.14743 100 -267.12378 50 - -NAME: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: UUZWMJQAEYBHAO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 168.9648602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03316 370 -67.01752 110 -69.03319 570 -95.0488 70 -96.95873 940 -97.06449 150 -109.02816 200 -113.02302 120 -123.08028 70 -137.09592 160 -139.11154 160 -147.08035 160 -149.09601 190 -151.11166 120 -165.09097 1000 -166.09438 100 -175.11171 120 -177.12738 80 -179.14311 190 -191.14319 70 -201.12752 230 -203.1434 690 -204.14679 80 -219.13817 170 -221.15387 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: VVWSVSOPOPDXMM-VXHRKZPFSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -71.01242 520 -72.99169 790 -73.02805 50 -75.00733 90 -85.02811 320 -87.00737 80 -89.02303 90 -99.00742 210 -101.02309 80 -113.02306 1000 -115.00235 70 -115.03875 60 -131.03365 80 -133.01297 130 -143.03377 60 -157.01305 70 -163.06006 50 -175.02371 150 -205.07103 50 -233.06618 60 -259.08215 120 -321.08246 420 -339.0929 330 -381.10358 70 -435.11417 170 -497.11465 840 -498.1181 140 -939.49548 110 -940.49792 50 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: VVWSVSOPOPDXMM-VXHRKZPFSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01242 800 -72.99169 830 -73.02805 90 -75.00734 130 -83.01246 130 -85.02811 630 -87.0074 180 -89.02303 100 -95.01246 80 -99.00741 340 -101.02306 60 -113.02306 1000 -115.00227 50 -115.03864 50 -131.03363 70 -133.01292 60 -304.20993 60 -321.08231 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 939.495849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: VVWSVSOPOPDXMM-VXHRKZPFSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.01242 1000 -72.9917 620 -73.02808 70 -75.00731 140 -83.01244 210 -85.02811 710 -87.00741 210 -95.01245 70 -99.00739 330 -113.02301 230 - -NAME: methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: 1-hydroxysteroids -INCHIKEY: CDYGRHOHQUXDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CC(OC(=O)C)C(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01242 1000 -71.01243 140 -94.97945 50 -141.05444 90 -215.10701 80 -245.11801 60 -263.10764 140 -264.11414 50 -271.13385 60 -279.13879 110 -281.15457 110 -285.14944 130 -297.14941 110 -303.15997 50 -307.13388 260 -325.14432 260 -331.15482 130 -339.15991 160 -343.15485 90 -357.17068 660 -358.17392 140 -361.16553 130 -363.18137 100 -375.18091 190 -391.17593 90 -417.19183 170 -435.20206 280 -436.20532 70 - -NAME: methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: 1-hydroxysteroids -INCHIKEY: CDYGRHOHQUXDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CC(OC(=O)C)C(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01242 1000 -71.01242 140 -141.05444 90 -213.12863 50 -215.10701 130 -241.12306 90 -253.12318 110 -263.10764 130 -264.11459 70 -269.11819 60 -271.13388 100 -279.13867 110 -281.15448 70 -285.14941 80 -297.14941 60 -303.15994 110 -307.13379 120 -325.14423 100 -331.15466 60 -357.17062 240 -363.18115 50 - -NAME: methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 519.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O10 -Ontology: 1-hydroxysteroids -INCHIKEY: CDYGRHOHQUXDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CC(OC(=O)C)C(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01751 80 -59.01242 1000 -71.01244 80 -187.11197 80 -200.08337 60 -215.1071 90 -238.09943 70 -241.12271 50 -253.12288 70 -263.10742 60 -264.11502 60 - -NAME: [4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Coumaric acid esters -INCHIKEY: QXRDTLAXUJONPD-QPJJXVBHSA-N -SMILES: O=C(OC1C(O)OC(CO)C(O)C1OC(=O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -113.02307 70 -119.04893 160 -135.0439 70 -145.02823 1000 -146.03163 90 -163.03888 130 -179.03398 120 -187.03909 140 -201.05495 60 -229.05009 100 - -NAME: [4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Coumaric acid esters -INCHIKEY: QXRDTLAXUJONPD-QPJJXVBHSA-N -SMILES: O=C(OC1C(O)OC(CO)C(O)C1OC(=O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01242 80 -85.02811 50 -113.02306 60 -117.03325 90 -119.04884 230 -135.04382 120 -145.02829 1000 -146.03154 90 -159.04402 60 -163.03894 50 -179.03398 70 -187.03914 70 -201.05489 60 - -NAME: [4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 367.1034545898438 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: Coumaric acid esters -INCHIKEY: QXRDTLAXUJONPD-QPJJXVBHSA-N -SMILES: O=C(OC1C(O)OC(CO)C(O)C1OC(=O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 170 -71.01241 50 -85.02811 120 -117.03324 960 -118.03663 70 -119.04894 330 -133.02818 60 -135.04391 210 -145.02823 1000 -146.03162 90 -159.04407 50 - -NAME: 1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Naphthofurans -INCHIKEY: PUFYSEQCTZERQM-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3CCC4C(C)(C)CCC(O)C4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -287.20148 130 -289.21704 1000 -290.22046 200 -333.20697 650 -334.21024 140 - -NAME: 1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Naphthofurans -INCHIKEY: PUFYSEQCTZERQM-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3CCC4C(C)(C)CCC(O)C4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -287.20151 440 -288.20493 90 -289.2171 1000 -290.22049 200 -333.20673 120 - -NAME: 1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 333.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: Naphthofurans -INCHIKEY: PUFYSEQCTZERQM-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3CCC4C(C)(C)CCC(O)C4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -79.95599 100 -96.95873 100 -120.05672 60 -121.06454 80 -123.08021 100 -133.06462 330 -134.07249 80 -135.08026 100 -137.09592 70 -149.09601 180 -165.12732 70 -256.18283 160 -272.17789 320 -273.18338 80 -287.20126 1000 -288.1731 140 -288.20453 190 -289.21725 390 -290.22052 70 -305.17114 60 - -NAME: Parfumine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Indanones -INCHIKEY: AHNUBWYOIHCGFN-UHFFFAOYSA-N -SMILES: O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C -RETENTIONTIME: -CCS: 188.6698937 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -266.05835 90 -281.04535 70 -294.05313 930 -295.05655 160 -309.0769 140 -337.09528 1000 -338.09879 200 -339.11179 50 -352.11893 270 -353.12222 60 - -NAME: Parfumine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Indanones -INCHIKEY: AHNUBWYOIHCGFN-UHFFFAOYSA-N -SMILES: O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C -RETENTIONTIME: -CCS: 188.6698937 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -237.0554 80 -238.063 120 -265.05032 120 -266.05817 330 -276.04227 90 -277.04993 70 -281.04523 140 -293.04526 180 -294.05304 1000 -295.05643 180 -306.07669 70 -322.07175 60 -337.09515 290 -338.09885 60 - -NAME: Parfumine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Indanones -INCHIKEY: AHNUBWYOIHCGFN-UHFFFAOYSA-N -SMILES: O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C -RETENTIONTIME: -CCS: 188.6698937 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -96.95876 170 -161.04707 50 -183.01111 50 -193.06485 80 -194.07286 130 -195.04433 90 -209.0601 690 -210.06827 180 -219.04436 50 -220.05185 70 -221.06026 120 -223.03949 130 -225.05521 110 -237.05518 1000 -238.06265 310 -247.03958 100 -248.04756 160 -249.0555 140 -251.03442 80 -253.05031 90 -264.04218 80 -265.05045 580 -266.05807 300 -276.04263 110 -277.05048 180 -281.04532 100 -293.04559 400 -294.05225 160 -306.07715 50 - -NAME: 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OFPMGMVAOWDSRN-AAJBOKNFSA-N -SMILES: O=C(O)C(OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.05395 100 -119.04893 850 -120.05229 60 -145.02821 1000 -146.0316 90 -163.03888 330 -307.08212 160 - -NAME: 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OFPMGMVAOWDSRN-AAJBOKNFSA-N -SMILES: O=C(O)C(OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.05396 90 -117.03326 100 -119.04888 1000 -120.05224 80 -145.02829 970 -146.0316 90 -163.03902 140 - -NAME: 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid -PRECURSORMZ: 471.1296691894531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OFPMGMVAOWDSRN-AAJBOKNFSA-N -SMILES: O=C(O)C(OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -91.05395 50 -101.03835 180 -117.03327 660 -119.04889 1000 -120.05225 70 -145.02829 640 -146.03162 60 - -NAME: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VZSGMNVXQXYFPI-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -64.95109 100 -71.01244 110 -76.9511 170 -78.96676 110 -78.98451 200 -79.95596 840 -80.9638 1000 -82.95957 80 -85.02812 60 -90.96679 130 -90.98454 80 -94.97946 730 -95.91538 100 -96.92322 60 -96.95872 160 -101.02305 50 -108.92327 60 -108.9774 70 -110.93891 120 -110.95669 290 -110.97443 110 -111.9281 60 -112.93591 680 -112.95248 50 -124.95464 110 -126.95078 110 -138.95171 80 -143.90025 530 -144.90804 60 -153.01816 160 -154.92889 230 -156.90816 180 -168.0417 650 -169.045 50 -173.91098 60 -175.8726 70 -183.06529 70 -188.91684 990 -189.88832 200 -190.91261 130 -216.94839 90 -218.92763 220 -218.94423 150 -248.86755 50 -249.86533 130 - -NAME: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VZSGMNVXQXYFPI-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -62.98959 50 -63.961 60 -64.95109 180 -71.01242 70 -76.9511 150 -78.96676 110 -78.98451 180 -79.95596 1000 -80.96379 820 -82.95958 50 -90.9668 210 -90.98454 210 -92.98263 50 -94.97948 570 -95.91539 120 -96.92323 100 -96.9587 110 -108.97747 50 -110.93889 90 -110.9567 200 -110.97443 80 -111.92817 70 -112.93591 460 -124.95461 80 -126.95069 70 -143.90024 270 -153.01817 360 -154.92892 230 -156.90816 70 -168.04169 350 -188.91682 390 -249.86536 70 - -NAME: 2-[(4-hydroxy-3,5-dimethoxyphenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 345.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VZSGMNVXQXYFPI-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)COC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -63.96101 110 -64.9511 210 -76.95111 110 -78.96677 70 -78.98453 100 -79.95597 1000 -80.96381 430 -90.96681 100 -90.98455 240 -94.97945 340 -95.91538 100 -96.92324 70 -96.95872 70 -110.95669 90 -112.93591 160 -153.01819 380 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0987548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01243 160 -71.01244 110 -75.00736 60 -85.02809 340 -95.01246 110 -99.00739 110 -113.02309 310 -271.02454 50 -285.04019 50 -299.01929 70 -314.04282 1000 -315.04626 160 -329.06625 900 -330.06961 150 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0987548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01243 180 -71.01244 140 -75.00735 60 -85.02811 290 -95.01248 70 -99.00743 100 -113.02306 100 -213.14543 60 -243.02962 290 -257.04529 120 -271.02481 370 -285.04022 330 -286.04733 150 -299.01959 240 -314.04315 1000 -315.04651 150 -329.06653 160 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0987548828125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03317 50 -59.01242 210 -71.01243 220 -75.00737 70 -85.02811 150 -87.00734 80 -99.00741 70 -199.03925 120 -215.03424 120 -227.03452 120 -242.0218 290 -243.02963 940 -244.033 110 -257.04535 210 -270.01694 330 -271.02475 1000 -272.02811 130 -285.04022 280 -299.01956 230 - -NAME: 2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: XLWWERNKTLITEF-FOUFQHLJSA-N -SMILES: O=C(O)CC1(OC2(C(=CCC3C(C)(C)CCCC32C)C)CC1)C -RETENTIONTIME: -CCS: 185.1595341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -205.15903 1000 -206.16231 140 -319.22772 730 -320.23099 150 - -NAME: 2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: XLWWERNKTLITEF-FOUFQHLJSA-N -SMILES: O=C(O)CC1(OC2(C(=CCC3C(C)(C)CCCC32C)C)CC1)C -RETENTIONTIME: -CCS: 185.1595341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95598 130 -205.15906 1000 -206.16241 140 -319.22852 130 - -NAME: 2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: XLWWERNKTLITEF-FOUFQHLJSA-N -SMILES: O=C(O)CC1(OC2(C(=CCC3C(C)(C)CCCC32C)C)CC1)C -RETENTIONTIME: -CCS: 185.1595341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95596 570 -94.9795 70 -96.95873 90 -110.95674 90 -110.97435 50 -189.12779 150 -205.15904 1000 -206.16238 120 -219.88423 70 - -NAME: gardenoside -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: XJMPAUZQVRGFRE-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO -RETENTIONTIME: -CCS: 190.608779 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01242 500 -61.98693 800 -68.9968 60 -71.01244 290 -72.9917 180 -85.02811 50 -89.02303 240 -96.95872 150 -101.02307 710 -109.02819 90 -113.02312 110 -119.03368 80 -121.02819 110 -127.0388 1000 -128.04214 60 -161.0233 180 -165.05461 70 -177.05472 90 -191.03406 210 -193.04976 160 -205.04994 60 -223.06076 60 -241.07133 60 -403.19479 130 - -NAME: gardenoside -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: XJMPAUZQVRGFRE-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO -RETENTIONTIME: -CCS: 190.608779 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01242 640 -61.98693 920 -67.01751 140 -68.99678 160 -71.01243 300 -72.99169 190 -85.02811 80 -89.02304 130 -96.95872 190 -99.04377 60 -101.02308 640 -109.02819 90 -111.00743 60 -113.0231 70 -121.02821 140 -127.03879 1000 -128.04219 60 -133.02821 60 -145.0282 60 -161.02327 220 -177.05473 60 -191.03403 140 -193.04977 60 -403.19476 70 - -NAME: gardenoside -PRECURSORMZ: 403.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: Iridoid O-glycosides -INCHIKEY: XJMPAUZQVRGFRE-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)CO -RETENTIONTIME: -CCS: 190.608779 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01243 600 -61.98693 1000 -67.01752 570 -68.9968 490 -71.01243 250 -72.99169 160 -79.95596 60 -81.0332 80 -85.02813 70 -96.95872 240 -101.02306 300 -109.02821 90 -111.00742 50 -117.03327 70 -119.049 50 -121.0282 160 -123.04388 100 -127.03883 490 -133.02827 120 -145.02832 90 -161.02333 90 -289.05374 140 - -NAME: (5S,8S)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione -PRECURSORMZ: 430.1507263183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO8 -Ontology: Alkyl-phenylketones -INCHIKEY: SLYDIPAXCVVRNY-BBJHAQHQSA-N -SMILES: O=C(C=1C=CC=CC1)C2(N=C(O)C3(OC(=C(C3=O)C)C(O)C(O)C=CCC)C2O)OC -RETENTIONTIME: -CCS: 222.3728907 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 64 -61.98695 160 -68.99682 160 -69.03319 80 -72.99172 400 -83.04888 240 -85.02815 370 -93.03325 60 -95.04891 50 -96.00777 90 -97.02813 170 -109.02819 90 -111.04385 440 -113.02311 140 -120.0442 60 -121.02824 560 -124.03914 200 -125.02318 460 -137.02315 50 -138.01851 400 -139.03893 1000 -140.04225 70 -144.04433 60 -145.02837 170 -148.03929 390 -149.02338 60 -153.01825 110 -156.02922 50 -156.04442 130 -156.08086 90 -158.0601 270 -159.06458 50 -160.03938 580 -162.05505 160 -163.03894 50 -164.03442 80 -165.01831 100 -165.04221 100 -168.02924 130 -170.06015 60 -174.05513 70 -175.03915 70 -176.03445 260 -186.05527 80 -188.0345 470 -192.02948 100 -198.09181 70 -200.03464 340 -200.07091 430 -201.07436 50 -202.05029 130 -206.04514 60 -212.071 90 -215.07083 70 -218.04538 60 -224.05615 80 -224.07108 110 -226.08694 90 -227.0585 140 -228.06609 70 -242.08188 190 -251.09245 60 -252.06596 80 -255.05348 50 -270.07721 150 - -NAME: (5S,8S)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione -PRECURSORMZ: 430.1507263183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO8 -Ontology: Alkyl-phenylketones -INCHIKEY: SLYDIPAXCVVRNY-BBJHAQHQSA-N -SMILES: O=C(C=1C=CC=CC1)C2(N=C(O)C3(OC(=C(C3=O)C)C(O)C(O)C=CCC)C2O)OC -RETENTIONTIME: -CCS: 222.3728907 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -61.98699 280 -68.99683 240 -69.0332 400 -72.99174 380 -83.04886 900 -85.02813 700 -93.03326 160 -96.00777 200 -97.02814 410 -109.02824 250 -111.04384 1000 -113.02312 190 -116.04936 90 -120.04423 50 -121.0282 920 -124.01537 70 -124.03915 190 -125.02312 840 -132.04428 60 -137.02332 110 -138.01849 410 -139.03894 920 -144.04422 170 -145.02831 290 -148.03918 450 -153.01833 70 -156.0444 330 -156.0808 180 -158.06009 380 -160.03937 700 -162.05499 230 -165.01848 70 -174.05499 60 -176.03447 250 -186.05533 100 -188.03448 590 -192.02914 50 -200.03461 280 -200.071 530 -202.05031 110 -212.07115 90 -213.54642 430 -224.07126 90 -227.05836 240 -242.08195 70 - -NAME: (5S,8S)-8-benzoyl-2-[(Z,1S,2S)-1,2-dihydroxyhex-3-enyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione -PRECURSORMZ: 430.1507263183594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO8 -Ontology: Alkyl-phenylketones -INCHIKEY: SLYDIPAXCVVRNY-BBJHAQHQSA-N -SMILES: O=C(C=1C=CC=CC1)C2(N=C(O)C3(OC(=C(C3=O)C)C(O)C(O)C=CCC)C2O)OC -RETENTIONTIME: -CCS: 222.3728907 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -55.01754 190 -57.03318 120 -61.98697 410 -65.99713 80 -67.01757 50 -68.99681 240 -69.03321 1000 -72.99178 90 -79.01756 100 -79.98902 130 -81.0332 100 -83.04886 1000 -85.02814 620 -93.03327 220 -96.00773 80 -97.02814 350 -109.0282 330 -111.04388 510 -113.02304 100 -116.04936 240 -119.04897 100 -121.0283 530 -124.01527 120 -125.02317 380 -131.03654 100 -137.02332 100 -142.06523 100 -144.04434 230 -145.02826 290 -148.03925 80 -156.0444 210 -156.0808 70 -158.06024 150 -160.03941 90 -199.0631 100 -219.65762 130 - -NAME: 7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Xanthanolides -INCHIKEY: AVFIYMSJDDGDBQ-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C(=CCC2C1=C)CCC(=O)C)C -RETENTIONTIME: -CCS: 164.9664374 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98694 230 -149.00842 90 -165.03981 160 -173.90852 210 -174.90738 220 -175.90877 120 -176.90805 220 -184.00092 240 -184.50363 70 -199.90115 60 -245.91129 80 -246.90489 1000 -247.90842 80 -248.07973 350 -248.58133 100 -248.9019 230 -249.15048 280 - -NAME: 7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Xanthanolides -INCHIKEY: AVFIYMSJDDGDBQ-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C(=CCC2C1=C)CCC(=O)C)C -RETENTIONTIME: -CCS: 164.9664374 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01243 90 -61.98694 450 -79.95596 200 -143.89767 60 -144.89653 60 -146.89734 50 -149.00835 290 -165.03976 120 -173.90851 290 -174.9073 300 -175.90868 170 -176.90805 310 -176.99295 70 -184.00078 810 -184.50267 140 -205.15909 170 -245.91136 90 -246.90494 1000 -247.90854 80 -248.07997 90 -248.90195 240 -249.15045 220 - -NAME: 7-methyl-3-methylidene-6-(3-oxobutyl)-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Xanthanolides -INCHIKEY: AVFIYMSJDDGDBQ-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C(=CCC2C1=C)CCC(=O)C)C -RETENTIONTIME: -CCS: 164.9664374 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03318 70 -59.01243 210 -61.98693 940 -79.95598 1000 -80.96382 80 -92.99996 60 -143.89774 410 -144.89659 450 -145.89793 220 -146.89732 430 -149.00841 620 -171.98271 80 -173.90849 200 -174.90736 210 -174.96953 70 -175.90866 100 -176.90804 200 -176.99289 90 -184.00079 810 -184.50253 120 -205.15907 230 -214.91354 80 -246.90492 230 -248.90201 50 - -NAME: Arecoline hydrobromide -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01243 1000 -78.91748 590 -79.95597 90 -80.91544 700 -115.91945 70 -174.81766 60 -184.00085 180 -189.8414 60 -217.76971 70 -218.76778 90 -232.80542 230 -233.1544 120 -233.80339 210 -234.06398 180 -234.76556 70 -234.8029 290 -235.13449 90 -235.80124 170 - -NAME: Arecoline hydrobromide -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01243 1000 -78.9175 720 -79.95597 180 -80.91543 840 -80.9638 50 -115.91941 60 -152.84789 50 -154.84599 60 -174.81781 90 -184.00092 290 -184.50288 60 -214.91344 50 -217.76959 60 -218.76788 90 -232.80536 210 -233.15427 110 -233.80336 200 -234.80276 250 -235.80118 160 - -NAME: Arecoline hydrobromide -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01244 800 -78.91749 850 -79.95598 310 -80.91544 1000 -80.96384 60 -99.92443 50 -152.84795 150 -154.84593 160 -169.84079 60 -174.81764 80 -184.00085 120 -214.91347 50 -218.76773 60 -232.80548 70 -233.80348 80 -234.80283 90 -235.80122 70 - -NAME: Colchicine -PRECURSORMZ: 398.160888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO6 -Ontology: Tropones -INCHIKEY: IAKHMKGGTNLKSZ-INIZCTEOSA-N -SMILES: O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N=C(O)C -RETENTIONTIME: -CCS: 199.0289975 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -58.02842 100 -59.01242 70 -61.98695 170 -89.02304 70 -94.97949 60 -253.08664 110 -265.07419 60 -280.0976 300 -281.10175 60 -290.08221 70 -293.06854 60 -308.0925 1000 -309.09616 190 -311.16861 230 -312.17169 130 -323.11591 260 -324.11981 60 -336.08762 160 -338.13947 290 -339.14307 60 -339.19949 240 -340.08243 50 -351.11066 50 -353.09036 70 -368.1134 240 -397.22571 140 - -NAME: Colchicine -PRECURSORMZ: 398.160888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO6 -Ontology: Tropones -INCHIKEY: IAKHMKGGTNLKSZ-INIZCTEOSA-N -SMILES: O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N=C(O)C -RETENTIONTIME: -CCS: 199.0289975 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -58.0284 150 -59.01244 90 -61.98694 260 -83.04884 50 -89.02303 80 -94.97951 80 -96.95873 220 -183.01125 70 -213.88983 60 -238.06306 170 -250.05045 80 -253.08649 90 -265.07416 360 -266.08044 100 -278.04504 80 -280.09747 370 -281.10126 60 -290.08206 110 -293.069 300 -294.0531 50 -294.07529 100 -308.09256 1000 -309.09607 190 -310.07217 60 -311.1684 280 -312.17154 170 -321.06369 140 -325.05896 60 -326.10281 60 -336.08722 120 -338.0668 220 -339.19952 320 -340.20245 50 -353.09006 140 -368.11359 100 -397.22607 90 - -NAME: Colchicine -PRECURSORMZ: 398.160888671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO6 -Ontology: Tropones -INCHIKEY: IAKHMKGGTNLKSZ-INIZCTEOSA-N -SMILES: O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N=C(O)C -RETENTIONTIME: -CCS: 199.0289975 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -58.02842 220 -59.01244 80 -61.98695 440 -79.95598 150 -89.02306 60 -94.97949 120 -96.95877 430 -183.01123 1000 -184.01434 90 -195.04431 80 -222.05559 280 -223.0396 280 -223.06262 70 -237.07895 100 -238.06317 90 -240.06616 100 -247.06361 60 -250.05052 800 -251.03479 100 -251.05562 170 -254.04544 60 -264.06653 60 -265.07428 280 -266.0806 70 -268.06137 110 -278.04562 300 -279.03012 140 -279.05179 100 -280.09763 170 -282.04025 70 -282.07687 200 -292.06143 230 -293.06897 210 -294.07559 50 -295.04803 80 -296.05585 130 -308.09256 80 -310.03561 90 -310.07184 170 -320.05624 90 -338.06693 210 -339.19952 70 - -NAME: bakuchiol -PRECURSORMZ: 255.17543029785162 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O -Ontology: Aromatic monoterpenoids -INCHIKEY: LFYJSSARVMHQJB-QIXNEVBVSA-N -SMILES: OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 182.4438627 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -171.08057 90 -172.08835 1000 -173.09135 120 -255.1752 310 -255.23264 380 -256.17856 60 -256.23605 60 - -NAME: bakuchiol -PRECURSORMZ: 255.17543029785162 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O -Ontology: Aromatic monoterpenoids -INCHIKEY: LFYJSSARVMHQJB-QIXNEVBVSA-N -SMILES: OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 182.4438627 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -171.08058 200 -172.08836 1000 -173.09125 120 -255.17509 60 -255.23271 170 - -NAME: bakuchiol -PRECURSORMZ: 255.17543029785162 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O -Ontology: Aromatic monoterpenoids -INCHIKEY: LFYJSSARVMHQJB-QIXNEVBVSA-N -SMILES: OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: 182.4438627 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -143.04912 50 -156.05696 200 -169.06505 70 -171.08054 1000 -172.08888 530 -173.09155 50 - -NAME: (1S,11R,14R)-14-(hydroxymethyl)-3-(3-{[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0?,??.0?,??.0?,?]octadeca-4(9),5,7-triene-13,17-dione -PRECURSORMZ: 709.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C31H30N6O6S4 -Ontology: Pyrroloindoles -INCHIKEY: ZRZWBWPDBOVIGQ-OEORQBFISA-N -SMILES: O=C1N(C)C2(SSC1(N(C2=O)C)CO)CC3=CN(C=4C=CC=CC43)C56C=7C=CC=CC7NC6N8C(=O)C9(SSC8(C(=O)N9C)C5)CO -RETENTIONTIME: -CCS: 264.7683471 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.98695 110 -64.95111 70 -96.95873 50 -110.97447 100 -113.99332 60 -139.05009 290 -143.02722 60 -155.04514 160 -167.04514 460 -169.06088 420 -173.99176 50 -201.98701 100 -202.99484 220 -252.07768 1000 -253.08142 120 -264.07773 90 -265.08551 100 -295.09598 100 -296.10382 200 -298.11951 580 -299.1228 80 -339.19989 60 -383.15094 100 -410.13809 120 -411.14551 110 -413.16177 290 -414.16473 60 - -NAME: (1S,11R,14R)-14-(hydroxymethyl)-3-(3-{[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0?,??.0?,??.0?,?]octadeca-4(9),5,7-triene-13,17-dione -PRECURSORMZ: 709.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C31H30N6O6S4 -Ontology: Pyrroloindoles -INCHIKEY: ZRZWBWPDBOVIGQ-OEORQBFISA-N -SMILES: O=C1N(C)C2(SSC1(N(C2=O)C)CO)CC3=CN(C=4C=CC=CC43)C56C=7C=CC=CC7NC6N8C(=O)C9(SSC8(C(=O)N9C)C5)CO -RETENTIONTIME: -CCS: 264.7683471 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -61.98695 150 -96.95871 80 -110.97449 120 -113.99329 70 -115.0262 60 -116.04935 110 -124.02655 170 -139.05008 440 -145.97278 70 -151.05014 60 -152.02165 80 -153.02948 120 -154.05252 160 -155.0451 180 -167.04518 390 -169.06094 1000 -201.98691 90 -202.99478 130 -244.10033 60 -252.07753 740 -253.08182 80 -265.08527 60 -296.10355 80 -298.11929 100 -383.15112 110 -413.16168 120 - -NAME: (1S,11R,14R)-14-(hydroxymethyl)-3-(3-{[(1R,4R)-4-(hydroxymethyl)-5,7-dimethyl-6,8-dioxo-2,3-dithia-5,7-diazabicyclo[2.2.2]octan-1-yl]methyl}-1H-indol-1-yl)-18-methyl-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.0?,??.0?,??.0?,?]octadeca-4(9),5,7-triene-13,17-dione -PRECURSORMZ: 709.1036987304688 -PRECURSORTYPE: [M-H]- -FORMULA: C31H30N6O6S4 -Ontology: Pyrroloindoles -INCHIKEY: ZRZWBWPDBOVIGQ-OEORQBFISA-N -SMILES: O=C1N(C)C2(SSC1(N(C2=O)C)CO)CC3=CN(C=4C=CC=CC43)C56C=7C=CC=CC7NC6N8C(=O)C9(SSC8(C(=O)N9C)C5)CO -RETENTIONTIME: -CCS: 264.7683471 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -61.98695 280 -79.95601 140 -88.95115 180 -96.95874 170 -110.97449 180 -113.99332 100 -116.04933 300 -124.0266 700 -125.03442 140 -139.01372 80 -139.05016 350 -140.02173 90 -151.05016 90 -152.02161 430 -153.02954 540 -154.03754 470 -154.05247 1000 -158.96825 70 -167.0452 80 -167.0605 60 -169.06094 540 -180.06841 90 -183.01134 80 -209.05911 100 -219.57153 70 -231.09258 70 -238.06181 70 -243.09253 190 -252.07784 90 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4315795898438 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: Oligopeptides -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 125 -60.01578 80 -61.98694 210 -66.03352 50 -71.0237 110 -73.03936 200 -74.02338 380 -84.00774 130 -84.04414 50 -85.03938 80 -94.0285 70 -95.02375 100 -99.01868 280 -109.03947 140 -110.0598 80 -111.01868 100 -111.05508 310 -113.03438 200 -125.0344 90 -125.07084 90 -128.04532 50 -128.0817 320 -129.06575 90 -129.10214 540 -130.06096 250 -138.06615 70 -139.05011 260 -139.08649 80 -140.08174 70 -142.06091 50 -146.06 380 -150.06616 230 -151.05019 200 -151.08659 670 -154.06117 100 -155.08151 730 -156.0403 90 -158.06013 90 -163.08662 80 -166.06114 110 -167.08151 60 -167.09294 80 -168.07684 580 -168.1132 320 -169.09718 200 -171.0764 70 -174.05505 100 -180.07695 90 -181.09729 90 -183.08784 50 -184.10823 90 -185.07138 90 -185.10353 710 -186.05531 80 -186.12389 1000 -187.12743 60 -189.0661 90 -190.09769 50 -191.0818 60 -194.09265 60 -195.12424 80 -196.10835 60 -197.10402 50 -198.12404 280 -203.08189 500 -205.10869 170 -206.09291 160 -208.10858 50 -212.10342 190 -213.10271 120 -220.10863 170 -222.13551 60 -223.11961 350 -225.10077 60 -225.13519 140 -226.11937 80 -240.11404 280 -240.14627 410 -241.09799 220 -241.13437 430 -242.11823 100 -257.14102 60 -258.1246 640 -258.15945 100 -259.12808 80 -259.14502 110 -263.15121 200 -269.12564 50 -270.12476 50 -275.15134 280 -276.17123 220 -280.14148 90 -280.17789 570 -281.16187 130 -281.18076 60 -297.13614 80 -297.16827 120 -298.18832 270 -300.13519 60 -302.15073 70 -315.1467 80 -315.18234 150 -320.17279 50 -325.16687 60 -333.19308 190 -337.19928 90 -345.19321 60 -352.17755 60 -354.18976 60 -355.21021 70 -370.18832 100 -370.2247 60 -373.18784 70 -375.2149 60 -388.23553 90 -392.24155 100 -409.23151 90 -410.21988 60 -410.2522 160 -427.24512 240 -428.22757 100 -445.25687 400 -446.26022 80 -457.25711 100 -652.35687 60 -670.36853 120 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4315795898438 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: Oligopeptides -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -61.98689 50 -71.02367 70 -73.03931 340 -74.02333 370 -95.02375 60 -99.01855 440 -109.03937 70 -111.01871 120 -111.05497 270 -113.03424 190 -125.03439 50 -128.08176 100 -129.10208 1000 -130.0609 320 -146.05998 330 -150.0666 50 -151.08647 840 -155.08141 820 -168.07681 440 -168.11324 670 -169.09726 110 -185.10338 350 -186.1239 970 -203.08182 430 -241.13397 200 -280.17767 190 -304.20056 50 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4315795898438 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: Oligopeptides -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98694 300 -66.03349 50 -71.02368 160 -73.03931 1000 -74.02332 330 -83.02373 190 -95.02377 50 -99.01859 480 -109.03941 90 -110.03461 120 -111.01866 430 -111.05486 70 -113.03437 230 -116.04946 60 -118.0648 80 -129.10208 870 -130.06107 70 -151.0865 490 -155.08153 130 -168.1132 810 -219.59494 300 -219.60356 380 - -NAME: 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol -PRECURSORMZ: 429.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O8 -Ontology: O-glycosyl compounds -INCHIKEY: RLYPFWBODVDUHT-UHFFFAOYSA-N -SMILES: OC1CC2C(C)(CCC3(O)C(OC)OC(OC)C3O)C(C)CCC2(C)C4(OC4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -58.00459 60 -59.01244 90 -61.98694 1000 -69.03319 350 -71.01245 80 -73.02811 140 -84.02029 340 -85.02812 450 -99.04382 260 -127.03883 130 -160.03658 70 -191.09169 180 -203.14352 80 -231.17497 60 -243.17496 60 -247.17023 50 -257.15442 70 -259.1702 130 -261.18588 70 -271.17038 70 -273.18616 50 -275.16531 100 -289.18091 90 -291.19662 50 -301.18073 50 -311.16782 80 -311.18649 180 -317.17563 100 -319.19141 70 -323.18631 120 -325.20218 60 -365.19678 150 -381.22821 250 -382.23141 60 -383.24393 100 -393.22812 120 -411.23874 250 -412.24222 60 -429.24924 270 -430.25269 60 - -NAME: 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol -PRECURSORMZ: 429.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O8 -Ontology: O-glycosyl compounds -INCHIKEY: RLYPFWBODVDUHT-UHFFFAOYSA-N -SMILES: OC1CC2C(C)(CCC3(O)C(OC)OC(OC)C3O)C(C)CCC2(C)C4(OC4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -58.00461 70 -59.01243 90 -61.98693 1000 -69.0332 290 -71.01245 110 -73.0281 120 -84.02029 390 -85.02812 430 -97.02814 70 -99.04382 220 -112.01534 50 -125.02315 70 -127.03885 60 -189.12756 70 -203.14345 110 -229.15935 70 -231.17513 60 -243.17513 60 -245.15446 50 -247.17027 50 -257.15448 80 -259.17035 90 -261.18594 50 -271.17047 60 -275.16537 60 -289.18097 80 -311.1683 80 -317.17578 70 -365.19675 70 - -NAME: 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol -PRECURSORMZ: 429.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O8 -Ontology: O-glycosyl compounds -INCHIKEY: RLYPFWBODVDUHT-UHFFFAOYSA-N -SMILES: OC1CC2C(C)(CCC3(O)C(OC)OC(OC)C3O)C(C)CCC2(C)C4(OC4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.0046 60 -59.01245 70 -61.98694 1000 -69.0332 170 -71.01245 90 -84.0203 190 -85.02814 180 -97.02815 60 -99.04382 60 -125.02316 60 -183.01125 60 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Neoflavans -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -125.02313 90 -177.0183 60 -217.01369 170 -229.0502 1000 -230.05376 130 -269.0455 280 -343.09747 60 -353.03015 70 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Neoflavans -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -125.02312 100 -143.04903 70 -145.02826 290 -161.05968 90 -177.01839 110 -185.05995 80 -217.0137 150 -225.05527 60 -229.05014 1000 -230.05368 130 -239.07098 60 -269.04526 260 -343.09726 60 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: Neoflavans -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -93.03323 50 -117.03328 220 -119.04889 150 -125.02316 60 -133.02824 50 -143.04903 210 -145.02834 1000 -146.03149 80 -161.0233 130 -161.05972 220 -177.01843 80 -185.06001 80 -225.05521 50 -229.05008 150 - -NAME: 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbutanoate -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Acetophenones -INCHIKEY: QKDHVEHKHGYWMD-UHFFFAOYSA-N -SMILES: O=C(OCC(=C)C1OC2=CC=C(C=C2C1)C(=O)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01244 80 -75.00737 60 -78.95765 100 -99.04381 180 -101.05943 570 -135.04393 100 -153.05458 70 -163.07536 90 -181.0497 60 -201.09138 310 -231.10226 80 -240.03792 120 -256.03317 140 -257.04211 100 -259.09738 160 -275.09241 400 -275.12848 80 -282.9949 250 -283.99509 270 -284.03195 50 -284.97424 310 -284.99246 160 -285.03583 310 -299.1286 140 -299.14899 140 -300.02698 110 -300.06042 50 -300.13196 120 -300.1524 80 -301.10791 1000 -302.00546 60 -302.11182 200 -303.08701 100 -303.1235 220 -303.15887 60 - -NAME: 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbutanoate -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Acetophenones -INCHIKEY: QKDHVEHKHGYWMD-UHFFFAOYSA-N -SMILES: O=C(OCC(=C)C1OC2=CC=C(C=C2C1)C(=O)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 66 -59.01243 160 -75.00736 100 -78.95765 200 -79.95597 80 -83.01244 70 -96.95868 60 -97.02814 200 -99.04379 260 -101.05943 1000 -109.06457 90 -111.04382 160 -133.06456 70 -135.0439 210 -149.05962 80 -150.98759 140 -153.0545 80 -163.07539 230 -175.07541 50 -181.04958 140 -185.00706 140 -185.05984 100 -187.11206 80 -189.05484 80 -201.09137 450 -203.03435 70 -204.04201 60 -212.04294 50 -215.1071 70 -215.30902 60 -228.03806 100 -231.10226 170 -232.03694 60 -239.0345 120 -240.03798 410 -245.0452 70 -245.08081 60 -246.05305 140 -247.09741 60 -255.02974 150 -256.03308 490 -257.04623 280 -257.11792 100 -258.05167 70 -259.09741 440 -266.96365 70 -267.96387 100 -268.94302 180 -268.9599 50 -273.11307 60 -275.09247 340 -275.12878 180 -282.99487 340 -283.09747 80 -283.99512 400 -284.97424 470 -284.99237 230 -285.03564 190 -285.07663 90 -299.12866 100 -299.14883 180 -300.13208 100 -300.15256 120 -301.10779 710 -302.00531 70 -302.1116 140 -303.12347 100 - -NAME: 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbutanoate -PRECURSORMZ: 301.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O4 -Ontology: Acetophenones -INCHIKEY: QKDHVEHKHGYWMD-UHFFFAOYSA-N -SMILES: O=C(OCC(=C)C1OC2=CC=C(C=C2C1)C(=O)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 97 -59.01244 290 -61.98692 80 -65.00189 210 -75.00739 70 -78.95767 450 -79.95593 290 -80.96386 60 -81.03316 110 -83.01244 300 -92.99998 60 -93.03319 160 -95.0488 150 -96.95876 150 -97.02813 600 -99.04377 170 -101.05943 940 -107.04887 110 -109.06458 310 -109.99956 50 -111.00745 70 -111.04384 580 -119.04896 290 -121.02819 130 -121.06449 110 -133.06465 130 -135.04393 380 -143.04893 70 -145.02835 70 -147.04379 60 -148.05183 150 -149.00847 120 -149.05962 110 -150.98764 360 -151.00516 130 -151.98723 100 -152.96689 260 -152.98431 50 -153.96654 80 -157.06462 100 -159.04408 140 -161.02328 90 -161.05966 260 -162.03104 50 -163.039 60 -163.07542 280 -171.04408 90 -173.05978 100 -175.03903 130 -175.07547 70 -181.04962 90 -184.01456 120 -185.0071 860 -185.01595 140 -185.05989 440 -186.01048 140 -187.03903 80 -187.0755 50 -189.01845 80 -189.05482 80 -190.02618 130 -199.07564 90 -201.05502 130 -201.09146 200 -203.03433 350 -204.04185 160 -208.97568 170 -209.97552 90 -210.95499 200 -211.03931 150 -212.04294 340 -215.03421 390 -217.01352 130 -217.04991 110 -227.03435 320 -228.03796 630 -231.02933 80 -231.06587 80 -239.03458 130 -240.03796 510 -243.06567 50 -245.04529 210 -255.02966 220 -255.06589 100 -256.03311 860 -256.06967 50 -257.04572 1000 -258.04895 130 -259.09735 90 -266.96365 310 -267.9639 220 -268.94333 900 -268.96017 140 -271.0611 70 -282.99478 50 -283.99536 70 -284.97415 130 -285.07672 90 - -NAME: berberine chloride -PRECURSORMZ: 370.0851440429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18ClNO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VKJGBAJNNALVAV-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C -RETENTIONTIME: -CCS: 190.1972832 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01241 50 -61.98694 60 -78.98453 110 -79.95596 90 -80.96379 170 -83.04884 150 -94.97947 300 -96.95873 240 -110.95676 80 -112.93592 160 -162.83798 60 -186.95534 200 -191.05519 60 -292.06143 160 -307.08487 1000 -311.16843 410 -312.17178 60 -322.10809 190 -369.06439 60 -370.23474 60 - -NAME: berberine chloride -PRECURSORMZ: 370.0851440429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18ClNO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VKJGBAJNNALVAV-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C -RETENTIONTIME: -CCS: 190.1972832 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01244 90 -61.98694 70 -63.96102 60 -78.98448 150 -79.95597 230 -80.96381 370 -83.04886 260 -94.97945 490 -96.95872 440 -110.95672 110 -110.97441 60 -112.9359 190 -162.83797 60 -186.9554 110 -191.05525 70 -214.29233 130 -223.02765 50 -292.06143 1000 -307.08499 830 -311.05573 50 -311.16846 570 -312.17197 90 - -NAME: berberine chloride -PRECURSORMZ: 370.0851440429688 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18ClNO4 -Ontology: Protoberberine alkaloids and derivatives -INCHIKEY: VKJGBAJNNALVAV-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=CC2=CC=3C4=CC=5OCOC5C=C4CC[N+]3C=C2C1OC)C -RETENTIONTIME: -CCS: 190.1972832 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01244 120 -61.98697 110 -63.96103 190 -71.01248 60 -78.98454 160 -79.95597 670 -80.9638 450 -81.03325 160 -83.04886 170 -94.97946 680 -96.95871 630 -110.95667 70 -110.97444 70 -112.93593 150 -183.01122 680 -236.07149 110 -263.05872 140 -264.06641 420 -291.05341 160 -292.06149 1000 -311.1683 140 - -NAME: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Saccharolipids -INCHIKEY: QOIHIEPXTNMSSM-WMZJFQQLSA-N -SMILES: O=C(O)C(C)C(COC1OC(CO)C(O)C(O)C1O)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 1000 -71.01242 480 -85.02811 60 -89.02302 420 -101.02304 280 -113.02307 180 -119.03369 120 - -NAME: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Saccharolipids -INCHIKEY: QOIHIEPXTNMSSM-WMZJFQQLSA-N -SMILES: O=C(O)C(C)C(COC1OC(CO)C(O)C(O)C1O)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 1000 -71.01242 420 -85.0281 80 -89.02301 180 -101.02311 130 -113.02311 100 - -NAME: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Saccharolipids -INCHIKEY: QOIHIEPXTNMSSM-WMZJFQQLSA-N -SMILES: O=C(O)C(C)C(COC1OC(CO)C(O)C(O)C1O)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01242 1000 -71.01242 320 -85.02812 90 - -NAME: methyl (1S,2R,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0?,?.0??,??]hexadeca-5,11-diene-4-carboxylate -PRECURSORMZ: 539.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H36O9 -Ontology: Limonoids -INCHIKEY: NHOIBRJOQAYBJT-WILUFPLZSA-N -SMILES: O=C(OC1C2OC3C(=C(C)C(C4=COC=C4)C3)C2(C)C(CC(=O)OC)C5(C(=O)C=CC(C(=O)OC)(C)C15)C)C -RETENTIONTIME: -CCS: 237.2333764 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -79.95597 70 -94.97946 1000 -110.97446 110 - -NAME: methyl (1S,2R,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0?,?.0??,??]hexadeca-5,11-diene-4-carboxylate -PRECURSORMZ: 539.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H36O9 -Ontology: Limonoids -INCHIKEY: NHOIBRJOQAYBJT-WILUFPLZSA-N -SMILES: O=C(OC1C2OC3C(=C(C)C(C4=COC=C4)C3)C2(C)C(CC(=O)OC)C5(C(=O)C=CC(C(=O)OC)(C)C15)C)C -RETENTIONTIME: -CCS: 237.2333764 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -79.95597 120 -94.97945 1000 -110.97446 110 - -NAME: methyl (1S,2R,4R,8R,9S,10R,13R,15R)-2-(acetyloxy)-13-(furan-3-yl)-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.0?,?.0??,??]hexadeca-5,11-diene-4-carboxylate -PRECURSORMZ: 539.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H36O9 -Ontology: Limonoids -INCHIKEY: NHOIBRJOQAYBJT-WILUFPLZSA-N -SMILES: O=C(OC1C2OC3C(=C(C)C(C4=COC=C4)C3)C2(C)C(CC(=O)OC)C5(C(=O)C=CC(C(=O)OC)(C)C15)C)C -RETENTIONTIME: -CCS: 237.2333764 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95597 380 -94.97947 1000 -96.95873 50 -110.97446 110 - -NAME: methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Steroid lactones -INCHIKEY: NETXGRNQKFELFY-ASUBUDITSA-N -SMILES: O=C(OC)C12C(=O)C(OC(=O)C2(C(=C)CC3C4(C=CC(=O)C(C4=C(O)C(=O)C31C)(C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -75.00736 140 -139.03882 60 -171.02882 620 -183.02885 470 -197.04459 300 -198.05278 130 -201.09125 80 -203.10693 80 -216.07848 70 -217.08626 360 -223.06047 290 -225.07614 90 -231.10207 130 -236.06848 130 -238.08432 160 -239.0921 80 -241.08647 620 -242.09003 90 -247.09708 70 -255.10226 250 -256.11008 1000 -257.11346 160 -266.13101 140 -271.09805 50 -271.13379 380 -272.13712 60 -277.10794 110 -319.13339 300 -320.13666 60 -322.15689 210 -334.15707 330 -335.12857 90 -335.16064 70 -336.17307 170 -349.18042 70 -350.15192 100 -351.19604 80 -360.13641 110 -362.15213 90 -363.12338 70 -365.17517 130 -367.19095 60 -375.15979 60 -378.14679 100 -395.14948 70 -397.20129 170 -421.12866 50 -439.13974 820 -440.14258 200 -441.1915 210 -442.19476 60 -454.16324 100 -456.17798 60 -469.18607 710 -470.19009 190 -471.20166 410 - -NAME: methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Steroid lactones -INCHIKEY: NETXGRNQKFELFY-ASUBUDITSA-N -SMILES: O=C(OC)C12C(=O)C(OC(=O)C2(C(=C)CC3C4(C=CC(=O)C(C4=C(O)C(=O)C31C)(C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -75.00734 60 -81.03317 60 -107.0125 70 -139.03883 100 -171.02878 540 -177.05472 90 -183.0289 350 -197.04457 140 -202.06267 110 -213.47429 90 -213.47894 90 -216.07854 60 -217.08633 440 -223.06049 130 -225.07637 80 -226.06297 110 -241.08649 1000 -242.09015 160 -243.10228 60 -255.10234 190 -256.1102 350 -266.13089 70 -271.13385 120 -277.10791 110 -319.1337 390 -320.13724 80 -322.15717 80 -335.12857 100 -336.17303 90 -365.17578 70 -421.12921 90 -439.1391 360 -440.14316 80 - -NAME: methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate -PRECURSORMZ: 469.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O8 -Ontology: Steroid lactones -INCHIKEY: NETXGRNQKFELFY-ASUBUDITSA-N -SMILES: O=C(OC)C12C(=O)C(OC(=O)C2(C(=C)CC3C4(C=CC(=O)C(C4=C(O)C(=O)C31C)(C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -81.03314 230 -107.01245 190 -139.00237 110 -139.03879 130 -171.02884 330 -177.05469 150 -183.02904 60 -187.03912 180 -187.07568 80 -201.0549 200 -202.06281 700 -213.09149 60 -217.08623 180 -223.07549 50 -225.05508 110 -226.06294 1000 -227.06664 110 -240.07861 180 -241.08658 640 -242.09038 60 -243.1022 50 -251.10745 100 -289.08691 50 -304.11005 140 -319.13342 120 -409.0925 90 - -NAME: (2E,4E)-1-[(1R,3S,8R,10S,14S)-12-[(2E,4E)-hexa-2,4-dienoyl]-1,6,8,13-tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0?,?.0?,??.0?,??]tetradeca-5,12-dien-5-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Oxepanes -INCHIKEY: VATYWOIGKMMCMM-QHQUPYHQSA-N -SMILES: O=C(C=CC=CC)C1=C(O)C2(C)C3C(C(=O)C=CC=CC)=C(O)C4(C)C1C5(OC4(O)C3(OC52O)C)C -RETENTIONTIME: -CCS: 223.2329082 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 220 -61.98693 390 -79.95597 130 -94.97948 1000 -96.95872 290 -110.95678 60 -110.97446 390 -185.08101 200 - -NAME: (2E,4E)-1-[(1R,3S,8R,10S,14S)-12-[(2E,4E)-hexa-2,4-dienoyl]-1,6,8,13-tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0?,?.0?,??.0?,??]tetradeca-5,12-dien-5-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Oxepanes -INCHIKEY: VATYWOIGKMMCMM-QHQUPYHQSA-N -SMILES: O=C(C=CC=CC)C1=C(O)C2(C)C3C(C(=O)C=CC=CC)=C(O)C4(C)C1C5(OC4(O)C3(OC52O)C)C -RETENTIONTIME: -CCS: 223.2329082 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 210 -61.98694 400 -79.95598 210 -80.96381 70 -94.97952 1000 -96.95876 320 -110.9567 60 -110.97443 380 -185.08105 70 - -NAME: (2E,4E)-1-[(1R,3S,8R,10S,14S)-12-[(2E,4E)-hexa-2,4-dienoyl]-1,6,8,13-tetrahydroxy-3,7,10,14-tetramethyl-2,9-dioxapentacyclo[8.4.0.0?,?.0?,??.0?,??]tetradeca-5,12-dien-5-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Oxepanes -INCHIKEY: VATYWOIGKMMCMM-QHQUPYHQSA-N -SMILES: O=C(C=CC=CC)C1=C(O)C2(C)C3C(C(=O)C=CC=CC)=C(O)C4(C)C1C5(OC4(O)C3(OC52O)C)C -RETENTIONTIME: -CCS: 223.2329082 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 190 -61.98693 460 -79.95598 590 -80.96381 80 -94.97952 1000 -96.95873 350 -110.97443 380 - -NAME: 3-[21-benzyl-3,24-bis(butan-2-yl)-6-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-bis(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0??,??]heptatriacontan-27-yl]propanoic acid -PRECURSORMZ: 1136.6248779296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H87N9O15 -Ontology: Cyclic depsipeptides -INCHIKEY: IVOBIIPKUUYUPR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1C(=O)OC(C(O)=NC(C(=O)N2CCCC2C(O)=NCC(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N3CCCCC3C(O)=NC(C(=O)N1C)C(C)C)C(C)CC)CCC(=O)O)C(C)C)CC=4C=CC=CC4)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -78.98453 720 -79.95599 220 -80.91541 80 -87.00733 90 -89.04144 270 -94.97946 190 -96.95873 1000 -125.02307 70 -127.03876 50 -135.04401 70 -137.0596 60 -151.03886 130 -153.05453 630 -165.05461 60 -179.03395 240 -181.04967 140 -191.0341 50 -195.06548 70 -197.0448 130 -207.06557 120 -209.04495 90 -211.06053 60 -223.06075 70 -235.06065 110 -237.07642 100 -246.96649 60 -247.09718 240 -263.09232 100 -279.08716 130 -281.10254 170 -311.16827 70 -325.18399 50 -773.02234 70 -774.02118 60 -775.01941 60 -847.04138 240 -848.04352 190 -849.03955 120 - -NAME: 3-[21-benzyl-3,24-bis(butan-2-yl)-6-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-bis(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0??,??]heptatriacontan-27-yl]propanoic acid -PRECURSORMZ: 1136.6248779296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H87N9O15 -Ontology: Cyclic depsipeptides -INCHIKEY: IVOBIIPKUUYUPR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1C(=O)OC(C(O)=NC(C(=O)N2CCCC2C(O)=NCC(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N3CCCCC3C(O)=NC(C(=O)N1C)C(C)C)C(C)CC)CCC(=O)O)C(C)C)CC=4C=CC=CC4)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -78.98454 480 -79.95599 340 -80.91545 80 -89.0415 380 -94.97951 160 -96.95876 1000 -109.02824 50 -111.04392 110 -123.04382 150 -125.02309 70 -127.03877 70 -135.04391 200 -137.0596 70 -138.03105 70 -151.03893 220 -153.05461 760 -165.0546 80 -179.03403 310 -181.04977 120 -189.05493 60 -207.06554 90 -246.96658 70 -247.09721 100 - -NAME: 3-[21-benzyl-3,24-bis(butan-2-yl)-6-(2-carboxyethyl)-7,10,28-trimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-9,30-bis(propan-2-yl)-25-oxa-1,4,7,10,13,19,22,28,31-nonaazatricyclo[31.4.0.0??,??]heptatriacontan-27-yl]propanoic acid -PRECURSORMZ: 1136.6248779296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H87N9O15 -Ontology: Cyclic depsipeptides -INCHIKEY: IVOBIIPKUUYUPR-UHFFFAOYSA-N -SMILES: O=C(O)CCC1C(=O)OC(C(O)=NC(C(=O)N2CCCC2C(O)=NCC(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N3CCCCC3C(O)=NC(C(=O)N1C)C(C)C)C(C)CC)CCC(=O)O)C(C)C)CC=4C=CC=CC4)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -78.98453 140 -79.95597 550 -80.91547 80 -89.0414 120 -94.97955 80 -96.95873 1000 -107.0489 120 -109.02817 100 -111.04379 150 -123.04386 220 -135.04399 300 -137.02316 80 -137.05965 80 -138.03104 180 -151.03899 140 -152.04684 60 -153.05457 250 -175.03905 50 -183.01115 130 -268.94278 60 - -NAME: 1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate -PRECURSORMZ: 294.1459350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H21N3O4 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LZRMGGWCVAVBJA-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2(C(=O)N3CCCC13)CC(OC(=N)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.0124 80 -96.9587 220 -220.1461 430 -221.15392 1000 -222.15747 150 -236.10474 830 -237.10823 120 -293.17905 470 -294.18231 80 - -NAME: 1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate -PRECURSORMZ: 294.1459350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H21N3O4 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LZRMGGWCVAVBJA-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2(C(=O)N3CCCC13)CC(OC(=N)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01241 60 -96.9587 600 -192.11467 90 -220.14607 580 -221.15395 1000 -222.15749 150 -236.10475 370 -237.10834 50 -293.17905 180 - -NAME: 1-(5,10-dioxo-2,3,5a,6,7,8-hexahydro-1H-dipyrrolo[1,2-d:1',2'-f]pyrazin-10a-yl)propan-2-yl carbamate -PRECURSORMZ: 294.1459350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H21N3O4 -Ontology: Alpha amino acids and derivatives -INCHIKEY: LZRMGGWCVAVBJA-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2(C(=O)N3CCCC13)CC(OC(=N)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95594 90 -96.9587 1000 -148.05174 60 -177.09099 210 -192.11469 130 -205.12247 330 -220.14607 690 -221.15402 790 -222.15756 120 - -NAME: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(2-phenylethyl)phenol -PRECURSORMZ: 363.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O2 -Ontology: Stilbenes -INCHIKEY: ZDSBUUDXDQSCSK-DEDYPNTBSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)CCC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 216.1076659 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -225.09161 500 -226.09785 100 -239.10748 60 -241.12312 50 -279.13892 380 -280.1424 70 -363.23291 1000 -364.23639 270 - -NAME: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(2-phenylethyl)phenol -PRECURSORMZ: 363.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O2 -Ontology: Stilbenes -INCHIKEY: ZDSBUUDXDQSCSK-DEDYPNTBSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)CCC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 216.1076659 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -149.05966 60 -225.09164 1000 -226.09541 170 -237.09178 50 -239.10745 110 -279.13889 730 -280.1423 130 -363.23297 140 - -NAME: 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-methoxy-5-(2-phenylethyl)phenol -PRECURSORMZ: 363.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O2 -Ontology: Stilbenes -INCHIKEY: ZDSBUUDXDQSCSK-DEDYPNTBSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)CCC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 216.1076659 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.05396 70 -79.95597 80 -107.04893 260 -134.0361 280 -135.04411 60 -149.02328 70 -149.05963 50 -173.0598 50 -188.08337 100 -225.09169 1000 -226.09486 150 -279.13885 210 - -NAME: 7-hydroxy-2,6,9,12,17,17-hexamethyl-22-methylidene-5,16,19,21-tetraoxaheptacyclo[10.8.1.1?,?.0?,??.0?,?.0??,??.0??,??]docos-13-ene-4,8,15-trione -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 1,4-dioxepanes -INCHIKEY: ZKFPZHCUDJBDJO-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C23OC3C4OC(C2=C1)(C)C5CC6(C(=O)C7(O)C(OC(=O)C7(C6=C)C45C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98695 100 -79.95599 80 -94.97951 1000 -95.04888 80 -96.95875 220 -110.97448 220 -175.07545 60 -207.0657 60 -323.16513 70 -339.19928 80 -341.1756 100 -383.1499 380 -384.15347 90 -385.16568 360 -386.16882 80 -427.17606 410 -428.17926 100 - -NAME: 7-hydroxy-2,6,9,12,17,17-hexamethyl-22-methylidene-5,16,19,21-tetraoxaheptacyclo[10.8.1.1?,?.0?,??.0?,?.0??,??.0??,??]docos-13-ene-4,8,15-trione -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 1,4-dioxepanes -INCHIKEY: ZKFPZHCUDJBDJO-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C23OC3C4OC(C2=C1)(C)C5CC6(C(=O)C7(O)C(OC(=O)C7(C6=C)C45C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98695 110 -79.95599 150 -94.97951 1000 -95.04888 70 -96.95874 280 -110.97447 220 -175.07545 210 -323.1651 80 -339.16031 120 -339.19867 70 -341.17572 90 -383.15002 450 -384.15332 100 -385.16577 100 - -NAME: 7-hydroxy-2,6,9,12,17,17-hexamethyl-22-methylidene-5,16,19,21-tetraoxaheptacyclo[10.8.1.1?,?.0?,??.0?,?.0??,??.0??,??]docos-13-ene-4,8,15-trione -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: 1,4-dioxepanes -INCHIKEY: ZKFPZHCUDJBDJO-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C23OC3C4OC(C2=C1)(C)C5CC6(C(=O)C7(O)C(OC(=O)C7(C6=C)C45C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98695 130 -79.956 480 -94.97949 1000 -96.95875 320 -110.97449 210 -123.04394 50 -173.05986 70 -174.06787 80 -175.07556 250 -183.01135 60 -339.16034 90 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.5701904296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: Steroidal saponins -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -85.02814 370 -87.00739 140 -89.02306 470 -95.0125 140 -97.02814 100 -99.00745 80 -101.02309 880 -113.02312 1000 -115.0388 90 -119.03372 350 -125.02316 140 -131.03374 130 -143.03383 290 -161.04446 180 -163.0601 100 -179.05513 100 -205.07101 140 -233.06621 70 -753.40662 100 -899.46448 230 -900.46863 100 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.5701904296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: Steroidal saponins -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02814 800 -87.00739 250 -89.02307 320 -95.01251 270 -97.02819 160 -99.00746 110 -101.02312 680 -113.02314 1000 -115.03875 120 -119.03369 140 -125.02315 130 -131.03371 100 -143.03378 130 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.5701904296877 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: Steroidal saponins -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -85.02815 1000 -87.00738 320 -95.01248 280 -96.95873 100 -97.02813 190 -101.02303 110 -113.02316 290 -183.01129 100 -219.87204 50 - -NAME: 5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid -PRECURSORMZ: 574.309326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H45N5O10 -Ontology: N-acyl amines -INCHIKEY: ZMCWALAQRPULMT-UHFFFAOYSA-N -SMILES: O=C(O)CCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 660 -98.02339 970 -114.05479 80 -132.06544 110 -136.07559 60 -153.10222 70 -155.11794 70 -163.08667 140 -181.09726 1000 -182.1008 80 -199.108 250 -217.11879 390 -241.1192 110 -259.12973 70 - -NAME: 5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid -PRECURSORMZ: 574.309326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H45N5O10 -Ontology: N-acyl amines -INCHIKEY: ZMCWALAQRPULMT-UHFFFAOYSA-N -SMILES: O=C(O)CCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 510 -98.0234 1000 -114.05479 50 -136.07558 60 -153.10217 80 -163.08658 110 -181.09738 410 -199.10797 50 -212.87506 60 -217.1188 80 - -NAME: 5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid -PRECURSORMZ: 574.309326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H45N5O10 -Ontology: N-acyl amines -INCHIKEY: ZMCWALAQRPULMT-UHFFFAOYSA-N -SMILES: O=C(O)CCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01244 450 -98.02341 1000 - -NAME: methyl (1S,5S,9S,10R,15R)-15-(acetyloxy)-8-hydroxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 499.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O8 -Ontology: Steroid esters -INCHIKEY: JYWRCSAWBUAIFO-KRRNMHNDSA-N -SMILES: O=C(OC1CCC23C(=O)OC(CC4(C)C2C=C(C)C5(C(=O)C(=C(O)C54C(=O)OC)C)C)C3C1(C)C)C -RETENTIONTIME: -CCS: 227.338312 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 270 -363.19641 60 -423.21747 220 -424.22076 60 -439.21219 150 -467.20734 160 -499.23392 1000 -500.23724 300 - -NAME: methyl (1S,5S,9S,10R,15R)-15-(acetyloxy)-8-hydroxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 499.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O8 -Ontology: Steroid esters -INCHIKEY: JYWRCSAWBUAIFO-KRRNMHNDSA-N -SMILES: O=C(OC1CCC23C(=O)OC(CC4(C)C2C=C(C)C5(C(=O)C(=C(O)C54C(=O)OC)C)C)C3C1(C)C)C -RETENTIONTIME: -CCS: 227.338312 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 1000 -181.04979 70 -182.05768 80 -213.28386 80 -363.19632 280 -364.20026 70 -407.18619 120 -423.21732 340 -424.22116 90 -439.21207 160 -467.20746 90 -499.2341 200 -500.23715 60 - -NAME: methyl (1S,5S,9S,10R,15R)-15-(acetyloxy)-8-hydroxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 499.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O8 -Ontology: Steroid esters -INCHIKEY: JYWRCSAWBUAIFO-KRRNMHNDSA-N -SMILES: O=C(OC1CCC23C(=O)OC(CC4(C)C2C=C(C)C5(C(=O)C(=C(O)C54C(=O)OC)C)C)C3C1(C)C)C -RETENTIONTIME: -CCS: 227.338312 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01244 1000 -123.0439 160 -151.03899 50 -281.11816 50 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 633.3643798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O10 -Ontology: Triterpenoids -INCHIKEY: CFAJIMXUZRPYDP-GHCUZIKHSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 1000 -71.01246 670 -85.02813 60 -89.02306 950 -101.02312 80 -113.02316 100 -131.03377 70 -149.0444 60 -439.32187 540 -440.32498 150 -633.36462 60 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 633.3643798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O10 -Ontology: Triterpenoids -INCHIKEY: CFAJIMXUZRPYDP-GHCUZIKHSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 1000 -71.01245 520 -85.02815 60 -89.02306 360 -439.32184 60 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 633.3643798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O10 -Ontology: Triterpenoids -INCHIKEY: CFAJIMXUZRPYDP-GHCUZIKHSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01244 1000 -71.01246 390 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-2,5-dien-2-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 765.4794311523438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H70O12 -Ontology: Triterpene saponins -INCHIKEY: QOMBXPYXWGTFNR-JBZRFGBVSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CCC=C(C)C)C)CCC43C)C5(C)CCC(O)C(C)(C)C25)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 308.5704134 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.0175 60 -57.03316 50 -59.01243 1000 -61.98694 60 -71.01244 850 -73.02811 460 -83.01245 150 -85.02812 560 -87.00736 80 -89.02303 190 -95.0125 70 -99.00742 140 -101.02305 860 -103.03874 80 -113.02308 530 -115.03879 80 -125.02317 60 -131.03374 70 -143.03384 120 -159.02878 70 -161.04448 170 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-2,5-dien-2-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 765.4794311523438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H70O12 -Ontology: Triterpene saponins -INCHIKEY: QOMBXPYXWGTFNR-JBZRFGBVSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CCC=C(C)C)C)CCC43C)C5(C)CCC(O)C(C)(C)C25)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 308.5704134 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01751 90 -57.03317 70 -59.01243 1000 -61.98694 60 -71.01244 670 -73.0281 360 -83.01245 160 -85.02812 560 -87.00737 90 -89.02303 60 -95.01251 70 -99.00745 80 -101.02311 410 -113.02313 240 -115.0388 50 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(2R,5S,7R,8S,10R,11R,14S,15R,16R)-5,16-dihydroxy-2,6,6,10,11-pentamethyl-14-(6-methylhepta-2,5-dien-2-yl)tetracyclo[8.7.0.0?,?.0??,??]heptadecan-8-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 765.4794311523438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H70O12 -Ontology: Triterpene saponins -INCHIKEY: QOMBXPYXWGTFNR-JBZRFGBVSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(C(=CCC=C(C)C)C)CCC43C)C5(C)CCC(O)C(C)(C)C25)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 308.5704134 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01751 150 -57.03317 110 -59.01243 1000 -61.98693 80 -71.01244 530 -72.99172 50 -73.02809 200 -83.01245 120 -85.02813 400 -87.00736 100 -101.02309 90 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: CSVOJBHLRRLOJX-UZSHRYPHSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -101.02305 90 -113.02306 550 -127.03883 60 -131.03374 450 -143.03383 130 -163.06017 90 -205.07103 110 -277.09268 130 -335.09821 60 -337.11374 360 -379.12442 120 -409.13483 50 -423.15079 100 -483.1716 760 -484.17538 120 -555.19257 160 -615.21466 170 -665.39124 1000 -666.39417 300 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: CSVOJBHLRRLOJX-UZSHRYPHSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -99.00739 50 -101.02306 90 -113.02306 350 -115.03877 100 -127.03888 60 -131.03374 160 -143.03381 150 -205.07101 100 -337.11395 120 -665.39087 1000 -666.39423 300 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6331787109377 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: CSVOJBHLRRLOJX-UZSHRYPHSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -94.97945 210 -95.01244 180 -96.9587 100 -97.02814 390 -99.0074 700 -99.04379 610 -101.02301 640 -109.02823 120 -110.97433 170 -113.02307 1000 -115.03873 490 -125.02309 220 -127.03873 130 -131.03372 430 -143.03384 180 -219.85556 80 -665.39154 260 - -NAME: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1059.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O22 -Ontology: Triterpene saponins -INCHIKEY: AZFFBGWLLZUTDW-CTASIPILSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 329.5655986 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -83.01243 210 -85.02811 320 -87.00736 110 -89.02303 920 -89.04141 70 -95.01247 60 -97.02815 90 -99.00745 100 -101.02309 1000 -113.0231 720 -119.03369 150 -125.02313 490 -131.03371 660 -143.03377 130 -149.04433 330 -159.02876 90 -161.0444 450 -191.05518 510 -221.06613 120 -233.06619 120 -293.17929 60 -471.34787 190 -571.40057 240 -572.40411 80 -633.40125 70 -703.44281 540 -704.44617 220 -733.45465 90 -747.4328 250 -748.43585 90 -765.4436 290 -766.4469 120 -795.45337 80 -835.48517 170 -836.48889 80 -847.48492 110 -865.49561 240 -866.49927 110 -897.48547 180 -898.48907 80 -909.48553 200 -910.48871 100 -927.49597 380 -928.49945 170 -997.53778 160 -998.54095 80 -1059.53857 390 -1060.54138 210 -1061.54565 60 - -NAME: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1059.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O22 -Ontology: Triterpene saponins -INCHIKEY: AZFFBGWLLZUTDW-CTASIPILSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 329.5655986 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -83.01245 320 -85.02811 570 -87.00735 230 -89.02305 670 -89.0414 70 -95.01248 110 -96.95872 80 -97.02814 140 -99.00745 130 -101.02309 1000 -111.00747 80 -113.02312 690 -125.02312 350 -131.03371 680 -143.03378 80 -149.0444 80 -161.04436 200 -191.05524 250 -407.33157 110 -471.34732 100 -747.43127 60 -765.44189 80 - -NAME: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1059.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C52H84O22 -Ontology: Triterpene saponins -INCHIKEY: AZFFBGWLLZUTDW-CTASIPILSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 329.5655986 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -83.01244 580 -85.02812 1000 -85.99953 160 -87.00736 630 -89.023 190 -95.01247 140 -96.95873 440 -97.02815 220 -99.00739 90 -101.02309 630 -111.00749 60 -113.02308 260 -125.02318 120 -131.03368 240 -219.84543 60 -407.33194 110 - -NAME: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid -PRECURSORMZ: 533.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O9 -Ontology: Terpene lactones -INCHIKEY: RCOCBDNPQGVEDL-KEBDBYFISA-N -SMILES: O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC(=O)C(=CC3C=C(CO)CCC3C(C)C)CO)CCC2C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020830; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -173.13242 1000 -174.13579 120 -235.13348 90 -253.14417 890 -254.14769 120 - -NAME: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid -PRECURSORMZ: 533.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O9 -Ontology: Terpene lactones -INCHIKEY: RCOCBDNPQGVEDL-KEBDBYFISA-N -SMILES: O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC(=O)C(=CC3C=C(CO)CCC3C(C)C)CO)CCC2C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.13246 1000 -174.13582 120 -253.14418 130 - -NAME: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid -PRECURSORMZ: 533.2755737304688 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O9 -Ontology: Terpene lactones -INCHIKEY: RCOCBDNPQGVEDL-KEBDBYFISA-N -SMILES: O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC(=O)C(=CC3C=C(CO)CCC3C(C)C)CO)CCC2C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.11165 100 -173.13251 1000 -174.13577 120 - -NAME: [(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 455.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O6 -Ontology: Sesquiterpenoids -INCHIKEY: NUXKLJINNAOFAH-GLKIMFHVSA-N -SMILES: O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 219.6205469 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -92.02538 80 -93.03322 200 -99.04381 650 -136.01534 500 -137.02319 810 -138.02646 70 -355.19119 1000 -356.19446 230 -455.2438 70 - -NAME: [(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 455.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O6 -Ontology: Sesquiterpenoids -INCHIKEY: NUXKLJINNAOFAH-GLKIMFHVSA-N -SMILES: O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 219.6205469 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -92.02537 210 -93.0332 590 -95.01247 50 -99.04375 840 -136.01535 510 -137.02319 1000 -138.02654 80 -217.15916 90 -355.19141 460 -356.19458 100 - -NAME: [(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 455.243896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H36O6 -Ontology: Sesquiterpenoids -INCHIKEY: NUXKLJINNAOFAH-GLKIMFHVSA-N -SMILES: O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 219.6205469 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -92.02537 260 -93.0332 1000 -94.03657 60 -95.01248 90 -99.04376 390 -108.02037 80 -136.01538 90 -137.02319 240 - -NAME: 4-({5-[5-hydroxy-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid -PRECURSORMZ: 521.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O8 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OVBBFGXDDIFFMB-SDPNRITHSA-N -SMILES: O=C(OCC(CCO)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CCC(=O)O)CO)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98693 80 -94.97943 260 -96.95872 130 -99.00736 1000 -110.97442 170 - -NAME: 4-({5-[5-hydroxy-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid -PRECURSORMZ: 521.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O8 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OVBBFGXDDIFFMB-SDPNRITHSA-N -SMILES: O=C(OCC(CCO)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CCC(=O)O)CO)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.0175 70 -61.98693 100 -79.95595 60 -94.97943 320 -96.95872 180 -99.00737 1000 -110.97443 220 - -NAME: 4-({5-[5-hydroxy-3-({[(2Z)-2-methylbut-2-enoyl]oxy}methyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl}methoxy)-4-oxobutanoic acid -PRECURSORMZ: 521.3119506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C29H46O8 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OVBBFGXDDIFFMB-SDPNRITHSA-N -SMILES: O=C(OCC(CCO)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CCC(=O)O)CO)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.0175 200 -61.98693 320 -71.01243 50 -79.95595 530 -80.9638 50 -89.04141 60 -94.97944 870 -96.95872 560 -96.9752 70 -99.00741 1000 -110.97444 600 - -NAME: salviaflaside -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Phenolic glycosides -INCHIKEY: DSMWJDJWYGMEBO-PRFRQLEPSA-N -SMILES: O=C(O)C(OC(=O)C=CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 239.9510723 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.99169 50 -94.97947 50 -135.04391 110 -161.02328 1000 -162.0266 80 -179.03401 280 -197.04477 220 -323.07684 310 - -NAME: salviaflaside -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Phenolic glycosides -INCHIKEY: DSMWJDJWYGMEBO-PRFRQLEPSA-N -SMILES: O=C(O)C(OC(=O)C=CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 239.9510723 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.99167 110 -133.0282 50 -135.04384 220 -161.02327 1000 -162.02672 80 -179.03398 270 -197.04466 100 - -NAME: salviaflaside -PRECURSORMZ: 521.1300659179688 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: Phenolic glycosides -INCHIKEY: DSMWJDJWYGMEBO-PRFRQLEPSA-N -SMILES: O=C(O)C(OC(=O)C=CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 239.9510723 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -72.99169 270 -79.95597 60 -94.97945 100 -123.04384 170 -132.02042 150 -133.0282 800 -134.03642 60 -135.04388 940 -136.04723 70 -160.01544 110 -161.02328 1000 -162.02655 90 -179.03401 120 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 535.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O12 -Ontology: Phenolic glycosides -INCHIKEY: OCPITUSJSRGORS-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC3=CC=C(O)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01241 500 -163.07533 1000 -164.07861 100 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 535.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O12 -Ontology: Phenolic glycosides -INCHIKEY: OCPITUSJSRGORS-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC3=CC=C(O)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 690 -134.03601 120 -163.07533 1000 -164.07867 90 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 535.1820678710938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O12 -Ontology: Phenolic glycosides -INCHIKEY: OCPITUSJSRGORS-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC3=CC=C(O)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -106.04106 140 -134.03603 630 -163.07535 450 - -NAME: 3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid -PRECURSORMZ: 403.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O6 -Ontology: Chromones -INCHIKEY: UDVTWMLZUGXNQM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C(OC)C(=C(O)C2=C1OC(C)C(C2=O)C)CC=C(C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -289.14444 80 -315.12384 70 -327.12366 60 -329.17566 320 -330.17896 60 -359.22269 70 -371.18604 1000 -372.18954 230 -403.21231 50 - -NAME: 3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid -PRECURSORMZ: 403.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O6 -Ontology: Chromones -INCHIKEY: UDVTWMLZUGXNQM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C(OC)C(=C(O)C2=C1OC(C)C(C2=O)C)CC=C(C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -229.01366 50 -271.06088 50 -272.06879 80 -273.11307 110 -289.1441 90 -301.14401 90 -315.12372 180 -315.15921 100 -327.12341 120 -329.17538 1000 -330.17886 200 -371.18594 400 -372.18915 100 - -NAME: 3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid -PRECURSORMZ: 403.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O6 -Ontology: Chromones -INCHIKEY: UDVTWMLZUGXNQM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C(OC)C(=C(O)C2=C1OC(C)C(C2=O)C)CC=C(C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -133.06468 200 -175.0392 60 -176.0106 50 -189.01857 150 -190.06274 200 -201.01854 280 -201.0912 50 -203.03406 70 -204.04214 70 -205.12251 160 -217.04991 70 -217.08635 50 -218.05772 260 -219.06526 60 -220.0701 60 -229.01358 270 -229.05002 110 -229.12277 210 -231.06566 210 -233.08139 120 -243.06583 80 -245.08162 670 -245.11775 100 -246.08514 70 -259.09735 400 -271.06091 350 -271.09732 70 -273.11304 680 -273.14926 70 -274.11768 80 -285.11298 90 -299.12863 120 -301.1445 220 -315.15994 330 -327.12347 60 -329.17542 1000 -330.17853 210 - -NAME: 2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]indol-3-yl]acetic acid -PRECURSORMZ: 468.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H27NO11 -Ontology: Indole-3-acetic acid derivatives -INCHIKEY: ISMUGWMKUVABAZ-XRNKWZDJSA-N -SMILES: O=C(O)CC1=CN(C=2C=CC=CC21)C3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01243 240 -71.01244 220 -79.95596 90 -85.02811 70 -89.02301 100 -94.97945 1000 -96.95873 180 -101.02304 170 -110.95675 60 -110.97445 570 -113.02308 90 -130.06496 390 -262.10837 80 - -NAME: 2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]indol-3-yl]acetic acid -PRECURSORMZ: 468.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H27NO11 -Ontology: Indole-3-acetic acid derivatives -INCHIKEY: ISMUGWMKUVABAZ-XRNKWZDJSA-N -SMILES: O=C(O)CC1=CN(C=2C=CC=CC21)C3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01243 290 -71.01244 200 -79.95595 160 -85.02811 90 -89.02302 50 -94.97945 1000 -96.95875 290 -101.02306 100 -110.95671 60 -110.97446 570 -130.06496 420 -213.4903 60 - -NAME: 2-[1-[4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]indol-3-yl]acetic acid -PRECURSORMZ: 468.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H27NO11 -Ontology: Indole-3-acetic acid derivatives -INCHIKEY: ISMUGWMKUVABAZ-XRNKWZDJSA-N -SMILES: O=C(O)CC1=CN(C=2C=CC=CC21)C3OCC(O)C(O)C3OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01243 270 -61.98694 60 -71.01244 140 -79.95596 550 -80.96382 60 -94.97945 1000 -96.95874 330 -110.97447 580 -130.06496 370 - -NAME: 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0?,??.0?,?.0??,??]docosa-3(11),4,9-triene-8,17-dione -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Xanthenes -INCHIKEY: GBKCPBPYMRGRKL-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C5C(OC(=O)CCC5(C)C4C3)(C)C)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 60 -191.03409 1000 -192.03738 100 -206.05763 280 -238.04782 140 -311.12857 80 -351.0506 70 -352.05408 110 -385.1655 210 -399.2171 60 -443.20724 160 - -NAME: 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0?,??.0?,?.0??,??]docosa-3(11),4,9-triene-8,17-dione -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Xanthenes -INCHIKEY: GBKCPBPYMRGRKL-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C5C(OC(=O)CCC5(C)C4C3)(C)C)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.03401 1000 -192.03723 100 - -NAME: 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0?,??.0?,?.0??,??]docosa-3(11),4,9-triene-8,17-dione -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Xanthenes -INCHIKEY: GBKCPBPYMRGRKL-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C5C(OC(=O)CCC5(C)C4C3)(C)C)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.03403 1000 -192.03732 100 - -NAME: methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 349.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O8 -Ontology: Naphthopyranones -INCHIKEY: HILBWEPXZDMOAE-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -99.04379 60 -161.02336 260 -163.00262 80 -173.02348 110 -177.05481 50 -187.03923 270 -189.01849 150 -190.02647 160 -191.03436 130 -200.01077 120 -201.05495 270 -204.04213 260 -205.01347 320 -205.05029 120 -206.02136 1000 -207.02473 100 -211.03941 90 -214.02652 60 -227.03444 70 -229.05008 250 -247.06081 50 -287.05603 160 - -NAME: methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 349.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O8 -Ontology: Naphthopyranones -INCHIKEY: HILBWEPXZDMOAE-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -67.0175 90 -99.04378 80 -159.04411 120 -161.02332 360 -163.00256 80 -173.02348 190 -173.05988 90 -177.05475 80 -183.04433 70 -187.0392 390 -189.01846 440 -190.02661 260 -191.03453 150 -200.01076 200 -201.05498 320 -204.0421 300 -205.01352 310 -205.04987 80 -206.02135 1000 -207.02486 100 -211.03934 160 -214.02643 130 -214.67409 70 -227.03444 100 -229.05011 180 -287.05597 60 - -NAME: methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 349.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O8 -Ontology: Naphthopyranones -INCHIKEY: HILBWEPXZDMOAE-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -67.01754 250 -91.01756 90 -93.03324 110 -117.03326 80 -121.02819 160 -131.04897 120 -132.02046 80 -133.02821 90 -143.049 90 -145.02827 170 -159.0441 340 -161.02333 510 -173.02338 200 -173.05983 170 -175.03909 80 -177.01843 120 -183.04442 120 -187.03923 380 -189.01851 1000 -190.02692 220 -200.0108 210 -201.05502 170 -203.03415 70 -204.04224 120 -205.01364 300 -206.02151 310 -211.03946 170 -214.0264 100 -228.04219 70 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: Coumarans -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03317 80 -71.04882 80 -120.05681 130 -132.05682 110 -139.11162 110 -175.11182 1000 -176.11517 120 -187.11197 360 -219.10197 590 -220.10541 80 -240.15169 60 -295.20657 540 -296.20978 120 -313.21735 370 -314.22058 80 -339.1962 70 -357.207 520 -358.21057 120 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: Coumarans -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03315 90 -71.04883 110 -120.05672 520 -132.05682 300 -164.04689 70 -175.11188 1000 -176.1153 120 -187.11195 260 -219.10207 170 -227.14345 60 -240.1516 110 -295.20621 350 -296.20972 80 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: Coumarans -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03317 110 -71.04883 110 -120.05673 1000 -121.06001 60 -132.05682 500 -152.0468 90 -164.04675 90 -175.11186 270 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: ZVLQJRXSGVAHOI-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -217.12283 100 -259.17014 110 -315.23245 1000 -316.23581 220 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: ZVLQJRXSGVAHOI-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -91.02065 80 -109.06458 140 -189.09117 50 -191.10701 120 -203.1071 380 -203.17975 80 -205.1228 260 -215.10692 60 -215.12988 60 -216.11482 60 -217.12282 1000 -218.12611 140 -229.12291 130 -247.17021 90 -257.15411 60 -259.17017 510 -260.17374 90 -271.17023 90 -315.23264 880 -316.23605 210 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol -PRECURSORMZ: 315.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: ZVLQJRXSGVAHOI-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF020982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -74.98935 70 -107.04884 50 -109.06456 130 -159.04407 120 -160.05208 100 -191.10683 90 -203.10695 350 -205.1227 230 -215.10707 70 -217.12283 1000 -218.1261 140 -229.12294 140 -257.15445 80 -259.16995 70 - -NAME: 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one -PRECURSORMZ: 185.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14O4 -Ontology: Butenolides -INCHIKEY: JAAFNWYGLROOGI-UHFFFAOYSA-N -SMILES: O=C1OC(C=C1CC(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF020998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.05395 240 -123.04391 1000 -123.0803 300 -124.04726 80 -149.05971 60 -167.0703 770 -168.07367 80 - -NAME: 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one -PRECURSORMZ: 185.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14O4 -Ontology: Butenolides -INCHIKEY: JAAFNWYGLROOGI-UHFFFAOYSA-N -SMILES: O=C1OC(C=C1CC(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF020999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -79.05392 560 -81.03321 70 -95.04892 90 -105.06964 80 -107.04885 50 -121.06465 50 -123.04389 1000 -123.08031 500 -124.04723 70 -125.09592 50 -149.05968 60 -167.07034 530 - -NAME: 2-(1-hydroxyethyl)-4-(2-hydroxypropyl)-2H-furan-5-one -PRECURSORMZ: 185.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14O4 -Ontology: Butenolides -INCHIKEY: JAAFNWYGLROOGI-UHFFFAOYSA-N -SMILES: O=C1OC(C=C1CC(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -51.02264 110 -69.03321 150 -79.05395 1000 -79.95597 170 -81.03324 220 -93.0332 190 -95.0489 550 -97.06455 70 -105.06966 110 -107.04892 150 -108.02042 180 -121.0646 150 -123.04393 560 -123.08035 360 -167.07036 140 - -NAME: (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate -PRECURSORMZ: 286.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO5 -Ontology: Pyrrolizidines -INCHIKEY: QWYNXLBAFAPSKQ-UHFFFAOYSA-N -SMILES: O=C(OCC1CCN2(=O)CCCC12)C(O)C(O)(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 60 -147.06509 80 -154.91444 100 -156.9127 60 -157.91345 80 -284.26743 1000 -285.27036 210 - -NAME: (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate -PRECURSORMZ: 286.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO5 -Ontology: Pyrrolizidines -INCHIKEY: QWYNXLBAFAPSKQ-UHFFFAOYSA-N -SMILES: O=C(OCC1CCN2(=O)CCCC12)C(O)C(O)(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 190 -61.98693 70 -75.00732 60 -96.95872 100 -99.92449 160 -117.01801 80 -147.06506 180 -154.91449 340 -156.89381 50 -156.91281 210 -157.9135 260 -199.02565 60 -207.01152 100 -268.94296 60 -284.2674 1000 -285.27051 230 - -NAME: (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate -PRECURSORMZ: 286.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO5 -Ontology: Pyrrolizidines -INCHIKEY: QWYNXLBAFAPSKQ-UHFFFAOYSA-N -SMILES: O=C(OCC1CCN2(=O)CCCC12)C(O)C(O)(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01244 730 -61.98696 370 -72.9917 420 -73.02812 250 -75.00739 230 -79.95596 190 -96.95876 510 -99.92445 830 -115.91943 150 -117.01805 50 -130.96286 80 -139.89088 720 -140.89876 390 -141.88918 430 -142.88997 560 -143.04898 210 -147.06523 170 -154.9144 1000 -156.89369 380 -156.91266 610 -157.91345 760 -158.89194 160 -159.89282 200 -164.98393 60 -166.99957 60 -170.90959 70 -171.88089 140 -173.96164 100 -174.87981 90 -207.01132 180 -214.91359 130 -219.84154 80 -268.94321 280 - -NAME: methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate -PRECURSORMZ: 254.06700134277338 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO6 -Ontology: Hippuric acids and derivatives -INCHIKEY: NQIZIOGKLJAGSU-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=C(O)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -118.02855 60 -120.0442 1000 -121.04752 70 -134.0235 250 -148.03922 910 -149.04253 70 -160.03925 60 -176.03432 60 -178.04991 60 -192.0293 540 -193.03282 50 -204.02954 210 -224.05585 360 -236.05609 330 - -NAME: methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate -PRECURSORMZ: 254.06700134277338 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO6 -Ontology: Hippuric acids and derivatives -INCHIKEY: NQIZIOGKLJAGSU-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=C(O)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -118.0285 110 -120.04414 1000 -121.04747 70 -134.02347 260 -148.03914 440 -160.03932 60 -176.03435 70 -192.02942 180 -204.02945 70 -236.05589 50 - -NAME: methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate -PRECURSORMZ: 254.06700134277338 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO6 -Ontology: Hippuric acids and derivatives -INCHIKEY: NQIZIOGKLJAGSU-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=C(O)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03324 340 -109.0282 80 -118.0285 340 -120.04415 1000 -121.02818 120 -121.04749 70 -134.02347 380 -148.03926 190 -160.03934 60 -176.03427 50 - -NAME: [(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NEIIKBWBBCJSQU-JNTDTDGQSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C -RETENTIONTIME: -CCS: 176.0343684 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01242 520 -61.98695 100 -83.04885 60 -96.95875 320 -97.06451 60 -98.90547 90 -100.90328 610 -102.90072 120 -123.08028 300 -126.90376 120 -165.091 570 -166.09438 50 -199.16949 110 -201.12766 210 -204.08783 120 -228.04019 250 -243.13864 130 -261.18585 180 -285.97437 110 -286.97177 70 -288.97302 50 -304.96408 60 -305.13931 90 -305.17572 50 -307.19473 1000 - -NAME: [(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NEIIKBWBBCJSQU-JNTDTDGQSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C -RETENTIONTIME: -CCS: 176.0343684 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01242 560 -61.98695 140 -79.95595 120 -83.04886 100 -96.95875 1000 -97.06451 80 -98.90547 120 -100.90327 780 -102.9007 170 -123.08028 670 -124.08356 50 -126.90378 260 -165.09102 420 -191.10684 110 -199.16954 100 -201.12766 190 -204.08781 160 -243.13866 60 -261.1857 70 -285.97449 90 -286.97195 60 -307.19467 520 - -NAME: [(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate -PRECURSORMZ: 305.1394348144531 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NEIIKBWBBCJSQU-JNTDTDGQSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C -RETENTIONTIME: -CCS: 176.0343684 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 290 -61.98695 90 -79.95596 180 -96.95875 1000 -98.90549 50 -100.90325 370 -102.90067 80 -121.06461 120 -123.08028 500 -126.90379 220 -191.10681 130 -269.94281 50 - -NAME: 9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.0?,?.0?,?]tetradeca-1,7,9-trien-11-one -PRECURSORMZ: 335.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: NGRRXMZEVSBATO-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC)C=C3OC4C(C3=C2OC(C=5C=CC=CC5)C1)C4(C)C -RETENTIONTIME: -CCS: 195.5984876 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01245 110 -61.98697 70 -89.02309 120 -96.95878 190 -131.049 50 -136.9868 70 -163.07545 90 -166.9976 210 -172.05217 50 -187.07573 70 -214.96501 170 -216.04227 130 -218.05785 50 -227.20111 100 -229.05019 160 -229.08649 130 -231.06586 360 -233.08159 80 -255.23274 580 -267.0661 80 -279.06595 80 -292.11029 90 -293.11807 310 -294.12183 60 -295.13422 70 -319.09735 70 -320.10474 110 -335.12869 1000 -335.22452 50 -336.13211 230 -337.14484 470 -337.18384 230 -337.20547 450 - -NAME: 9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.0?,?.0?,?]tetradeca-1,7,9-trien-11-one -PRECURSORMZ: 335.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: NGRRXMZEVSBATO-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC)C=C3OC4C(C3=C2OC(C=5C=CC=CC5)C1)C4(C)C -RETENTIONTIME: -CCS: 195.5984876 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -59.01246 250 -61.98697 170 -65.00191 130 -68.9968 90 -79.95598 130 -89.02303 230 -96.95878 1000 -103.05402 90 -107.04897 100 -120.95881 90 -123.0075 90 -131.049 300 -133.06467 80 -136.9868 430 -144.05688 50 -157.06482 110 -159.04402 230 -160.0519 70 -163.00256 110 -163.07545 450 -165.09106 90 -166.9976 640 -171.04413 130 -172.05225 160 -175.00266 50 -185.06003 100 -187.0757 190 -188.04715 170 -190.06267 120 -199.03935 130 -201.01863 70 -213.05521 270 -214.06232 70 -214.76311 110 -214.96506 110 -216.04231 300 -218.05798 100 -227.20117 200 -229.05038 260 -229.08647 100 -231.06598 380 -233.0818 120 -235.07611 80 -250.09981 360 -252.11528 60 -254.85597 60 -255.23273 800 -261.09207 90 -267.06622 270 -275.10754 80 -278.0943 120 -279.06619 280 -291.10248 60 -292.1105 160 -293.11823 370 -294.12201 50 -295.13391 110 -305.08197 100 -319.09747 210 -320.1033 70 -335.12903 270 -336.1322 50 -337.14566 170 -337.18408 470 -337.20544 570 - -NAME: 9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.0?,?.0?,?]tetradeca-1,7,9-trien-11-one -PRECURSORMZ: 335.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: NGRRXMZEVSBATO-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC)C=C3OC4C(C3=C2OC(C=5C=CC=CC5)C1)C4(C)C -RETENTIONTIME: -CCS: 195.5984876 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01246 160 -61.98696 120 -65.00188 460 -68.99683 120 -79.05393 70 -79.95599 280 -89.02311 90 -93.03325 70 -95.01252 160 -96.95877 1000 -103.05403 240 -107.04897 130 -123.00751 230 -127.05408 70 -131.04898 250 -133.06471 70 -136.98683 210 -143.04906 60 -145.02834 60 -155.04916 50 -157.06485 70 -159.0441 530 -163.00269 140 -163.07538 120 -166.99757 180 -171.04434 150 -172.05214 70 -175.00279 110 -183.01129 100 -199.03923 60 -213.05504 290 -225.0554 50 -235.07599 180 -249.09175 110 -250.0992 70 -337.18445 60 - -NAME: 2-hydroxyacetanilide -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Acetanilides -INCHIKEY: ADVGKWPZRIDURE-UHFFFAOYSA-N -SMILES: OC=1C=CC=CC1N=C(O)C -RETENTIONTIME: -CCS: 132.6900896 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.04413 1000 -109.04752 80 -150.05489 50 - -NAME: 2-hydroxyacetanilide -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Acetanilides -INCHIKEY: ADVGKWPZRIDURE-UHFFFAOYSA-N -SMILES: OC=1C=CC=CC1N=C(O)C -RETENTIONTIME: -CCS: 132.6900896 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.04417 1000 -109.04748 80 - -NAME: 2-hydroxyacetanilide -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Acetanilides -INCHIKEY: ADVGKWPZRIDURE-UHFFFAOYSA-N -SMILES: OC=1C=CC=CC1N=C(O)C -RETENTIONTIME: -CCS: 132.6900896 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.04418 1000 -109.04749 80 - -NAME: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one -PRECURSORMZ: 155.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O3 -Ontology: 1,2-diols -INCHIKEY: LFRFNLMDZHTVHB-UHFFFAOYSA-N -SMILES: O=C1C=C(CCC)C(O)C1O -RETENTIONTIME: -CCS: 136.7548179 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -84.02027 160 -85.02812 80 -99.08017 190 -109.02821 280 -109.06457 210 -111.08022 60 -112.01529 280 -127.07513 1000 -128.07843 70 -153.0182 200 -154.02147 50 -155.07021 250 - -NAME: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one -PRECURSORMZ: 155.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O3 -Ontology: 1,2-diols -INCHIKEY: LFRFNLMDZHTVHB-UHFFFAOYSA-N -SMILES: O=C1C=C(CCC)C(O)C1O -RETENTIONTIME: -CCS: 136.7548179 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -83.04884 70 -84.02028 520 -85.02812 180 -97.06451 110 -99.08018 350 -109.02817 730 -109.06458 260 -110.03156 130 -111.08023 60 -112.01528 600 -127.07516 1000 -128.07845 70 -153.01814 180 -155.07024 110 - -NAME: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one -PRECURSORMZ: 155.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12O3 -Ontology: 1,2-diols -INCHIKEY: LFRFNLMDZHTVHB-UHFFFAOYSA-N -SMILES: O=C1C=C(CCC)C(O)C1O -RETENTIONTIME: -CCS: 136.7548179 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01751 60 -57.03317 60 -69.03319 80 -71.04882 60 -81.0332 70 -83.04886 60 -84.02029 650 -85.02811 160 -97.06451 140 -99.08018 180 -108.02039 260 -109.02813 1000 -109.06459 90 -110.03155 200 -112.01526 410 -127.0752 210 - -NAME: 4-oxo-5-phenylpentanoic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Medium-chain keto acids and derivatives -INCHIKEY: LTNSOYZGFPWHOF-UHFFFAOYSA-N -SMILES: O=C(O)CCC(=O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 152.7546757 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01751 70 -91.05394 440 -99.00743 330 -147.08035 1000 -148.08342 100 -173.0598 100 -191.07057 340 - -NAME: 4-oxo-5-phenylpentanoic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Medium-chain keto acids and derivatives -INCHIKEY: LTNSOYZGFPWHOF-UHFFFAOYSA-N -SMILES: O=C(O)CCC(=O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 152.7546757 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01751 90 -91.05393 620 -99.00741 200 -147.08035 1000 -148.0834 100 -173.0598 70 -191.07054 80 - -NAME: 4-oxo-5-phenylpentanoic acid -PRECURSORMZ: 191.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O3 -Ontology: Medium-chain keto acids and derivatives -INCHIKEY: LTNSOYZGFPWHOF-UHFFFAOYSA-N -SMILES: O=C(O)CCC(=O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 152.7546757 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01751 180 -91.05396 1000 -92.05735 70 -99.00745 110 -129.06973 110 -147.08037 710 -148.0835 70 - -NAME: Thymol -PRECURSORMZ: 149.0971832275391 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O -Ontology: Aromatic monoterpenoids -INCHIKEY: MGSRCZKZVOBKFT-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1C(C)C)C -RETENTIONTIME: -CCS: 132.8853789 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.04417 190 -149.00839 1000 -150.00716 90 - -NAME: Thymol -PRECURSORMZ: 149.0971832275391 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O -Ontology: Aromatic monoterpenoids -INCHIKEY: MGSRCZKZVOBKFT-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1C(C)C)C -RETENTIONTIME: -CCS: 132.8853789 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -74.98938 160 -92.99996 80 -108.04414 240 -149.00839 1000 -150.00714 80 -150.98767 60 - -NAME: Thymol -PRECURSORMZ: 149.0971832275391 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O -Ontology: Aromatic monoterpenoids -INCHIKEY: MGSRCZKZVOBKFT-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1C(C)C)C -RETENTIONTIME: -CCS: 132.8853789 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.96586 50 -74.98936 1000 -79.95595 120 -93.00001 510 -108.04417 480 -149.00836 870 -150.0078 70 -150.98766 140 -152.96683 110 - -NAME: (1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: GVUHIWDAWNDBKR-RLLAQXBXSA-N -SMILES: O=C1C(=CCCC(=C)C2CC(C)(C)C2C1)CO -RETENTIONTIME: -CCS: 156.6095431 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 1000 -89.02306 70 -207.95171 60 -233.15446 200 - -NAME: (1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: GVUHIWDAWNDBKR-RLLAQXBXSA-N -SMILES: O=C1C(=CCCC(=C)C2CC(C)(C)C2C1)CO -RETENTIONTIME: -CCS: 156.6095431 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 1000 -89.02306 60 -233.15443 200 - -NAME: (1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one -PRECURSORMZ: 233.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: GVUHIWDAWNDBKR-RLLAQXBXSA-N -SMILES: O=C1C(=CCCC(=C)C2CC(C)(C)C2C1)CO -RETENTIONTIME: -CCS: 156.6095431 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 1000 -214.91367 60 -233.1543 80 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Catechols -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 100 -109.02824 50 -121.02824 60 -137.05962 640 -138.06291 50 -181.04971 1000 -182.05309 90 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Catechols -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 410 -109.02823 180 -109.06461 130 -119.04898 120 -121.02821 200 -135.04395 120 -137.05959 1000 -138.06291 80 -181.04973 590 -182.05312 50 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: Catechols -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 1000 -93.03325 110 -95.0489 60 -109.02821 460 -109.06464 220 -119.04905 250 -121.02826 580 -122.03605 140 -135.04398 460 -137.05965 480 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: Furopyrans -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -57.03314 120 -59.0124 70 -83.01241 190 -83.04881 60 -85.02807 100 -89.02299 50 -101.02297 110 -112.01519 550 -121.0645 50 -135.08018 140 -137.05954 90 -138.03102 120 -139.03885 70 -139.07521 50 -147.08029 90 -151.03882 240 -161.09604 80 -163.07529 290 -165.09087 80 -173.09612 60 -179.07028 80 -180.04175 120 -189.05466 90 -189.09105 80 -189.12747 110 -201.12759 140 -207.06535 1000 -208.06873 100 -227.10715 60 -241.12282 70 -251.14357 80 -253.15944 110 -265.15948 160 -267.13885 90 -279.13852 100 -281.15448 190 -291.17505 90 -293.15433 110 -293.19089 200 -295.13333 70 -295.1698 90 -304.14627 140 -307.13412 80 -307.16974 190 -309.14981 110 -309.18542 160 -319.16971 450 -320.17316 100 -321.14905 80 -322.15649 130 -323.16321 60 -325.14578 80 -325.18024 290 -326.18347 70 -335.16495 70 -337.18069 630 -338.18405 150 -355.19125 60 -363.16022 60 -369.17032 190 -381.17007 200 -399.18051 230 -400.18445 60 -443.17044 280 -444.17404 80 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: Furopyrans -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 71 -55.01748 60 -57.03316 310 -59.0124 120 -73.02804 70 -83.01242 480 -83.04887 190 -85.02805 240 -97.06454 50 -101.02303 130 -109.06449 70 -112.01521 430 -119.08537 60 -121.06456 260 -123.04381 60 -135.08025 480 -137.05952 330 -138.03094 660 -139.03891 150 -139.07527 70 -147.08025 290 -151.0388 1000 -161.05969 70 -161.09605 360 -163.0753 760 -165.05447 70 -165.09102 140 -173.09604 200 -179.07027 200 -180.04185 120 -185.09625 100 -187.1118 60 -189.05484 140 -189.09111 170 -189.12759 330 -191.10683 60 -199.11201 130 -201.12769 330 -207.06558 780 -213.62479 430 -225.12767 50 -227.10695 70 -239.14386 90 -251.14365 260 -253.15932 340 -263.14401 150 -265.12314 80 -265.15927 360 -267.13861 120 -277.12271 60 -277.15973 100 -279.13821 270 -281.15454 310 -291.17529 190 -293.15451 250 -293.19116 120 -295.13351 90 -295.17007 90 -303.13882 60 -304.1463 260 -307.13364 310 -307.16968 210 -309.14914 120 -309.18594 140 -319.16995 440 -320.1734 60 -321.14899 340 -322.1557 150 -323.16452 80 -325.18063 170 -335.16498 210 -337.18066 480 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: Furopyrans -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -55.01749 200 -57.03315 260 -59.0124 90 -69.03316 110 -73.02805 100 -81.03314 50 -83.01238 240 -83.04876 130 -85.02811 100 -95.0487 50 -107.0489 60 -109.06454 100 -121.06453 210 -123.04369 80 -135.08017 260 -137.05948 170 -138.03093 690 -145.06474 80 -147.08028 160 -151.03877 1000 -161.05974 50 -161.09599 330 -163.0751 150 -173.09605 120 -219.8602 120 -237.12794 70 -249.1279 120 -251.14345 140 -265.12262 60 -277.12302 270 -279.13809 70 -289.12265 70 - -NAME: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Anisoles -INCHIKEY: IOZVKDXPBWBUKY-LQIBPGRFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C=CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95876 450 -293.1792 1000 -294.13818 140 -294.1825 150 - -NAME: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Anisoles -INCHIKEY: IOZVKDXPBWBUKY-LQIBPGRFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C=CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95876 1000 -293.17923 340 -294.18259 50 - -NAME: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Anisoles -INCHIKEY: IOZVKDXPBWBUKY-LQIBPGRFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C=CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -79.95599 90 -96.95876 1000 - -NAME: Meglutol -PRECURSORMZ: 161.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O5 -Ontology: Hydroxy fatty acids -INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)O -RETENTIONTIME: -CCS: 131.1767073 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03318 800 -59.01245 180 -99.04386 1000 -100.04716 50 -101.02313 290 -161.04446 270 - -NAME: Meglutol -PRECURSORMZ: 161.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O5 -Ontology: Hydroxy fatty acids -INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)O -RETENTIONTIME: -CCS: 131.1767073 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03318 1000 -59.01245 250 -99.04382 770 -101.02308 250 -161.04449 70 - -NAME: Meglutol -PRECURSORMZ: 161.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O5 -Ontology: Hydroxy fatty acids -INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)O -RETENTIONTIME: -CCS: 131.1767073 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.03318 1000 -59.01245 220 -99.04384 230 -101.02311 80 - -NAME: (-)-Camphanic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Delta valerolactones -INCHIKEY: KPWKPGFLZGMMFX-UHFFFAOYSA-N -SMILES: O=C(O)C12OC(=O)C(C)(CC1)C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -153.09093 1000 -154.09428 100 -197.08121 730 -198.08458 80 - -NAME: (-)-Camphanic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Delta valerolactones -INCHIKEY: KPWKPGFLZGMMFX-UHFFFAOYSA-N -SMILES: O=C(O)C12OC(=O)C(C)(CC1)C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -153.09105 1000 -154.09442 90 -197.0811 300 - -NAME: (-)-Camphanic acid -PRECURSORMZ: 197.0819244384766 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14O4 -Ontology: Delta valerolactones -INCHIKEY: KPWKPGFLZGMMFX-UHFFFAOYSA-N -SMILES: O=C(O)C12OC(=O)C(C)(CC1)C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -111.08022 80 -153.09105 1000 -154.09436 70 -197.08119 90 - -NAME: terrein -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: 1,2-diols -INCHIKEY: MHOOPNKRBMHHEC-HZIBQTDNSA-N -SMILES: O=C1C=C(C=CC)C(O)C1O -RETENTIONTIME: -CCS: 138.429546 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -69.03317 110 -84.02029 110 -85.02814 90 -91.054 70 -95.04889 240 -97.0282 160 -97.06458 610 -107.04895 300 -109.02822 80 -109.06458 180 -110.03598 60 -111.04386 50 -112.0153 990 -113.01862 50 -123.0439 80 -124.01532 410 -125.05952 950 -126.06277 70 -135.0439 1000 -136.04713 80 -153.05463 960 -154.05782 80 - -NAME: terrein -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: 1,2-diols -INCHIKEY: MHOOPNKRBMHHEC-HZIBQTDNSA-N -SMILES: O=C1C=C(C=CC)C(O)C1O -RETENTIONTIME: -CCS: 138.429546 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -69.03319 170 -71.01247 50 -81.0332 60 -84.02029 170 -85.02813 70 -91.05398 60 -95.01251 50 -95.04889 290 -97.02818 130 -97.06454 650 -107.04894 330 -109.02823 80 -109.06461 80 -110.03602 90 -112.01532 760 -123.0439 70 -124.01531 330 -125.05955 630 -135.04391 1000 -136.01538 50 -136.0472 80 -153.0546 390 - -NAME: terrein -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: 1,2-diols -INCHIKEY: MHOOPNKRBMHHEC-HZIBQTDNSA-N -SMILES: O=C1C=C(C=CC)C(O)C1O -RETENTIONTIME: -CCS: 138.429546 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -55.01751 70 -67.01755 70 -69.0332 280 -71.01243 60 -81.03322 80 -84.02032 160 -93.03326 70 -95.01252 60 -95.0489 360 -97.02815 70 -97.06452 440 -107.0489 390 -108.02041 80 -109.02816 80 -110.03606 100 -112.01529 270 -123.04388 50 -124.01535 150 -125.05958 210 -135.04398 1000 -136.04726 80 -153.0546 70 - -NAME: JACAGLABROSIDE B -PRECURSORMZ: 597.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O13 -Ontology: Saccharolipids -INCHIKEY: AIFVFVGRWAMEBM-GSQIWVKLSA-N -SMILES: O=C1C=CC(O)(C=C1)CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)CC=4C=CC=CC4)C(O)C2O -RETENTIONTIME: -CCS: 243.1673774 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01241 70 -91.05389 60 -108.02034 750 -113.02306 60 -121.02818 70 -123.04384 720 -149.02315 1000 -150.02654 70 -159.04395 120 -167.03384 230 - -NAME: JACAGLABROSIDE B -PRECURSORMZ: 597.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O13 -Ontology: Saccharolipids -INCHIKEY: AIFVFVGRWAMEBM-GSQIWVKLSA-N -SMILES: O=C1C=CC(O)(C=C1)CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)CC=4C=CC=CC4)C(O)C2O -RETENTIONTIME: -CCS: 243.1673774 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0124 80 -91.05389 60 -95.04884 70 -108.02032 1000 -109.02363 50 -121.02815 130 -123.04382 500 -149.02315 800 -150.02658 60 -159.0439 80 -212.81268 50 - -NAME: JACAGLABROSIDE B -PRECURSORMZ: 597.161376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O13 -Ontology: Saccharolipids -INCHIKEY: AIFVFVGRWAMEBM-GSQIWVKLSA-N -SMILES: O=C1C=CC(O)(C=C1)CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)CC=4C=CC=CC4)C(O)C2O -RETENTIONTIME: -CCS: 243.1673774 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 70 -95.04886 170 -108.02033 1000 -121.02818 170 -123.04382 170 -149.02316 260 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: Diterpenoids -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -288.13666 430 -289.1402 80 -303.16003 1000 -304.16367 60 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: Diterpenoids -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -288.13654 1000 -289.14001 180 -303.16 420 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: Diterpenoids -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -189.09129 70 -245.11795 220 -260.1416 180 -273.11337 550 -274.11682 90 -288.13654 1000 -289.13995 180 - -NAME: 5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: VUHCEJPYCQSKEW-UUILKARUSA-N -SMILES: O=C(O)CC(CC=C1C(=O)C(C)CC(C)C1)CC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -58.02837 150 -59.0124 70 -69.03315 630 -95.01244 70 -96.95869 90 -98.05974 180 -110.0234 810 -125.09586 360 -151.11157 270 -154.04968 1000 -155.0529 70 -177.12735 170 -193.12238 110 -194.12582 50 -279.16309 130 -280.15427 80 -281.24823 200 - -NAME: 5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: VUHCEJPYCQSKEW-UUILKARUSA-N -SMILES: O=C(O)CC(CC=C1C(=O)C(C)CC(C)C1)CC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -58.02838 230 -59.01239 100 -69.03315 1000 -78.96671 50 -84.04406 60 -85.02807 60 -95.01245 130 -96.95869 240 -98.05973 120 -110.02339 960 -112.03905 60 -123.0802 100 -125.09586 510 -151.11156 370 -154.04968 510 -177.1273 230 -193.12234 110 -194.12589 50 -279.16318 60 -281.24817 70 - -NAME: 5-amino-3-[(2E)-2-(3,5-dimethyl-2-oxocyclohexylidene)ethyl]-5-oxopentanoic acid -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: VUHCEJPYCQSKEW-UUILKARUSA-N -SMILES: O=C(O)CC(CC=C1C(=O)C(C)CC(C)C1)CC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.02839 180 -59.01239 70 -66.03347 160 -69.03315 1000 -79.95591 90 -95.01246 140 -96.95869 300 -110.02339 660 -123.08022 280 -125.09586 300 -151.11157 220 -154.04968 70 -177.12735 110 - -NAME: Grayanotoxin I -PRECURSORMZ: 411.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O7 -Ontology: Leucothol and grayanotoxane diterpenoids -INCHIKEY: NXCYBYJXCJWMRY-VGBBEZPXSA-N -SMILES: O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C -RETENTIONTIME: -CCS: 200.651302 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -297.1857 70 -315.19662 60 -333.20724 70 -351.21747 280 -352.22116 60 -369.22809 1000 -370.2316 210 -411.23865 100 - -NAME: Grayanotoxin I -PRECURSORMZ: 411.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O7 -Ontology: Leucothol and grayanotoxane diterpenoids -INCHIKEY: NXCYBYJXCJWMRY-VGBBEZPXSA-N -SMILES: O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C -RETENTIONTIME: -CCS: 200.651302 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03318 170 -59.01247 140 -101.05947 70 -149.09604 370 -213.69095 50 -257.15442 190 -259.17038 70 -279.1752 350 -280.17838 70 -297.1857 480 -298.18921 100 -315.19659 380 -316.19983 70 -333.20712 230 -351.21747 700 -352.22076 140 -369.22815 1000 -370.23169 210 - -NAME: Grayanotoxin I -PRECURSORMZ: 411.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36O7 -Ontology: Leucothol and grayanotoxane diterpenoids -INCHIKEY: NXCYBYJXCJWMRY-VGBBEZPXSA-N -SMILES: O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C -RETENTIONTIME: -CCS: 200.651302 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -57.03318 910 -59.01247 410 -69.03323 110 -71.04886 70 -83.0489 200 -85.06451 70 -101.05951 340 -109.06461 110 -113.05953 60 -135.08035 60 -147.08028 70 -149.09607 1000 -150.09937 90 -199.14856 180 -201.12781 80 -217.15933 160 -239.14383 80 -241.15941 130 -253.15953 100 -257.15451 190 -259.1701 90 -279.17535 380 -280.17889 60 -297.18594 350 -315.19641 150 - -NAME: 3-Deoxycaryoptinol -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Furofurans -INCHIKEY: CNIWQELMLPUFOS-NVSXQWMQSA-N -SMILES: O=C(OCC12C(OC(=O)C)CC(C)C(C)(C3OC4OC=CC4C3)C2CCCC51OC5)C -RETENTIONTIME: -CCS: 204.4209631 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01239 1000 -61.9869 700 -74.02331 60 -89.02297 350 -92.92664 170 -93.91112 50 -94.92361 50 -96.9587 120 -99.92436 110 -104.0339 100 -108.89831 60 -115.91934 190 -116.92717 60 -119.94562 80 -124.89335 70 -128.03401 850 -130.94286 70 -144.95805 60 -160.95305 110 -162.83788 230 -164.83495 80 -171.94582 70 -174.93289 50 -174.96883 130 -255.23267 530 -256.23608 170 -257.98322 80 -269.24844 80 -282.99487 70 -283.26404 90 -283.99493 60 -284.97421 560 -285.97397 130 -286.97052 60 -416.98026 50 -431.22641 50 - -NAME: 3-Deoxycaryoptinol -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Furofurans -INCHIKEY: CNIWQELMLPUFOS-NVSXQWMQSA-N -SMILES: O=C(OCC12C(OC(=O)C)CC(C)C(C)(C3OC4OC=CC4C3)C2CCCC51OC5)C -RETENTIONTIME: -CCS: 204.4209631 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01239 1000 -61.9869 720 -74.02332 70 -89.02299 370 -90.9321 60 -92.92669 130 -93.91114 50 -96.95869 190 -99.92439 180 -100.93222 70 -104.03391 120 -108.89833 70 -115.91939 290 -116.9272 60 -124.8933 90 -128.03398 800 -144.95805 130 -160.95311 60 -162.83784 190 -164.8349 70 -171.94579 60 -174.96881 60 -255.23257 310 -256.23596 90 -268.94281 110 -269.24823 70 -282.99484 70 -283.26392 70 -283.99487 60 -284.97406 560 -285.97406 120 -286.97064 60 - -NAME: 3-Deoxycaryoptinol -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Furofurans -INCHIKEY: CNIWQELMLPUFOS-NVSXQWMQSA-N -SMILES: O=C(OCC12C(OC(=O)C)CC(C)C(C)(C3OC4OC=CC4C3)C2CCCC51OC5)C -RETENTIONTIME: -CCS: 204.4209631 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01239 1000 -61.9869 880 -74.02333 90 -79.95593 120 -87.00733 70 -89.02299 290 -90.93212 60 -92.92679 90 -92.99995 60 -96.95869 330 -99.92437 380 -100.93227 70 -103.91885 50 -104.03389 80 -108.89831 80 -115.91936 380 -116.92715 70 -120.89843 60 -124.8934 100 -128.03403 390 -144.95805 120 -162.83791 130 -183.01105 60 -184.00075 50 -266.96356 80 -268.94287 410 -269.94272 90 -284.97418 120 -289.05389 80 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate -PRECURSORMZ: 649.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: OFUTZNNUWRTXHO-RQGSMOOYSA-N -SMILES: O=C(OC1C(=O)C(C=CC(C(=O)C2(OC(=O)C)CC(OC(=O)C)(C)C(OC(=O)C)C2C(OC(=O)C)C(=C)C1OC(=O)C)C)(C)C)C -RETENTIONTIME: -CCS: 256.3063342 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0124 1000 -61.9869 540 -94.97939 180 -115.9194 80 -121.02816 790 -154.94626 80 -283.26392 110 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate -PRECURSORMZ: 649.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: OFUTZNNUWRTXHO-RQGSMOOYSA-N -SMILES: O=C(OC1C(=O)C(C=CC(C(=O)C2(OC(=O)C)CC(OC(=O)C)(C)C(OC(=O)C)C2C(OC(=O)C)C(=C)C1OC(=O)C)C)(C)C)C -RETENTIONTIME: -CCS: 256.3063342 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 74 -50.87305 70 -53.34124 70 -53.37785 70 -53.68697 80 -53.8394 70 -55.52183 50 -55.63186 60 -56.00169 70 -56.24776 70 -57.31947 70 -58.14717 70 -59.01241 1000 -59.36972 60 -61.98692 490 -63.10234 60 -63.4029 80 -67.26718 90 -67.51828 70 -67.73522 50 -68.93983 70 -69.77621 50 -72.58077 60 -76.49488 70 -76.83118 70 -77.43819 70 -77.93122 70 -81.07162 50 -83.36195 80 -86.44077 60 -87.29245 80 -88.28612 70 -92.72212 80 -95.96153 60 -99.12053 90 -99.67197 60 -107.17933 70 -109.80791 70 -115.91954 60 -116.08138 60 -119.8022 90 -120.67712 50 -121.02818 330 -128.41302 70 -133.30858 70 -136.00089 90 -136.01807 70 -151.65913 60 -155.23264 80 -158.06522 80 -159.16351 90 -170.22488 60 -172.18109 60 -186.28383 50 -189.40663 50 -192.73466 80 -219.89926 80 -237.97624 50 -241.86465 70 -243.10205 90 -251.47774 70 -253.61725 70 -261.6217 70 -266.60046 50 -275.75223 60 -283.26401 70 -285.14319 100 -315.9588 50 -336.00974 70 -339.73367 70 -373.09671 80 -380.11761 60 -445.47458 50 -451.18109 70 -507.64441 60 - -NAME: [(1R,2R,3aR,5R,6E,10R,11S,13R,13aS)-1,2,3a,10,11-pentaacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-13-yl] acetate -PRECURSORMZ: 649.2501831054688 -PRECURSORTYPE: [M-H]- -FORMULA: C32H42O14 -Ontology: Jatrophane and cyclojatrophane diterpenoids -INCHIKEY: OFUTZNNUWRTXHO-RQGSMOOYSA-N -SMILES: O=C(OC1C(=O)C(C=CC(C(=O)C2(OC(=O)C)CC(OC(=O)C)(C)C(OC(=O)C)C2C(OC(=O)C)C(=C)C1OC(=O)C)C)(C)C)C -RETENTIONTIME: -CCS: 256.3063342 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 82 -50.24465 70 -50.49337 70 -51.22872 70 -55.46383 70 -56.2473 60 -56.75587 60 -57.12506 70 -58.77037 60 -59.01241 1000 -60.13762 50 -61.27219 70 -61.4347 70 -61.91267 60 -61.98693 580 -62.10118 50 -63.52188 80 -69.07565 70 -71.3728 70 -76.14484 60 -76.64546 70 -76.68554 80 -79.15645 60 -79.16107 80 -81.74914 60 -87.54092 70 -88.07753 70 -92.40033 60 -93.88042 50 -95.54301 70 -99.76219 60 -99.92451 80 -104.81921 70 -109.4445 50 -115.10233 70 -115.91936 80 -118.95898 70 -121.05087 70 -125.85782 50 -138.481 80 -140.84528 60 -141.38602 70 -146.33681 80 -152.11064 50 -152.45422 70 -159.7471 70 -161.30809 70 -165.82704 60 -170.15669 70 -180.13962 70 -181.38972 80 -211.36731 80 -219.57828 580 -219.58798 260 -219.60153 70 -224.54591 50 -225.10812 70 -227.99614 60 -244.7513 50 -244.96391 70 -249.15242 60 -251.22318 80 -257.20929 60 -272.38162 50 -278.61172 80 -292.28851 60 -295.5556 80 -304.20193 50 -309.151 70 -312.90887 50 -381.69281 90 -409.03644 70 -423.55823 50 -438.54755 70 -440.92569 60 -477.68951 50 -494.71646 50 -520.80902 120 -545.14563 60 -586.27197 70 -591.31396 60 -617.479 70 -619.73431 70 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.86865234375 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: Oligopeptides -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -129.06558 50 -196.10823 200 -214.11899 140 -325.15128 70 -348.19211 1000 -349.19543 110 -674.35107 270 -675.35443 60 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.86865234375 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: Oligopeptides -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -127.04993 70 -129.0656 80 -178.09755 60 -196.10818 1000 -197.09227 60 -214.11894 310 -348.19217 400 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.86865234375 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: Oligopeptides -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -111.05496 190 -127.04993 160 -129.06558 110 -139.08633 100 -178.09755 320 -181.08469 60 -194.09258 50 -196.10822 1000 -197.11186 50 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3968505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: Fumonisins -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03313 120 -113.023 110 -157.01297 1000 -158.01631 50 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3968505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: Fumonisins -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03313 590 -71.01237 90 -113.02299 340 -157.01297 1000 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3968505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: Fumonisins -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03313 1000 -71.01237 190 -87.04371 70 -113.02299 150 -157.013 120 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IEBFEMIXXHIISM-RJSCAXEBSA-N -SMILES: OCC1OC(OCC2OC(OCC=CC=3C=CC=CC3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 212.093375 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01238 730 -71.0124 1000 -73.02805 230 -83.01239 70 -85.02806 260 -89.02296 330 -97.02805 70 -99.00735 70 -101.02298 370 -113.02299 320 -125.02307 190 -131.03365 50 -133.06454 60 -143.03371 60 -161.04436 120 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IEBFEMIXXHIISM-RJSCAXEBSA-N -SMILES: OCC1OC(OCC2OC(OCC=CC=3C=CC=CC3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 212.093375 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -55.01747 60 -59.01238 810 -69.03314 50 -71.01239 1000 -73.02805 250 -83.01239 110 -85.02806 380 -89.02295 140 -95.01245 60 -97.02807 70 -99.00732 80 -101.02297 280 -113.02299 210 -125.02308 140 -133.06454 80 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 427.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: IEBFEMIXXHIISM-RJSCAXEBSA-N -SMILES: OCC1OC(OCC2OC(OCC=CC=3C=CC=CC3)C(O)C(O)C2O)C(O)C1O -RETENTIONTIME: -CCS: 212.093375 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01747 180 -57.03312 110 -59.01238 1000 -61.98692 80 -69.03314 100 -71.0124 990 -73.02805 220 -83.01237 120 -85.02807 400 -95.01244 60 -97.02805 90 -99.00739 90 -101.023 130 -115.05395 60 -125.02305 70 -131.0489 130 -133.06461 50 - -NAME: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Furanochromones -INCHIKEY: LJSWMDKKEBOERP-LBPRGKRZSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C -RETENTIONTIME: -CCS: 168.2887994 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -203.03407 180 -217.04979 290 -275.09204 1000 -276.09534 160 - -NAME: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Furanochromones -INCHIKEY: LJSWMDKKEBOERP-LBPRGKRZSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C -RETENTIONTIME: -CCS: 168.2887994 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -173.05966 110 -175.03888 70 -177.01819 60 -203.03401 710 -204.03708 70 -205.0497 60 -217.04976 1000 -218.05319 120 -235.06047 180 -257.0816 180 -275.09213 940 -276.09558 150 - -NAME: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 275.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: Furanochromones -INCHIKEY: LJSWMDKKEBOERP-LBPRGKRZSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C -RETENTIONTIME: -CCS: 168.2887994 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -61.9869 60 -65.00182 190 -67.01747 90 -79.95591 100 -81.03316 60 -83.01239 100 -89.03819 200 -91.01752 130 -107.04882 70 -109.02809 220 -117.03324 60 -129.06963 190 -130.04114 60 -131.0489 220 -133.02815 310 -135.00752 70 -143.89767 80 -144.89642 80 -145.06467 70 -146.89719 60 -147.04385 140 -149.02313 120 -149.05952 80 -158.03609 60 -159.04407 80 -159.89268 130 -160.89149 130 -161.02321 400 -161.89276 70 -162.89224 120 -163.00244 610 -172.05193 60 -173.05972 400 -175.03885 400 -177.01819 480 -193.04974 50 -203.03403 940 -204.03741 100 -215.03416 140 -217.04979 1000 -218.05333 120 -235.06068 380 -239.07086 100 -257.08145 190 -275.09259 110 - -NAME: 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one -PRECURSORMZ: 275.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: FTTQBBNJVTYJPS-AATRIKPKSA-N -SMILES: O=C(C)C(C)C(O)C(C1=CC=C(C=C1C=CCO)C)C -RETENTIONTIME: -CCS: 182.7591567 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01238 140 -61.98689 170 -71.04878 90 -73.02805 240 -79.95592 460 -80.96375 70 -87.0073 70 -89.02295 140 -99.92435 120 -104.03387 70 -115.91929 110 -127.04991 70 -130.94287 80 -139.89082 50 -143.89769 440 -144.8965 440 -145.89784 240 -146.89726 420 -159.89265 260 -160.89151 250 -161.06139 100 -161.89285 130 -162.06476 100 -162.89221 230 -165.03966 100 -173.09607 100 -185.90852 120 -186.90723 120 -187.90866 70 -188.90805 110 -201.90353 950 -202.9023 1000 -203.90373 560 -204.90315 940 -229.93506 70 -230.93385 70 -232.93471 70 -275.16818 540 -276.11084 50 -276.17255 70 -277.18253 110 -277.21655 70 - -NAME: 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one -PRECURSORMZ: 275.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: FTTQBBNJVTYJPS-AATRIKPKSA-N -SMILES: O=C(C)C(C)C(O)C(C1=CC=C(C=C1C=CCO)C)C -RETENTIONTIME: -CCS: 182.7591567 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01239 230 -61.98689 260 -71.04881 120 -73.02805 250 -79.95592 1000 -80.96375 170 -87.00731 100 -89.02296 200 -90.93207 70 -96.95869 90 -99.92437 180 -104.03389 110 -104.92657 50 -115.91933 220 -116.92715 60 -127.04991 50 -128.03397 80 -139.89078 70 -142.88989 70 -143.89764 750 -144.89645 770 -145.89778 430 -146.8972 750 -149.00827 110 -157.91335 90 -158.91217 90 -159.89262 840 -160.89143 870 -160.91269 80 -161.06134 80 -161.89278 490 -162.06467 80 -162.8922 810 -165.03973 60 -173.09601 80 -201.90346 720 -202.90222 740 -203.90367 420 -204.903 700 -275.1684 320 -277.1828 50 - -NAME: 4-hydroxy-5-[2-[(E)-3-hydroxyprop-1-enyl]-4-methylphenyl]-3-methylhexan-2-one -PRECURSORMZ: 275.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: FTTQBBNJVTYJPS-AATRIKPKSA-N -SMILES: O=C(C)C(C)C(O)C(C1=CC=C(C=C1C=CCO)C)C -RETENTIONTIME: -CCS: 182.7591567 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01239 190 -61.9869 210 -73.02805 90 -79.95592 900 -80.96375 120 -87.00731 60 -89.02296 110 -89.04012 50 -96.95867 80 -99.92436 180 -115.91936 190 -119.98734 110 -128.03395 60 -142.88988 80 -143.89763 590 -144.89644 610 -145.89777 340 -146.89719 560 -149.00824 110 -157.91336 100 -158.91217 100 -159.89264 950 -159.91324 50 -160.89143 1000 -160.91273 100 -161.89276 560 -162.89221 930 -202.90227 50 -204.90306 50 - -NAME: 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 347.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O4 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QVSFEOQJKPOOHP-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -97.06443 270 -115.07508 1000 -116.07841 60 -231.13846 570 -232.14185 90 -249.14906 110 -347.22223 130 - -NAME: 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 347.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O4 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QVSFEOQJKPOOHP-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -97.06445 230 -115.07507 1000 -116.0784 60 -203.1433 60 -231.13843 150 - -NAME: 2-[4a-methyl-8-methylidene-4-(3-methylpentanoyloxy)-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 347.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O4 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QVSFEOQJKPOOHP-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -97.06448 240 -115.075 1000 -116.07839 60 - -NAME: (9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Sesquiterpene lactones -INCHIKEY: SNZHVLUQMJWWPN-UHFFFAOYSA-N -SMILES: O=C(OC1C(=C2C(=O)C=C(C)C2C(O)C3C(=C)C(=O)OC13)C)C=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -99.0437 860 -139.07518 70 -171.08046 80 -173.05971 100 -185.09618 220 -195.08058 50 -198.06769 70 -201.09117 60 -213.09119 1000 -214.09462 140 - -NAME: (9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Sesquiterpene lactones -INCHIKEY: SNZHVLUQMJWWPN-UHFFFAOYSA-N -SMILES: O=C(OC1C(=C2C(=O)C=C(C)C2C(O)C3C(=C)C(=O)OC13)C)C=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -99.04372 1000 -139.0752 70 -145.06465 80 -170.07265 70 -171.08067 120 -173.05974 130 -185.09625 290 -195.08052 60 -198.06779 120 -201.09111 70 -213.09128 770 -214.09464 110 - -NAME: (9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Sesquiterpene lactones -INCHIKEY: SNZHVLUQMJWWPN-UHFFFAOYSA-N -SMILES: O=C(OC1C(=C2C(=O)C=C(C)C2C(O)C3C(=C)C(=O)OC13)C)C=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -69.03314 70 -93.03319 90 -99.04373 1000 -121.06457 70 -145.0647 210 -157.06473 70 -158.03604 80 -159.04404 60 -169.06477 60 -170.0728 190 -171.08049 180 -172.05191 90 -173.05975 220 -183.08058 110 -185.09631 210 -187.07552 50 -197.06 100 -198.06767 100 -213.09135 170 - -NAME: chelidonine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Hexahydrobenzophenanthridine alkaloids -INCHIKEY: GHKISGDRQRSCII-ZOCIIQOWSA-N -SMILES: OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14 -RETENTIONTIME: -CCS: 189.1569877 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98689 120 -96.95867 120 -255.23256 140 -263.00137 80 -269.12152 60 -269.24832 110 -283.26385 80 -351.19928 70 -351.2211 220 -353.21671 1000 -353.3421 200 -354.21985 110 - -NAME: chelidonine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Hexahydrobenzophenanthridine alkaloids -INCHIKEY: GHKISGDRQRSCII-ZOCIIQOWSA-N -SMILES: OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14 -RETENTIONTIME: -CCS: 189.1569877 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.9869 130 -96.95866 450 -183.01111 50 -197.02686 120 -198.03487 80 -255.23256 90 -269.1214 60 -269.24844 80 -351.1998 80 -351.22168 130 -353.21603 1000 -353.34195 80 -354.21918 110 - -NAME: chelidonine -PRECURSORMZ: 352.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C20H19NO5 -Ontology: Hexahydrobenzophenanthridine alkaloids -INCHIKEY: GHKISGDRQRSCII-ZOCIIQOWSA-N -SMILES: OC1CC2=CC=3OCOC3C=C2C4N(C)CC5=C6OCOC6=CC=C5C14 -RETENTIONTIME: -CCS: 189.1569877 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01239 50 -61.9869 160 -79.95593 180 -96.95867 790 -183.01106 340 -197.0269 1000 -198.03519 160 -211.04276 60 -230.02478 50 -353.21564 100 - -NAME: Uncarine c -PRECURSORMZ: 367.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O4 -Ontology: Indolizidines -INCHIKEY: JMIAZDVHNCCPDM-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 -RETENTIONTIME: -CCS: 193.8535721 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -101.02302 110 -127.03873 230 -208.09703 100 -367.16583 1000 -368.16913 230 - -NAME: Uncarine c -PRECURSORMZ: 367.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O4 -Ontology: Indolizidines -INCHIKEY: JMIAZDVHNCCPDM-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 -RETENTIONTIME: -CCS: 193.8535721 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.98689 50 -67.01747 180 -68.99676 140 -101.02304 280 -122.02338 110 -127.0387 1000 -128.04204 60 -144.04416 170 -148.0755 210 -158.05997 50 -176.07065 290 -208.09712 280 -367.16559 700 -368.16888 160 - -NAME: Uncarine c -PRECURSORMZ: 367.1663208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O4 -Ontology: Indolizidines -INCHIKEY: JMIAZDVHNCCPDM-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 -RETENTIONTIME: -CCS: 193.8535721 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -61.9869 70 -67.01748 1000 -68.99676 300 -94.0284 130 -101.02306 110 -122.02337 240 -127.0387 740 -132.04407 70 -144.04414 600 -148.0755 370 -152.03407 140 -158.06006 120 -174.05504 60 -176.07066 140 - -NAME: (1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: IOYVXXQKVQKQIG-ZJPTYJIISA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)C)CCC32COC1C3 -RETENTIONTIME: -CCS: 166.7568602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -219.13858 130 -265.14459 1000 -266.14783 160 - -NAME: (1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: IOYVXXQKVQKQIG-ZJPTYJIISA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)C)CCC32COC1C3 -RETENTIONTIME: -CCS: 166.7568602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.03318 80 -189.12776 90 -219.13857 360 -220.14194 50 -265.14453 1000 -266.14798 160 - -NAME: (1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: IOYVXXQKVQKQIG-ZJPTYJIISA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)C)CCC32COC1C3 -RETENTIONTIME: -CCS: 166.7568602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03318 1000 -69.0332 120 -81.03328 210 -83.04897 60 -85.02815 70 -96.95877 350 -135.08044 90 -147.11679 60 -161.09624 460 -163.11188 360 -171.11691 190 -189.12772 370 -217.12285 150 -219.13853 480 -265.14471 420 - -NAME: cephalochromin -PRECURSORMZ: 517.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O10 -Ontology: Naphthopyranones -INCHIKEY: JGQBYBXYRUCBQY-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(O)=CC(O)=C(C3=CC2OC(C)C1)C4=C(O)C=C(O)C=5C(O)=C6C(=O)CC(OC6=CC54)C -RETENTIONTIME: -CCS: 239.4855826 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -258.05304 1000 -259.05682 170 -517.11322 280 -518.11676 80 - -NAME: cephalochromin -PRECURSORMZ: 517.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O10 -Ontology: Naphthopyranones -INCHIKEY: JGQBYBXYRUCBQY-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(O)=CC(O)=C(C3=CC2OC(C)C1)C4=C(O)C=C(O)C=5C(O)=C6C(=O)CC(OC6=CC54)C -RETENTIONTIME: -CCS: 239.4855826 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -216.00563 320 -258.05289 1000 -259.05682 160 - -NAME: cephalochromin -PRECURSORMZ: 517.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O10 -Ontology: Naphthopyranones -INCHIKEY: JGQBYBXYRUCBQY-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(O)=CC(O)=C(C3=CC2OC(C)C1)C4=C(O)C=C(O)C=5C(O)=C6C(=O)CC(OC6=CC54)C -RETENTIONTIME: -CCS: 239.4855826 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -132.02031 110 -160.01537 480 -175.00264 50 -188.01045 180 -216.00563 1000 -217.00919 120 -243.02934 70 -258.05295 170 - -NAME: 4-(2-Nitroethyl)phenyl 6-O-?-D-xylopyranosyl-?-D-glucopyranoside -PRECURSORMZ: 460.14605712890614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27NO12 -Ontology: Phenolic glycosides -INCHIKEY: ZHVLPKFAODFQST-BMVMOQKNSA-N -SMILES: O=N(=O)CCC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 225.9452944 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01237 1000 -69.03313 50 -71.01239 990 -73.02804 80 -81.03313 50 -85.02805 120 -89.02296 650 -97.02804 130 -101.02296 180 -113.02299 140 -119.04886 120 -125.02305 280 -131.03363 100 -166.04976 120 - -NAME: 4-(2-Nitroethyl)phenyl 6-O-?-D-xylopyranosyl-?-D-glucopyranoside -PRECURSORMZ: 460.14605712890614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27NO12 -Ontology: Phenolic glycosides -INCHIKEY: ZHVLPKFAODFQST-BMVMOQKNSA-N -SMILES: O=N(=O)CCC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 225.9452944 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01237 1000 -60.00762 80 -69.03313 80 -71.01239 880 -73.02806 100 -83.01238 60 -85.02807 140 -89.02296 300 -97.02805 120 -101.02294 110 -113.02304 70 -119.04884 150 -125.02303 170 - -NAME: 4-(2-Nitroethyl)phenyl 6-O-?-D-xylopyranosyl-?-D-glucopyranoside -PRECURSORMZ: 460.14605712890614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27NO12 -Ontology: Phenolic glycosides -INCHIKEY: ZHVLPKFAODFQST-BMVMOQKNSA-N -SMILES: O=N(=O)CCC1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: 225.9452944 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01748 60 -59.01237 1000 -60.00762 220 -69.03313 110 -71.0124 650 -73.02803 80 -83.01238 50 -85.02807 110 -89.02293 60 -97.02801 80 -119.0489 200 -125.02303 60 - -NAME: 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one -PRECURSORMZ: 263.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O6 -Ontology: Pyranones and derivatives -INCHIKEY: DVLLGHPCJPEUHA-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1CC=2C(=O)OC(=CC2O)C)C -RETENTIONTIME: -CCS: 167.6536541 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -81.03319 300 -125.02311 1000 -126.02644 60 - -NAME: 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one -PRECURSORMZ: 263.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O6 -Ontology: Pyranones and derivatives -INCHIKEY: DVLLGHPCJPEUHA-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1CC=2C(=O)OC(=CC2O)C)C -RETENTIONTIME: -CCS: 167.6536541 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -81.03321 990 -96.95878 60 -125.02318 1000 -126.02657 60 -163.00259 60 -177.05473 50 - -NAME: 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-methylpyran-2-one -PRECURSORMZ: 263.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O6 -Ontology: Pyranones and derivatives -INCHIKEY: DVLLGHPCJPEUHA-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1CC=2C(=O)OC(=CC2O)C)C -RETENTIONTIME: -CCS: 167.6536541 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -81.03321 1000 -96.95878 50 -125.02319 140 - -NAME: (2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: MPOXQBRZHHNMER-RVZXZRSKSA-N -SMILES: O=C1C(O)C(O)CC(C=CC=CCCC)C1CO -RETENTIONTIME: -CCS: 176.2603238 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -73.02805 80 -253.21698 420 -254.22026 70 -255.23254 1000 - -NAME: (2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: MPOXQBRZHHNMER-RVZXZRSKSA-N -SMILES: O=C1C(O)C(O)CC(C=CC=CCCC)C1CO -RETENTIONTIME: -CCS: 176.2603238 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -73.02805 170 -96.95869 60 -253.21698 320 -254.22029 50 -255.23259 1000 - -NAME: (2R,3R,6R)-5-[(1E,3E)-hepta-1,3-dienyl]-2,3-dihydroxy-6-(hydroxymethyl)cyclohexan-1-one -PRECURSORMZ: 253.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: MPOXQBRZHHNMER-RVZXZRSKSA-N -SMILES: O=C1C(O)C(O)CC(C=CC=CCCC)C1CO -RETENTIONTIME: -CCS: 176.2603238 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03314 140 -59.01241 160 -71.01241 190 -72.9917 80 -73.02805 1000 -79.95596 300 -81.03315 230 -83.04881 220 -85.02808 260 -85.06443 50 -89.02296 80 -93.0332 110 -95.04884 60 -96.95869 920 -98.95452 80 -99.92445 190 -108.02029 100 -109.02811 240 -111.0437 60 -121.02809 150 -122.03597 50 -123.0438 110 -136.89044 110 -148.8994 70 -161.88457 80 -179.85919 140 -180.85893 330 -182.86096 50 -184.00072 170 -197.02673 130 -255.23253 160 - -NAME: (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid -PRECURSORMZ: 543.1177978515625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13S -Ontology: Terpene glycosides -INCHIKEY: IRBLIRNSGBXQFB-HJOPEMAASA-N -SMILES: O=C(OCC12C3OC4(C)CC(O3)(C2CC41OC5OC(CO)C(O)C(O)C5O)S(=O)(=O)O)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 226.5105304 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -64.96888 70 -80.96383 140 -121.02827 370 -213.02219 70 -259.02811 150 -375.0752 50 -421.08096 90 -543.11749 1000 -544.12115 250 - -NAME: (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid -PRECURSORMZ: 543.1177978515625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13S -Ontology: Terpene glycosides -INCHIKEY: IRBLIRNSGBXQFB-HJOPEMAASA-N -SMILES: O=C(OCC12C3OC4(C)CC(O3)(C2CC41OC5OC(CO)C(O)C(O)C5O)S(=O)(=O)O)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 226.5105304 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -64.96888 150 -79.95599 260 -80.96382 460 -121.02826 1000 -122.03158 60 -172.99048 60 -212.86806 60 -213.02213 130 -259.02811 390 -375.07565 70 -421.08066 110 -543.11743 210 - -NAME: (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid -PRECURSORMZ: 543.1177978515625 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O13S -Ontology: Terpene glycosides -INCHIKEY: IRBLIRNSGBXQFB-HJOPEMAASA-N -SMILES: O=C(OCC12C3OC4(C)CC(O3)(C2CC41OC5OC(CO)C(O)C(O)C5O)S(=O)(=O)O)C=6C=CC=CC6 -RETENTIONTIME: -CCS: 226.5105304 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -64.96886 130 -79.95601 860 -80.96384 1000 -121.02827 600 -131.04903 50 -259.02826 260 - -NAME: (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: Lignan glycosides -INCHIKEY: AHYOMNWKYGMYMB-CIEFDVMPSA-N -SMILES: OC1=CC=C(C=C1OC)C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 234.1312796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021550; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01237 550 -71.01241 310 -73.02805 70 -85.02805 110 -89.02298 190 -101.02301 270 -113.02301 130 -119.03362 50 -311.09229 70 -326.11545 80 -341.1391 100 -344.12607 370 -345.13 80 -359.14963 1000 -360.15305 200 - -NAME: (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: Lignan glycosides -INCHIKEY: AHYOMNWKYGMYMB-CIEFDVMPSA-N -SMILES: OC1=CC=C(C=C1OC)C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 234.1312796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -55.01751 50 -59.01238 1000 -71.01239 460 -73.02805 90 -83.01241 80 -85.02808 200 -89.02294 150 -101.02294 230 -109.02811 140 -113.02301 110 -159.04395 80 -173.05978 80 -189.05478 60 -213.13771 80 -241.05006 70 -295.0972 50 -311.09232 120 -313.10788 210 -326.11548 100 -329.10226 80 -344.12613 710 -345.12964 150 -359.14978 280 -360.15344 60 - -NAME: (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: Lignan glycosides -INCHIKEY: AHYOMNWKYGMYMB-CIEFDVMPSA-N -SMILES: OC1=CC=C(C=C1OC)C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 234.1312796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -55.01749 80 -59.01238 1000 -71.01239 380 -85.02807 130 -109.02805 300 -159.04388 100 -173.05981 100 -189.05479 80 -241.05003 260 -255.06598 140 -267.0658 70 -281.08145 70 -299.09174 150 -313.10776 90 - -NAME: (4aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 273.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O3 -Ontology: Diterpenoids -INCHIKEY: JMBKXUYCBVKSSY-OMOCHNIRSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2C3(C)CCCC(C)(C)C3C1 -RETENTIONTIME: -CCS: 172.5493365 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -273.14926 1000 -274.15268 180 - -NAME: (4aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 273.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O3 -Ontology: Diterpenoids -INCHIKEY: JMBKXUYCBVKSSY-OMOCHNIRSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2C3(C)CCCC(C)(C)C3C1 -RETENTIONTIME: -CCS: 172.5493365 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -273.14932 1000 -274.15262 180 - -NAME: (4aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 273.1495971679688 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O3 -Ontology: Diterpenoids -INCHIKEY: JMBKXUYCBVKSSY-OMOCHNIRSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2C3(C)CCCC(C)(C)C3C1 -RETENTIONTIME: -CCS: 172.5493365 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -201.05475 1000 -202.05759 110 -215.07053 100 -243.10214 110 -257.1178 100 -258.12561 160 -273.14935 990 -274.15274 180 - -NAME: aloenin -PRECURSORMZ: 409.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: Phenolic glycosides -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -171.04399 700 -172.04732 80 -188.04678 240 -203.07033 590 -204.07378 70 -215.03406 240 -247.0605 1000 -248.06386 130 - -NAME: aloenin -PRECURSORMZ: 409.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: Phenolic glycosides -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -171.04398 1000 -172.04733 100 -188.04681 430 -203.07033 310 -215.03403 330 -247.06059 200 - -NAME: aloenin -PRECURSORMZ: 409.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: Phenolic glycosides -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -127.05396 260 -143.04883 70 -146.03604 70 -159.04387 110 -160.052 70 -163.03893 50 -171.04393 1000 -172.04732 110 -187.03894 50 -188.04684 250 -215.03418 200 - -NAME: 2-[(2S)-2-{[(2S)-5-(2-{[(2S)-1-{2-[(2S)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido}butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetic acid -PRECURSORMZ: 1878.01708984375 -PRECURSORTYPE: [M-H]- -FORMULA: C91H138N20O23 -Ontology: Oligopeptides -INCHIKEY: AYPVXVNRUYEYPR-WNWAKERUSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)C1NC(C(=O)C(N=C(O)C2N(C(=O)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC4=CNC=5C=CC=CC54)(C)CC)CCC(=N)O)(C)C)C(C)CC)C(O)C)(C)C)CC(C)C)(C)C)CCC3)CCC(=N)O)(C)C)CC(O)C2)(C)CC)CC1)CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -160.07549 110 -210.12402 50 -228.13472 60 -243.11343 60 -274.15573 160 -318.14529 430 -411.23978 80 -455.2294 200 -486.27179 60 -530.26147 1000 -531.26477 170 -765.39423 200 -766.39667 50 -840.42535 770 -841.42896 220 -992.55621 60 -1123.6134 60 -1180.63489 70 -1293.71887 50 -1378.77014 60 -1833.98938 320 -1834.99072 290 - -NAME: 2-[(2S)-2-{[(2S)-5-(2-{[(2S)-1-{2-[(2S)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido}butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetic acid -PRECURSORMZ: 1878.01708984375 -PRECURSORTYPE: [M-H]- -FORMULA: C91H138N20O23 -Ontology: Oligopeptides -INCHIKEY: AYPVXVNRUYEYPR-WNWAKERUSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)C1NC(C(=O)C(N=C(O)C2N(C(=O)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC4=CNC=5C=CC=CC54)(C)CC)CCC(=N)O)(C)C)C(C)CC)C(O)C)(C)C)CC(C)C)(C)C)CCC3)CCC(=N)O)(C)C)CC(O)C2)(C)CC)CC1)CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -151.08641 110 -160.07549 1000 -161.07889 50 -183.11278 90 -199.12318 150 -204.0657 70 -210.12392 410 -215.11819 60 -224.10336 90 -228.13457 220 -229.1187 50 -243.11327 280 -265.16653 70 -274.15573 280 -318.14529 600 -319.14859 60 -411.23929 100 -455.2291 130 -530.26086 270 - -NAME: 2-[(2S)-2-{[(2S)-5-(2-{[(2S)-1-{2-[(2S)-4-carbamoyl-2-{[(2S)-1-{2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-{2-[(2S)-4-carbamoyl-2-{2-[(2S)-2-acetamido-3-(1H-indol-3-yl)propanamido]-2-methylbutanamido}butanamido]-2-methylpropanamido}-3-methylpentanamido]-3-hydroxybutanamido]-2-methylpropanamido}-4-methylpentanamido]-2-methylpropanoyl}pyrrolidin-2-yl]formamido}butanamido]-2-methylpropanoyl}-4-hydroxypyrrolidin-2-yl]formamido}-2-methylbutanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanamido]acetic acid -PRECURSORMZ: 1878.01708984375 -PRECURSORTYPE: [M-H]- -FORMULA: C91H138N20O23 -Ontology: Oligopeptides -INCHIKEY: AYPVXVNRUYEYPR-WNWAKERUSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)C1NC(C(=O)C(N=C(O)C2N(C(=O)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC4=CNC=5C=CC=CC54)(C)CC)CCC(=N)O)(C)C)C(C)CC)C(O)C)(C)C)CC(C)C)(C)C)CCC3)CCC(=N)O)(C)C)CC(O)C2)(C)CC)CC1)CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -141.06561 60 -151.08641 90 -160.07549 1000 -161.07889 50 -183.11278 70 -199.12318 140 -210.12393 450 -215.11819 70 -224.10336 50 -228.1346 100 -243.11327 220 -274.15573 60 -318.14532 130 - -NAME: (4E)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxolan-2-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Steroidal glycosides -INCHIKEY: NRQCIBSGSINRCF-KNTRCKAVSA-N -SMILES: O=C1OCC(=C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01747 70 -59.01238 640 -71.01241 1000 -73.02805 370 -83.01239 170 -85.02806 460 -89.02297 240 -95.01244 100 -99.00736 130 -100.93222 120 -101.02299 950 -113.023 610 -115.91933 90 -119.03362 70 -125.02307 50 -130.94281 80 -159.02863 90 -161.04434 230 -373.23795 910 -374.24127 200 -535.29108 170 - -NAME: (4E)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxolan-2-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Steroidal glycosides -INCHIKEY: NRQCIBSGSINRCF-KNTRCKAVSA-N -SMILES: O=C1OCC(=C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01748 130 -57.03318 90 -59.01238 840 -71.0124 1000 -73.02804 300 -83.01243 220 -85.02805 550 -87.00735 50 -89.023 120 -95.01244 130 -97.02814 50 -99.00738 100 -100.93221 160 -101.02303 620 -113.02305 360 -115.91933 130 -309.22186 70 -311.23773 110 -373.23795 430 -374.24133 90 - -NAME: (4E)-4-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxolan-2-one -PRECURSORMZ: 697.3440551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: Steroidal glycosides -INCHIKEY: NRQCIBSGSINRCF-KNTRCKAVSA-N -SMILES: O=C1OCC(=C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01747 230 -57.03311 120 -59.01238 1000 -71.0124 790 -73.02805 160 -83.01239 180 -85.02807 430 -95.0124 100 -97.02802 90 -100.93218 170 -101.02296 170 -113.02303 50 -115.91936 180 - -NAME: pinolidoxin -PRECURSORMZ: 337.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26O6 -Ontology: Oxocins -INCHIKEY: TXPRZPDVUZCNLB-YECGNMMBSA-N -SMILES: O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC -RETENTIONTIME: -CCS: 183.2964041 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -111.04387 200 -161.09613 60 -255.23277 240 -337.16559 380 -338.16895 80 -339.19968 1000 - -NAME: pinolidoxin -PRECURSORMZ: 337.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26O6 -Ontology: Oxocins -INCHIKEY: TXPRZPDVUZCNLB-YECGNMMBSA-N -SMILES: O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC -RETENTIONTIME: -CCS: 183.2964041 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 60 -93.03323 100 -96.95879 50 -111.04387 190 -161.09615 50 -163.03903 80 -183.01117 240 -235.09717 60 -255.23283 190 -337.16544 100 -339.19983 1000 - -NAME: pinolidoxin -PRECURSORMZ: 337.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26O6 -Ontology: Oxocins -INCHIKEY: TXPRZPDVUZCNLB-YECGNMMBSA-N -SMILES: O=C(OC1C(=O)OC(CCC)C(O)C(O)C=CCC1)C=CC=CC -RETENTIONTIME: -CCS: 183.2964041 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.03828 70 -93.03325 90 -96.95876 80 -163.03903 110 -183.01117 1000 -197.02695 130 -339.19983 70 - -NAME: (2S,3S,4S,8R,9S,13R,14R,15S,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadecan-11-one -PRECURSORMZ: 367.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O7 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: YEMMVDQCVABATJ-BQHDQPCHSA-N -SMILES: O=C1OC2C(O)C3C(=C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C1C24C -RETENTIONTIME: -CCS: 185.142779 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -73.02814 110 -205.12274 90 -269.15472 50 -273.14963 100 -313.14453 50 -331.15521 420 -332.15848 80 -349.16556 170 -365.16031 1000 -366.16403 220 -367.17639 100 - -NAME: (2S,3S,4S,8R,9S,13R,14R,15S,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadecan-11-one -PRECURSORMZ: 367.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O7 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: YEMMVDQCVABATJ-BQHDQPCHSA-N -SMILES: O=C1OC2C(O)C3C(=C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C1C24C -RETENTIONTIME: -CCS: 185.142779 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -58.00463 100 -59.01246 100 -71.01247 50 -73.02814 350 -75.0074 60 -85.02818 120 -97.02817 310 -99.04382 210 -113.05957 70 -115.03885 120 -121.06462 60 -155.07024 120 -167.07033 130 -187.11192 120 -199.11232 90 -205.12265 150 -213.12787 70 -214.21831 60 -221.09679 90 -229.15952 220 -231.13889 90 -239.10756 60 -245.15448 50 -269.15482 70 -271.13416 80 -273.14963 180 -331.15518 220 -349.1655 60 -365.16049 1000 -366.16394 220 - -NAME: (2S,3S,4S,8R,9S,13R,14R,15S,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadecan-11-one -PRECURSORMZ: 367.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O7 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: YEMMVDQCVABATJ-BQHDQPCHSA-N -SMILES: O=C1OC2C(O)C3C(=C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C1C24C -RETENTIONTIME: -CCS: 185.142779 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -57.03324 60 -58.00464 300 -59.01246 280 -69.03323 200 -71.01253 210 -71.0489 160 -73.02813 590 -75.00742 100 -83.04891 100 -85.02817 230 -95.04893 70 -97.02818 1000 -99.04385 480 -109.06463 70 -115.03889 50 -121.06468 230 -127.07523 90 -137.05959 90 -159.11691 50 -187.11208 160 -199.11217 220 -211.11217 140 -213.12796 190 -219.57458 50 -221.09676 90 -229.15958 190 -253.12303 70 - -NAME: 4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid -PRECURSORMZ: 437.16058349609386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Benzophenones -INCHIKEY: MLSVKXQHUTYXHD-VIZOYTHASA-N -SMILES: O=CC1=CC(=CC(O)=C1C(=O)C=2C(O)=CC=C(C2O)CC=C(C)CCC=C(C)C)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -103.01755 130 -119.01247 50 -121.02808 620 -147.00749 340 -159.08038 100 -165.0181 870 -166.02158 60 -190.99767 210 -227.14352 120 -245.15413 250 -271.13351 1000 -272.13702 170 -305.08139 60 -306.08908 140 -307.09555 60 -347.16461 100 -350.07889 230 -351.08267 50 -375.15961 880 -376.16272 220 -391.15448 120 -393.1701 60 -419.14944 340 -420.15271 90 - -NAME: 4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid -PRECURSORMZ: 437.16058349609386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Benzophenones -INCHIKEY: MLSVKXQHUTYXHD-VIZOYTHASA-N -SMILES: O=CC1=CC(=CC(O)=C1C(=O)C=2C(O)=CC=C(C2O)CC=C(C)CCC=C(C)C)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -75.02258 100 -103.01752 310 -119.01245 100 -121.02808 1000 -122.03144 70 -147.00745 260 -159.08032 120 -165.0181 650 -177.12756 60 -201.05482 60 -213.67754 70 -227.14346 120 -245.15414 200 -265.05017 50 -271.13361 390 -272.13699 70 -277.08664 60 -291.06595 70 -305.08139 260 -306.08871 240 -321.07617 50 -350.07886 110 -375.15964 240 -376.1626 60 - -NAME: 4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid -PRECURSORMZ: 437.16058349609386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: Benzophenones -INCHIKEY: MLSVKXQHUTYXHD-VIZOYTHASA-N -SMILES: O=CC1=CC(=CC(O)=C1C(=O)C=2C(O)=CC=C(C2O)CC=C(C)CCC=C(C)C)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -75.02258 220 -91.01749 60 -93.03314 100 -95.01244 50 -103.01753 250 -119.01244 80 -121.0281 1000 -122.03147 70 -157.06465 90 -165.01816 80 -265.05045 70 -305.08148 170 - -NAME: conocarpan -PRECURSORMZ: 265.1233825683594 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O2 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: GXJSAHXNLJFDPO-CGBXWHSCSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 181.6411826 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03323 70 -119.04897 1000 -120.05227 80 -250.09955 130 -265.12326 340 -266.12665 60 - -NAME: conocarpan -PRECURSORMZ: 265.1233825683594 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O2 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: GXJSAHXNLJFDPO-CGBXWHSCSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 181.6411826 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.03326 100 -119.04895 1000 -120.05228 80 -250.09953 160 -265.12326 60 - -NAME: conocarpan -PRECURSORMZ: 265.1233825683594 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O2 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: GXJSAHXNLJFDPO-CGBXWHSCSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: 181.6411826 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03326 160 -119.04897 1000 -120.05229 80 -159.08046 50 -249.09172 160 -250.09845 50 - -NAME: Ochrephilone -PRECURSORMZ: 381.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O5 -Ontology: Cyclohexenones -INCHIKEY: GAIVGINVGXHEIA-ZAAJWPAISA-N -SMILES: O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C -RETENTIONTIME: -CCS: 220.9598845 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -145.06474 70 -147.04413 60 -186.06787 220 -187.03928 90 -187.07564 890 -188.04727 150 -188.07896 110 -189.05505 370 -197.06013 180 -198.06819 70 -199.07602 90 -210.06807 100 -213.05525 260 -214.06366 80 -215.03444 900 -216.03775 110 -225.05528 80 -226.06306 310 -228.04251 130 -229.05029 80 -230.05809 680 -231.0658 460 -232.06981 60 -237.09181 60 -239.07114 70 -247.07611 220 -253.15956 50 -261.09195 350 -262.09949 270 -263.10431 50 -265.08694 120 -269.1546 50 -275.10779 120 -279.1026 120 -280.10977 100 -281.08182 60 -289.12323 150 -290.13065 100 -293.11832 80 -293.15463 50 -294.16217 90 -295.1701 500 -296.17371 100 -297.14941 230 -307.13385 70 -309.186 120 -310.15765 70 -311.16458 60 -319.17026 1000 -320.17392 240 -321.14935 120 -322.15692 110 -337.18079 600 -338.15237 150 -338.1846 140 -339.15985 830 -340.16357 180 -363.16003 70 -381.17072 850 -382.17416 220 - -NAME: Ochrephilone -PRECURSORMZ: 381.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O5 -Ontology: Cyclohexenones -INCHIKEY: GAIVGINVGXHEIA-ZAAJWPAISA-N -SMILES: O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C -RETENTIONTIME: -CCS: 220.9598845 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -145.0647 90 -147.04405 130 -172.05197 60 -186.06798 210 -187.03937 140 -187.0757 480 -188.04727 230 -188.07922 50 -189.05505 390 -197.06012 190 -210.06816 100 -213.05524 180 -214.06 100 -215.03438 1000 -216.03786 110 -223.07599 80 -225.05504 90 -226.06305 110 -230.05797 170 -231.06575 130 -237.0918 90 -239.0708 80 -247.07607 210 -261.09189 320 -262.09888 140 -265.08679 80 -265.12329 70 -275.10767 210 -279.10236 80 -281.08176 50 -289.12317 250 -290.12869 80 -293.11777 90 -295.16998 150 -297.14926 130 -303.13873 60 -307.13361 60 -309.11295 50 -319.17001 170 -337.18048 50 -339.15952 180 - -NAME: Ochrephilone -PRECURSORMZ: 381.1707458496094 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O5 -Ontology: Cyclohexenones -INCHIKEY: GAIVGINVGXHEIA-ZAAJWPAISA-N -SMILES: O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C -RETENTIONTIME: -CCS: 220.9598845 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -143.04898 90 -145.02834 80 -145.06468 80 -146.03612 120 -147.04413 240 -159.0441 210 -171.04425 100 -172.05215 150 -173.02347 70 -185.06 140 -186.06781 120 -187.03928 290 -187.07571 260 -188.04727 220 -189.05518 200 -197.06009 240 -209.06013 120 -210.06787 70 -211.0757 60 -213.05499 140 -215.03429 1000 -216.0381 110 -223.0757 130 -225.05528 80 -237.09152 80 -239.07114 50 -247.07603 190 -249.09171 80 -251.10733 70 -259.07648 70 -260.0838 140 -261.09183 190 -265.12308 90 -273.09204 140 -274.09915 80 -275.10754 200 -287.10751 80 -289.12323 230 - -NAME: (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone -PRECURSORMZ: 652.4178466796875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59N3O9 -Ontology: Cyclic depsipeptides -INCHIKEY: UQCSETXJXJTMKO-HLRZJIOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)C)C(C)CC)C(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: 252.9033574 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01237 50 -71.04877 250 -100.93219 570 -101.9323 60 -115.91931 1000 -116.91949 110 -130.94278 570 -131.94273 60 -230.13904 110 -244.15494 120 - -NAME: (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone -PRECURSORMZ: 652.4178466796875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59N3O9 -Ontology: Cyclic depsipeptides -INCHIKEY: UQCSETXJXJTMKO-HLRZJIOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)C)C(C)CC)C(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: 252.9033574 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.04877 180 -100.9322 650 -101.93231 70 -115.91932 1000 -116.91949 110 -130.94279 160 - -NAME: (3S,6R,9S,12R,15S,18R)-3-butan-2-yl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone -PRECURSORMZ: 652.4178466796875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H59N3O9 -Ontology: Cyclic depsipeptides -INCHIKEY: UQCSETXJXJTMKO-HLRZJIOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C(C(=O)OC(C(=O)N(C)C1C(C)C)C(C)C)C(C)CC)C(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: 252.9033574 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -71.04877 70 -99.92437 60 -100.9322 530 -101.93235 60 -115.9193 1000 -116.91946 110 - -NAME: [(6E,10Z)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: XZPCFZLGAZNCOI-HWPGSNGASA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)CC(C)C)C1)CO -RETENTIONTIME: -CCS: 192.0859198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.05946 1000 -185.09637 80 -197.09637 50 - -NAME: [(6E,10Z)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: XZPCFZLGAZNCOI-HWPGSNGASA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)CC(C)C)C1)CO -RETENTIONTIME: -CCS: 192.0859198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -101.05946 1000 - -NAME: [(6E,10Z)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: XZPCFZLGAZNCOI-HWPGSNGASA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)CC(C)C)C1)CO -RETENTIONTIME: -CCS: 192.0859198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.05948 1000 -102.06282 50 - -NAME: cyclopeptine -PRECURSORMZ: 279.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: KSQNKZMAMGACTL-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(N1C)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.0416503 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -149.07077 70 -175.05028 60 -183.05534 1000 -184.0589 110 -261.103 550 -262.10632 100 -279.11337 230 - -NAME: cyclopeptine -PRECURSORMZ: 279.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: KSQNKZMAMGACTL-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(N1C)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.0416503 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -92.04915 50 -145.03952 70 -149.07079 90 -175.05013 70 -183.05528 1000 -184.05878 110 -261.103 170 - -NAME: cyclopeptine -PRECURSORMZ: 279.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: KSQNKZMAMGACTL-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(N1C)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: 170.0416503 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -92.04914 370 -131.03629 50 -144.0442 70 -145.03943 150 -149.07077 70 -175.05022 70 -182.04753 270 -183.05539 1000 -184.05891 110 -259.08728 50 - -NAME: (2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0?,?.0?,??.0?,??.0??,??.0??,??]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 507.27655029296886 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N4O2 -Ontology: Alpha carbolines -INCHIKEY: XZFSMUXVAYCHFO-QREHLELFSA-N -SMILES: O=C(C=CC=CC)N1CCC23C=4C=CC=CC4NC5N(C6=CC=CC7=C6C53CCN(C7C8OC8(C)C)C12)C -RETENTIONTIME: -CCS: 234.785201 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021745; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01238 70 -61.98689 300 -89.02296 50 -93.03317 110 -94.97939 130 -110.05974 290 -115.91936 140 -130.94278 80 -134.89331 60 -137.07072 120 -138.05472 1000 -139.05803 60 -142.06491 90 -157.07588 60 -185.07095 90 -199.08669 100 -237.10272 60 -239.11842 160 -248.07961 90 -251.11862 50 -253.13429 70 -284.97412 110 -325.18393 120 -328.14511 50 -340.14496 80 -418.95892 80 -451.2132 50 -491.24518 60 -506.13605 50 -507.27606 150 -508.2793 50 -509.25375 80 - -NAME: (2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0?,?.0?,??.0?,??.0??,??.0??,??]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 507.27655029296886 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N4O2 -Ontology: Alpha carbolines -INCHIKEY: XZFSMUXVAYCHFO-QREHLELFSA-N -SMILES: O=C(C=CC=CC)N1CCC23C=4C=CC=CC4NC5N(C6=CC=CC7=C6C53CCN(C7C8OC8(C)C)C12)C -RETENTIONTIME: -CCS: 234.785201 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021746; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -59.01238 270 -61.98689 810 -65.03822 70 -79.95599 70 -89.02297 140 -89.0414 50 -92.04913 90 -93.03317 230 -94.97937 350 -99.9244 180 -100.93221 190 -110.05973 630 -115.91934 420 -116.04919 80 -116.92712 60 -130.06487 50 -130.94281 70 -134.89323 120 -137.07074 220 -138.05472 1000 -142.06488 300 -157.07596 210 -168.04433 80 -168.08054 230 -171.94562 90 -183.0554 120 -184.00073 200 -185.07088 190 -197.0713 110 -199.08673 270 -213.20242 170 -237.10277 120 -239.08203 180 -239.11835 350 -248.07951 110 -253.13422 80 -255.23235 50 -283.26361 90 -284.97403 200 -312.11383 50 -325.18359 250 -340.14499 60 -418.95923 150 - -NAME: (2E,4E)-1-[(2R,6S,14S,22S,25R)-25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetraazaheptacyclo[18.4.1.0?,?.0?,??.0?,??.0??,??.0??,??]pentacosa-7,9,11,16(21),17,19-hexaen-3-yl]hexa-2,4-dien-1-one -PRECURSORMZ: 507.27655029296886 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N4O2 -Ontology: Alpha carbolines -INCHIKEY: XZFSMUXVAYCHFO-QREHLELFSA-N -SMILES: O=C(C=CC=CC)N1CCC23C=4C=CC=CC4NC5N(C6=CC=CC7=C6C53CCN(C7C8OC8(C)C)C12)C -RETENTIONTIME: -CCS: 234.785201 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01238 330 -61.98689 1000 -65.03822 150 -79.9559 260 -89.02299 90 -92.04912 190 -93.03317 130 -94.9794 410 -96.95863 80 -99.92439 430 -100.9322 210 -110.05975 210 -115.91931 540 -116.04914 120 -116.92715 80 -130.06485 120 -134.89331 130 -138.05481 60 -142.06488 430 -157.0759 160 -166.065 180 -168.04431 110 -168.08066 130 -183.01094 210 -183.05539 170 -184.00069 250 -185.07098 110 -197.02699 110 -197.07095 120 -199.08673 240 -239.11829 60 -268.94278 200 -346.91998 60 - -NAME: [1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate -PRECURSORMZ: 365.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O5 -Ontology: Long-chain fatty alcohols -INCHIKEY: XPDBYTRMUWQPTF-UHFFFAOYSA-N -SMILES: O=C(OC(CC=1C=C(O)C=C(O)C1)CCCCCCCCCC(O)C)C -RETENTIONTIME: -CCS: 218.2235346 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01238 60 -123.04379 300 -165.05452 100 -305.21188 1000 -306.21542 200 -365.23288 70 - -NAME: [1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate -PRECURSORMZ: 365.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O5 -Ontology: Long-chain fatty alcohols -INCHIKEY: XPDBYTRMUWQPTF-UHFFFAOYSA-N -SMILES: O=C(OC(CC=1C=C(O)C=C(O)C1)CCCCCCCCCC(O)C)C -RETENTIONTIME: -CCS: 218.2235346 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021761; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01239 120 -81.03313 80 -122.03596 80 -123.04375 580 -165.05455 80 -263.20139 100 -305.21185 1000 -306.21518 200 - -NAME: [1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate -PRECURSORMZ: 365.2333374023438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O5 -Ontology: Long-chain fatty alcohols -INCHIKEY: XPDBYTRMUWQPTF-UHFFFAOYSA-N -SMILES: O=C(OC(CC=1C=C(O)C=C(O)C1)CCCCCCCCCC(O)C)C -RETENTIONTIME: -CCS: 218.2235346 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01238 350 -79.05389 80 -81.03314 1000 -121.06458 100 -122.03593 100 -123.0438 940 -124.04715 60 -148.05174 100 -261.18576 70 -263.20126 80 -305.21201 110 - -NAME: 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 383.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O4 -Ontology: Resorcinols -INCHIKEY: JDIDEXHTJXTVES-HYXAFXHYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021775; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -123.04371 70 -339.23218 100 -341.21173 60 -383.22223 1000 -384.22537 250 - -NAME: 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 383.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O4 -Ontology: Resorcinols -INCHIKEY: JDIDEXHTJXTVES-HYXAFXHYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -81.0331 170 -122.0359 230 -123.04372 760 -135.04379 400 -136.05174 130 -247.16977 220 -259.16965 50 -297.22177 180 -313.21686 340 -314.22025 80 -323.20099 150 -339.23224 360 -340.23581 80 -341.21155 360 -342.21506 80 -383.22205 1000 -384.22534 250 - -NAME: 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 383.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O4 -Ontology: Resorcinols -INCHIKEY: JDIDEXHTJXTVES-HYXAFXHYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -81.03311 1000 -91.05387 70 -122.0359 490 -123.04374 720 -135.04379 690 -149.05954 100 -205.159 60 -313.21677 80 - -NAME: (1R,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Butenolides -INCHIKEY: POOKHYNGUAZJAE-ZTHROODHSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3(C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C)C -RETENTIONTIME: -CCS: 234.1119082 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021790; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -87.00739 100 -93.03322 100 -99.04379 270 -109.06461 110 -111.04385 190 -121.06461 50 -123.08029 70 -125.02322 90 -127.03885 650 -135.04393 310 -137.05962 60 -153.05466 80 -163.07536 50 -179.034 50 -189.09137 50 -191.07047 120 -191.10695 60 -201.09132 60 -203.10704 400 -205.08635 60 -215.10721 140 -217.08643 120 -217.12265 60 -219.10211 150 -229.08659 80 -229.12285 80 -231.13861 70 -235.09715 60 -245.11821 50 -247.0972 1000 -248.10077 130 -255.10245 70 -257.11823 60 -283.13388 70 -297.14941 60 -323.12973 50 -323.16467 90 -325.18079 100 -327.19644 60 -338.15231 50 -339.15985 140 -351.16 60 -367.15488 100 -433.20206 70 -477.19205 100 -495.2027 750 -496.20578 230 -497.21561 70 - -NAME: (1R,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Butenolides -INCHIKEY: POOKHYNGUAZJAE-ZTHROODHSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3(C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C)C -RETENTIONTIME: -CCS: 234.1119082 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021791; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -55.01754 60 -59.01243 50 -71.04879 80 -83.04887 190 -87.00739 130 -93.03322 180 -99.0438 970 -107.0489 90 -109.06461 330 -111.04388 340 -121.06467 190 -123.04385 110 -123.08022 150 -125.0232 140 -127.03885 1000 -135.04391 620 -135.08029 120 -137.05956 80 -147.08046 110 -149.05968 60 -152.04683 120 -153.05461 200 -161.05986 80 -161.09613 140 -163.07533 140 -173.05969 70 -175.07544 50 -179.03398 120 -187.07555 80 -188.08342 80 -189.09105 70 -191.07036 200 -201.09125 130 -203.07068 100 -203.10706 460 -205.08621 140 -213.14014 170 -215.10718 200 -217.08627 150 -219.1021 140 -229.08638 170 -229.12286 110 -231.10202 50 -243.10216 70 -247.09717 920 -248.10071 120 -255.10239 120 -295.1337 80 -323.12866 60 - -NAME: (1R,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione -PRECURSORMZ: 495.2024230957031 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O8 -Ontology: Butenolides -INCHIKEY: POOKHYNGUAZJAE-ZTHROODHSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3(C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C)C -RETENTIONTIME: -CCS: 234.1119082 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01753 90 -65.03826 150 -71.04887 180 -83.04887 190 -93.03323 130 -95.04879 50 -99.04379 1000 -107.04893 180 -109.02813 90 -109.06458 210 -111.04382 150 -121.06469 270 -123.04392 120 -127.03888 220 -135.04393 290 -135.08035 60 -152.04691 80 -159.0439 60 -161.05966 70 -173.05994 120 -187.07555 90 - -NAME: O-geranylconiferyl alcohol -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: UJQXYSRVSXKEES-YIERNNEGSA-N -SMILES: OCC=CC1=CC=C(OCC=C(C)CCC=C(C)C)C(OC)=C1 -RETENTIONTIME: -CCS: 197.9116583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01245 210 -74.9894 90 -91.02071 1000 -92.02029 170 -92.02404 80 -92.92666 70 -92.99998 130 -93.01756 120 -115.91941 70 -213.09142 110 -223.02789 100 -224.02768 130 -225.02425 80 -231.10214 170 -255.2328 230 -256.23615 80 -282.16226 100 -283.11038 190 -300.17285 160 -313.16422 190 -313.23807 80 -314.16663 160 -315.13782 70 -315.19601 80 - -NAME: O-geranylconiferyl alcohol -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: UJQXYSRVSXKEES-YIERNNEGSA-N -SMILES: OCC=CC1=CC=C(OCC=C(C)CCC=C(C)C)C(OC)=C1 -RETENTIONTIME: -CCS: 197.9116583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01245 270 -61.98696 80 -74.98939 240 -89.02304 50 -89.04145 80 -91.02071 1000 -92.02026 170 -92.02403 80 -92.92666 70 -92.99997 290 -93.01756 110 -93.99957 50 -115.91942 100 -185.00723 120 -213.09146 210 -221.15402 70 -223.02788 100 -224.02766 130 -225.0242 80 -231.10216 230 -255.2328 210 -256.23621 70 -283.11035 250 -313.16425 140 -314.16675 140 - -NAME: O-geranylconiferyl alcohol -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Aromatic monoterpenoids -INCHIKEY: UJQXYSRVSXKEES-YIERNNEGSA-N -SMILES: OCC=CC1=CC=C(OCC=C(C)CCC=C(C)C)C(OC)=C1 -RETENTIONTIME: -CCS: 197.9116583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01244 320 -59.96586 90 -61.98696 110 -74.9894 760 -75.98898 130 -76.98625 80 -79.95596 50 -89.02302 50 -89.04146 120 -91.02071 630 -92.02031 110 -92.92664 70 -92.99996 1000 -93.0175 80 -93.99961 180 -94.9968 120 -99.92446 120 -100.9322 60 -115.91941 170 -116.92728 60 -149.00839 90 -184.01465 100 -185.00719 470 -185.01605 100 -186.01006 110 -197.06015 80 -199.02284 60 -208.97568 70 -213.09145 230 -221.15405 180 -224.028 50 -246.84003 70 -267.07916 90 -283.11041 170 - -NAME: 2-[2,6-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxyacetic acid -PRECURSORMZ: 465.2129821777344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O9 -Ontology: Phenolic glycosides -INCHIKEY: NKNHYXCDCIOHRT-CWAIYLBLSA-N -SMILES: O=C(O)C(O)C=1C(=CC(OC2OC(CO)C(O)C(O)C2O)=CC1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01244 400 -61.98695 430 -71.01246 220 -85.02814 70 -89.02306 150 -89.04147 80 -94.9795 100 -96.95876 1000 -101.02308 110 -102.05471 60 -113.02316 80 -115.00234 50 -115.9194 170 -116.92724 100 -128.03403 60 -130.94299 60 -191.0341 60 -233.045 70 -233.08154 70 -257.15442 80 -265.07178 60 -267.08737 160 -273.03806 70 -283.26382 70 -291.19647 80 -303.21576 70 -316.1915 60 -325.1839 190 -383.14731 80 -401.15771 70 -465.30402 780 -466.3075 230 - -NAME: 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Natural Products Library -Num Peaks: 60 -57.03316 70 -59.01244 690 -61.98696 930 -63.96103 50 -69.0332 70 -71.01245 240 -74.02335 150 -75.00742 70 -78.98451 190 -79.95596 90 -81.03318 100 -83.04889 290 -85.02806 90 -87.00738 120 -89.02303 230 -90.9322 100 -92.99995 130 -94.9795 270 -96.9587 80 -97.02811 130 -97.06448 60 -99.04382 580 -99.92442 190 -100.04713 80 -101.023 80 -113.02312 100 -115.03876 60 -115.91943 280 -116.92726 210 -121.02827 170 -125.09595 120 -133.04939 160 -139.1116 150 -162.89235 80 -171.10168 310 -183.01132 80 -184.01466 90 -185.0072 440 -185.01595 60 -185.11743 80 -199.02278 100 -201.11237 100 -209.07893 50 -209.11777 250 -211.13341 190 -214.63066 70 -214.63939 60 -268.94302 90 -283.26419 600 -284.2677 210 -291.19656 50 -341.19531 880 -341.98251 200 -342.19882 610 -342.96133 1000 -342.9808 90 -343.96173 290 -344.9397 200 -344.96085 110 -360.97217 80 - -NAME: [(E)-3-(4-methoxyphenyl)prop-2-enyl] (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: Anisoles -INCHIKEY: KRXLVSZOLMEYHF-RIKZZRQGSA-N -SMILES: O=C(OCC(=CC)C(=O)OCC=CC1=CC=C(OC)C=C1)C(=CC)C -RETENTIONTIME: -CCS: 214.2449479 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021837; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -57.03318 70 -59.01245 510 -61.98696 770 -63.96105 110 -69.03324 70 -71.01245 180 -74.02335 80 -74.98939 160 -78.98453 100 -79.95596 180 -81.03323 110 -83.04888 140 -87.00742 80 -89.02306 80 -92.99999 360 -94.97946 210 -96.95879 90 -97.02817 50 -99.04379 200 -99.92445 300 -115.91943 250 -116.92727 180 -119.04896 90 -121.02821 60 -162.8924 60 -183.01117 200 -184.01463 220 -185.00717 1000 -185.01622 170 -186.00999 190 -197.02702 100 -198.03033 80 -199.00673 70 -199.02272 350 -199.03241 60 -200.02621 60 -213.02196 80 -268.94315 430 -269.94296 110 -270.92239 190 -270.93997 60 -342.96161 120 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408752441406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: Macrolactams -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -85.03935 150 -87.055 130 -99.05505 150 -101.07072 70 -113.03439 580 -125.03443 90 -127.05008 160 -142.06091 80 -144.07671 310 -146.05997 270 -156.07652 70 -160.07573 240 -170.05603 90 -174.09143 60 -186.05515 270 -200.07094 90 -213.09877 230 -217.09769 760 -218.10118 90 -231.11339 440 -232.1171 50 -248.1402 70 -274.11966 1000 -275.12329 140 -288.13538 150 -305.16174 260 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408752441406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: Macrolactams -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -58.02843 60 -85.03934 380 -87.05501 340 -91.05393 80 -99.05506 340 -101.07074 130 -113.03439 1000 -125.03443 160 -127.05003 330 -138.06604 60 -142.06076 140 -144.07666 430 -146.05994 490 -156.07672 100 -158.06 110 -160.07567 380 -170.05612 90 -172.07582 60 -174.09138 120 -186.05515 340 -199.08691 60 -200.07082 100 -213.0997 230 -217.09772 710 -218.10098 70 -231.11351 230 -274.11975 320 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408752441406 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: Macrolactams -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -58.02843 160 -83.02374 130 -85.03935 650 -87.05502 1000 -91.05394 60 -99.0551 310 -101.0707 190 -112.02651 60 -113.03439 1000 -125.03446 160 -127.05003 350 -131.04903 60 -144.07672 300 -146.05994 190 -158.05994 80 -160.07571 120 -186.0551 90 -219.70888 50 - -NAME: 6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WLSOGIGMSWCVID-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC3C4=CC(O)=C(OC)C(O)=C4C(=O)OC3C)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -206.02112 1000 -207.02448 100 -221.04466 500 -222.04811 60 -224.03175 750 -225.03526 70 -239.05544 700 -240.05882 80 - -NAME: 6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WLSOGIGMSWCVID-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC3C4=CC(O)=C(OC)C(O)=C4C(=O)OC3C)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -206.0211 1000 -207.02444 100 -221.04466 80 -224.03174 720 -225.03523 70 -239.0554 160 - -NAME: 6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 461.1089172363281 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WLSOGIGMSWCVID-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC3C4=CC(O)=C(OC)C(O)=C4C(=O)OC3C)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -137.02307 60 -151.0388 210 -163.00243 70 -177.01822 120 -178.0264 90 -190.9975 100 -205.01335 60 -206.02113 1000 -207.02428 100 -224.03194 440 - -NAME: trifolirhizin -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Pterocarpans -INCHIKEY: VGSYCWGXBYZLLE-QEEQPWONSA-N -SMILES: OCC1OC(OC2=CC=C3C(OCC4C5=CC=6OCOC6C=C5OC34)=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.7334055 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97942 60 -96.95866 310 -254.05801 210 -255.06572 350 -256.06921 50 -268.03723 50 -283.06073 1000 -284.064 160 -325.18365 280 -326.18701 80 - -NAME: trifolirhizin -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Pterocarpans -INCHIKEY: VGSYCWGXBYZLLE-QEEQPWONSA-N -SMILES: OCC1OC(OC2=CC=C3C(OCC4C5=CC=6OCOC6C=C5OC34)=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.7334055 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01238 100 -79.95593 60 -89.04132 80 -94.9794 210 -96.95867 970 -108.02029 70 -109.02808 190 -110.9744 80 -121.02815 90 -133.02817 160 -137.02306 100 -145.02818 100 -160.84081 160 -162.83789 140 -185.05981 60 -209.06 50 -210.06804 60 -211.07581 180 -213.05507 140 -227.07085 70 -237.05518 90 -239.07088 80 -240.0423 190 -241.04945 60 -253.05032 70 -254.05811 1000 -255.06578 980 -256.06934 140 -268.03745 320 -281.04523 50 -283.06091 820 -284.06421 140 -325.1839 790 -326.18726 230 - -NAME: trifolirhizin -PRECURSORMZ: 445.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: Pterocarpans -INCHIKEY: VGSYCWGXBYZLLE-QEEQPWONSA-N -SMILES: OCC1OC(OC2=CC=C3C(OCC4C5=CC=6OCOC6C=C5OC34)=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 199.7334055 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01238 100 -79.95592 170 -94.97939 210 -96.95867 1000 -108.02032 90 -109.02809 160 -110.97438 80 -121.02812 130 -133.02817 230 -141.06969 50 -145.02818 90 -160.84081 100 -162.83788 90 -183.01102 330 -185.05983 140 -195.04414 80 -196.05234 80 -197.02692 360 -198.03151 110 -209.0601 160 -210.06821 100 -211.03937 170 -211.07588 60 -212.04729 50 -213.05516 110 -225.0551 80 -237.05516 60 -239.03448 150 -240.04221 150 -253.05028 140 -254.05804 300 -255.06468 90 -268.03738 130 -325.1839 120 - -NAME: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione -PRECURSORMZ: 251.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O4 -Ontology: Oxocins -INCHIKEY: WTQWDNIIFGEBSZ-ROAVRGLVSA-N -SMILES: O=C1OC(C)CCCCC2C(=O)C=CC(O)C2C1 -RETENTIONTIME: -CCS: 163.8598317 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01243 130 -79.95598 120 -80.96381 1000 -108.02039 160 -109.02813 130 -110.95666 430 -112.93597 60 -170.88933 90 -178.91016 160 -186.95535 480 -205.12271 60 -207.13831 160 -209.11769 130 -251.12863 780 -252.13235 120 -253.21716 150 - -NAME: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione -PRECURSORMZ: 251.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O4 -Ontology: Oxocins -INCHIKEY: WTQWDNIIFGEBSZ-ROAVRGLVSA-N -SMILES: O=C1OC(C)CCCCC2C(=O)C=CC(O)C2C1 -RETENTIONTIME: -CCS: 163.8598317 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01243 130 -79.95598 230 -80.9638 1000 -96.95876 70 -108.02037 260 -109.02814 160 -110.9567 280 -112.93595 70 -120.05679 50 -170.88936 110 -178.91016 150 -181.12253 70 -184.99805 70 -186.95546 120 -205.12273 70 -207.1384 80 -209.11769 120 -251.12862 450 -252.13225 70 -253.21704 50 - -NAME: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione -PRECURSORMZ: 251.12887573242193 -PRECURSORTYPE: [M-H]- -FORMULA: C14H20O4 -Ontology: Oxocins -INCHIKEY: WTQWDNIIFGEBSZ-ROAVRGLVSA-N -SMILES: O=C1OC(C)CCCCC2C(=O)C=CC(O)C2C1 -RETENTIONTIME: -CCS: 163.8598317 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03317 70 -59.01244 190 -61.98693 50 -63.96103 70 -79.95599 680 -80.9638 1000 -83.04881 80 -96.95877 160 -99.92448 90 -108.02034 520 -109.02815 140 -110.9567 130 -112.93589 60 -120.05682 60 -121.02816 50 -122.036 140 -134.89337 60 -148.89944 190 -170.88939 140 -178.91026 90 -181.12262 50 -184.99825 50 -251.12863 50 - -NAME: 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 343.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O8 -Ontology: O-glycosyl compounds -INCHIKEY: JYWSARFDLXXOHT-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)C2=CC=C(OC)C=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 180.6745556 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01747 60 -59.01239 830 -71.01241 1000 -73.02805 350 -83.0124 140 -85.02807 470 -89.02298 250 -95.01245 100 -99.00738 90 -101.02299 670 -113.02301 420 -119.03367 60 - -NAME: 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 343.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O8 -Ontology: O-glycosyl compounds -INCHIKEY: JYWSARFDLXXOHT-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)C2=CC=C(OC)C=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 180.6745556 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01749 110 -57.03312 80 -59.01239 1000 -71.0124 960 -73.02805 270 -83.01238 150 -85.02807 500 -89.02296 120 -95.01246 100 -99.00734 60 -101.02299 390 -113.02301 220 - -NAME: 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 343.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O8 -Ontology: O-glycosyl compounds -INCHIKEY: JYWSARFDLXXOHT-UHFFFAOYSA-N -SMILES: OCC1OC(OC(C)C(O)C2=CC=C(OC)C=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: 180.6745556 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01748 170 -57.03314 90 -59.01239 1000 -71.01241 590 -73.02805 130 -83.0124 90 -85.02808 260 -101.02296 90 - -NAME: 2',4',11-trioxaspiro[tricyclo[4.4.1.0?,?]undecane-2,3'-tricyclo[7.3.1.0?,??]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol -PRECURSORMZ: 351.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O6 -Ontology: Naphthalenes -INCHIKEY: SNMGCHVOXFNCCF-UHFFFAOYSA-N -SMILES: OC1C=CC(O)C23OC13C(O)C=CC42OC5=CC=CC=6C=CC=C(O4)C56 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -159.04391 1000 -160.0473 100 -351.22079 70 -353.21829 120 - -NAME: 2',4',11-trioxaspiro[tricyclo[4.4.1.0?,?]undecane-2,3'-tricyclo[7.3.1.0?,??]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol -PRECURSORMZ: 351.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O6 -Ontology: Naphthalenes -INCHIKEY: SNMGCHVOXFNCCF-UHFFFAOYSA-N -SMILES: OC1C=CC(O)C23OC13C(O)C=CC42OC5=CC=CC=6C=CC=C(O4)C56 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95869 140 -159.04396 1000 -160.04729 100 -353.21701 120 - -NAME: 2',4',11-trioxaspiro[tricyclo[4.4.1.0?,?]undecane-2,3'-tricyclo[7.3.1.0?,??]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol -PRECURSORMZ: 351.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O6 -Ontology: Naphthalenes -INCHIKEY: SNMGCHVOXFNCCF-UHFFFAOYSA-N -SMILES: OC1C=CC(O)C23OC13C(O)C=CC42OC5=CC=CC=6C=CC=C(O4)C56 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95593 60 -96.9587 250 -97.02809 50 -158.03622 80 -159.04399 1000 -160.04736 90 -197.02681 120 - -NAME: Paclitaxel -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02811 1000 -122.03145 60 -319.15439 200 - -NAME: Paclitaxel -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02815 1000 -122.03146 60 -319.15466 240 - -NAME: Paclitaxel -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -69.03313 60 -97.02808 60 -121.02814 1000 -165.09099 110 -319.15451 190 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.4328002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: Triterpenoids -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.02331 470 -116.03397 120 -138.05475 590 -158.04462 270 -182.04485 1000 -183.04826 70 -200.05551 150 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.4328002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: Triterpenoids -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -74.02331 790 -116.03398 110 -138.05475 1000 -139.05811 60 -158.04463 90 -182.04483 380 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.4328002929688 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: Triterpenoids -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -74.02331 1000 -123.03124 70 -138.05475 920 -139.05803 50 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2755432128906 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: Aspochalasins -INCHIKEY: VMCFTVWDHVWSOB-UHFFFAOYSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -55.01752 60 -79.05394 90 -82.06484 100 -83.01247 350 -83.04888 80 -95.0489 110 -97.06454 520 -98.02341 120 -113.05952 100 -121.06466 70 -138.09125 420 -166.1227 100 -178.12279 120 -203.14334 60 -204.10229 140 -216.1387 90 -218.15448 800 -219.15788 110 -220.17012 150 -222.11302 680 -223.11649 80 -260.2019 80 -270.18613 70 -272.20206 330 -273.20554 60 -298.2175 360 -299.22086 70 -300.1969 190 -312.23328 50 -314.21262 120 -316.22806 1000 -317.23123 210 -382.23859 90 -400.24924 80 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2755432128906 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: Aspochalasins -INCHIKEY: VMCFTVWDHVWSOB-UHFFFAOYSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021971; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01753 80 -79.05392 240 -82.06484 160 -83.01247 400 -83.04887 110 -95.04893 220 -97.06453 880 -98.02337 80 -138.09122 930 -178.12282 60 -204.10228 240 -213.58197 110 -213.59509 200 -218.15443 1000 -219.15781 80 -220.17 160 -222.11317 300 -272.2019 230 -298.21759 270 -300.19693 80 -316.22803 180 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2755432128906 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: Aspochalasins -INCHIKEY: VMCFTVWDHVWSOB-UHFFFAOYSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01754 190 -79.05391 290 -81.02061 180 -82.06484 270 -83.01246 320 -83.04892 200 -95.04887 260 -97.06449 540 -138.09123 1000 -147.03137 120 -161.08357 60 -218.15459 150 -219.66763 120 - -NAME: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one -PRECURSORMZ: 1097.48095703125 -PRECURSORTYPE: [M-H]- -FORMULA: C53H78O24 -Ontology: Oligosaccharides -INCHIKEY: GRZRQKSQIMICPO-RSCYJRMKSA-N -SMILES: O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(OC)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C(OC)C(=O)C(O)C(O)C)C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF021985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -269.04538 1000 -270.05008 150 -271.06137 50 -341.06641 120 -544.19476 310 -545.20135 200 -675.26562 100 -949.40698 150 -950.41028 70 - -NAME: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one -PRECURSORMZ: 1097.48095703125 -PRECURSORTYPE: [M-H]- -FORMULA: C53H78O24 -Ontology: Oligosaccharides -INCHIKEY: GRZRQKSQIMICPO-RSCYJRMKSA-N -SMILES: O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(OC)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C(OC)C(=O)C(O)C(O)C)C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF021986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.05023 50 -269.04529 1000 -270.05099 190 -271.06116 120 -341.06644 100 -545.20258 60 - -NAME: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one -PRECURSORMZ: 1097.48095703125 -PRECURSORTYPE: [M-H]- -FORMULA: C53H78O24 -Ontology: Oligosaccharides -INCHIKEY: GRZRQKSQIMICPO-RSCYJRMKSA-N -SMILES: O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(OC)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C(OC)C(=O)C(O)C(O)C)C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF021987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -213.05516 50 -225.05516 90 -239.07085 60 -240.04228 70 -241.0502 1000 -242.05417 120 -253.05025 60 -254.05817 80 -255.0659 70 -267.06622 70 -269.04544 720 -270.05121 150 -271.06113 100 - -NAME: 7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one -PRECURSORMZ: 627.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H24O13 -Ontology: Coumarin glycosides -INCHIKEY: IKMYHRZEPWIULH-JJPXTECOSA-N -SMILES: O=C1OC=2C=C(OC3=CC4=CC=C(O)C(=C4OC3=O)C5=C(OC6OC(C)C(O)C(O)C6O)C=CC=7C=CC(=O)OC75)C=CC2C=C1 -RETENTIONTIME: -CCS: 260.2471238 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01238 910 -71.01238 120 -73.02805 100 -85.02807 110 -89.02296 70 -161.02316 1000 -162.02652 80 -393.0766 270 -394.07974 60 -437.06613 410 -438.06943 110 -481.05615 100 - -NAME: 7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one -PRECURSORMZ: 627.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H24O13 -Ontology: Coumarin glycosides -INCHIKEY: IKMYHRZEPWIULH-JJPXTECOSA-N -SMILES: O=C1OC=2C=C(OC3=CC4=CC=C(O)C(=C4OC3=O)C5=C(OC6OC(C)C(O)C(O)C6O)C=CC=7C=CC(=O)OC75)C=CC2C=C1 -RETENTIONTIME: -CCS: 260.2471238 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022001; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01238 680 -71.01238 80 -73.02804 60 -85.02808 90 -161.02318 1000 -162.0265 80 -220.05215 50 -393.07663 150 -437.06607 80 - -NAME: 7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one -PRECURSORMZ: 627.1143798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C33H24O13 -Ontology: Coumarin glycosides -INCHIKEY: IKMYHRZEPWIULH-JJPXTECOSA-N -SMILES: O=C1OC=2C=C(OC3=CC4=CC=C(O)C(=C4OC3=O)C5=C(OC6OC(C)C(O)C(O)C6O)C=CC=7C=CC(=O)OC75)C=CC2C=C1 -RETENTIONTIME: -CCS: 260.2471238 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01239 440 -71.01242 50 -85.02808 50 -133.02811 130 -161.02325 1000 -162.02652 80 - -NAME: 1-[2-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone -PRECURSORMZ: 511.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: NMZWRJYNVFANDI-XTUJKMMFSA-N -SMILES: O=C(C1=CC=C2OC(C(=C)COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)CC2=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01239 220 -71.0124 160 -73.02806 70 -89.02296 240 -99.00734 200 -101.02299 90 -189.09109 180 -201.09116 160 -216.0784 70 -217.08615 1000 -218.08968 130 -259.09711 60 -379.13953 90 -511.18146 80 - -NAME: 1-[2-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone -PRECURSORMZ: 511.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: NMZWRJYNVFANDI-XTUJKMMFSA-N -SMILES: O=C(C1=CC=C2OC(C(=C)COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)CC2=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01239 420 -71.0124 250 -73.02806 160 -89.02297 190 -99.00733 330 -101.02299 90 -148.05174 160 -189.09106 770 -190.09448 90 -201.09117 310 -216.07829 80 -217.08617 1000 -218.08971 120 - -NAME: 1-[2-[3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-2,3-dihydro-1-benzofuran-5-yl]ethanone -PRECURSORMZ: 511.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: NMZWRJYNVFANDI-XTUJKMMFSA-N -SMILES: O=C(C1=CC=C2OC(C(=C)COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)CC2=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03315 60 -59.0124 560 -71.01238 270 -73.02807 210 -99.00737 180 -148.05177 1000 -149.0549 80 -174.06752 60 -180.04178 190 -185.05986 130 -187.07553 80 -189.09111 600 -190.09435 70 -201.09111 150 -217.08615 110 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.533447265625 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: Oligosaccharides -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -269.04529 1000 -270.04984 140 -341.06628 90 -586.20538 410 -587.21143 260 -1061.46021 120 -1062.46338 60 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.533447265625 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: Oligosaccharides -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.0502 90 -269.04532 1000 -270.05069 160 -271.06113 90 -341.06638 70 -587.21326 70 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.533447265625 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: Oligosaccharides -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -213.0551 70 -225.05507 100 -239.07089 50 -240.0423 70 -241.05017 1000 -242.05402 120 -253.05013 60 -254.05806 60 -255.0657 50 -267.06607 60 -269.04529 540 -270.05136 100 -271.0611 60 - -NAME: (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione -PRECURSORMZ: 485.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O10 -Ontology: Anthraquinone glycosides -INCHIKEY: CKZNKYSWWCSICZ-GTJIABFSSA-N -SMILES: O=C1C=2C=CC3(O)CC(O)(C)C(O)C(=O)C3(OC4OC(C)C(O)CC4)C2C(=O)C=5C=CC=C(O)C15 -RETENTIONTIME: -CCS: 222.1834717 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -227.03453 90 -229.05016 50 -237.05537 80 -239.03467 150 -249.0554 70 -251.03471 60 -252.04254 90 -253.05043 1000 -254.05461 120 -255.02963 90 -264.04263 160 -265.04962 60 -266.02197 60 -267.02972 140 -268.03748 130 -269.04501 60 -279.06601 70 -281.0817 100 -291.06638 70 -293.04535 160 -295.02469 140 -296.03171 70 -296.06854 60 -307.06107 560 -308.06531 120 -309.07712 90 -325.07147 180 -326.07751 60 -335.05588 80 -342.07431 70 -353.06671 90 -370.06924 910 -371.07272 180 - -NAME: (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione -PRECURSORMZ: 485.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O10 -Ontology: Anthraquinone glycosides -INCHIKEY: CKZNKYSWWCSICZ-GTJIABFSSA-N -SMILES: O=C1C=2C=CC3(O)CC(O)(C)C(O)C(=O)C3(OC4OC(C)C(O)CC4)C2C(=O)C=5C=CC=C(O)C15 -RETENTIONTIME: -CCS: 222.1834717 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -211.03943 70 -213.24254 100 -225.05522 60 -227.03453 240 -237.05533 240 -239.03464 320 -240.04172 80 -249.05548 100 -251.03442 70 -252.04245 130 -253.05043 1000 -254.05414 120 -255.0296 170 -264.0426 300 -265.04947 100 -266.02203 110 -267.02954 150 -268.03726 110 -279.06616 90 -281.0816 100 -293.04523 100 -296.06848 70 -307.06094 250 -342.07413 110 -370.06912 280 - -NAME: (2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-(5-hydroxy-6-methyloxan-2-yl)oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione -PRECURSORMZ: 485.14532470703114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O10 -Ontology: Anthraquinone glycosides -INCHIKEY: CKZNKYSWWCSICZ-GTJIABFSSA-N -SMILES: O=C1C=2C=CC3(O)CC(O)(C)C(O)C(=O)C3(OC4OC(C)C(O)CC4)C2C(=O)C=5C=CC=C(O)C15 -RETENTIONTIME: -CCS: 222.1834717 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -183.0443 70 -208.05225 50 -210.0316 90 -211.03937 370 -213.05519 80 -215.03415 60 -224.04726 180 -225.05518 640 -226.02661 240 -226.05856 50 -227.03447 450 -235.03941 120 -236.0473 190 -237.05522 490 -238.05888 50 -239.03444 890 -240.03951 140 -248.04729 70 -249.05504 100 -251.03477 160 -252.04211 190 -253.05025 1000 -254.05376 90 -255.02957 220 -264.04242 180 -265.04993 90 - -NAME: peniprequinolone -PRECURSORMZ: 382.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO5 -Ontology: Phenylquinolines -INCHIKEY: ZRZQXSGEIJXJEO-RBBKRZOGSA-N -SMILES: OC1=NC=2C=CC(=C(O)C2C(O)(C3=CC=C(OC)C=C3)C1OC)CC=C(C)C -RETENTIONTIME: -CCS: 209.8342422 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -151.03885 100 -243.08968 50 -308.12906 90 -310.1445 1000 -311.1481 190 -317.10541 80 -332.12894 100 -349.13177 90 -367.14191 70 -382.16559 210 - -NAME: peniprequinolone -PRECURSORMZ: 382.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO5 -Ontology: Phenylquinolines -INCHIKEY: ZRZQXSGEIJXJEO-RBBKRZOGSA-N -SMILES: OC1=NC=2C=CC(=C(O)C2C(O)(C3=CC=C(OC)C=C3)C1OC)CC=C(C)C -RETENTIONTIME: -CCS: 209.8342422 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022061; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -151.03883 90 -202.08652 60 -243.08952 70 -254.08192 70 -294.11322 340 -295.11737 70 -306.07712 60 -308.129 210 -310.14459 1000 -311.14795 200 -317.10516 110 -349.13135 50 - -NAME: peniprequinolone -PRECURSORMZ: 382.1659851074219 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO5 -Ontology: Phenylquinolines -INCHIKEY: ZRZQXSGEIJXJEO-RBBKRZOGSA-N -SMILES: OC1=NC=2C=CC(=C(O)C2C(O)(C3=CC=C(OC)C=C3)C1OC)CC=C(C)C -RETENTIONTIME: -CCS: 209.8342422 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -93.03318 210 -120.04409 100 -147.03148 90 -151.03888 60 -202.08653 100 -239.05815 190 -240.06587 70 -242.08171 120 -252.06613 130 -254.08174 100 -274.05084 50 -278.08182 130 -279.08878 80 -293.10513 180 -294.11322 1000 -295.11652 180 -308.12903 70 -310.14484 70 - -NAME: (2S,3S,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one -PRECURSORMZ: 296.1503295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO5 -Ontology: Pyrrolines -INCHIKEY: PQXBZFLVJGBOAD-VZJVUDMVSA-N -SMILES: O=C1C2=C(OC(CCCCC)C(O)(C)C2O)C(=C)N1OC -RETENTIONTIME: -CCS: 177.8357764 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -85.02809 200 -110.02344 60 -138.01837 790 -139.9976 170 -148.03912 50 -155.10655 90 -157.08577 120 -171.10155 120 -195.13809 50 -277.21695 330 -278.22043 60 -295.22748 190 -297.15268 1000 -297.24329 140 -298.15601 90 - -NAME: (2S,3S,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one -PRECURSORMZ: 296.1503295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO5 -Ontology: Pyrrolines -INCHIKEY: PQXBZFLVJGBOAD-VZJVUDMVSA-N -SMILES: O=C1C2=C(OC(CCCCC)C(O)(C)C2O)C(=C)N1OC -RETENTIONTIME: -CCS: 177.8357764 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -68.99673 60 -85.02809 330 -110.02341 90 -136.00269 50 -138.01836 980 -139.02165 60 -139.99759 150 -148.03909 60 -155.10655 120 -157.08582 90 -171.10161 80 -183.01103 200 -197.02687 70 -277.21695 150 -297.15268 1000 -298.15613 90 - -NAME: (2S,3S,4S)-3,4-dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-2,4-dihydropyrano[2,3-c]pyrrol-5-one -PRECURSORMZ: 296.1503295898438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO5 -Ontology: Pyrrolines -INCHIKEY: PQXBZFLVJGBOAD-VZJVUDMVSA-N -SMILES: O=C1C2=C(OC(CCCCC)C(O)(C)C2O)C(=C)N1OC -RETENTIONTIME: -CCS: 177.8357764 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -68.99677 220 -85.02809 470 -96.95868 70 -110.02343 110 -136.00275 360 -138.01837 850 -139.02171 50 -149.00838 50 -155.10658 100 -183.01114 1000 -184.01944 70 -197.02695 530 -198.03506 90 -297.15265 140 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -89.02298 60 -135.04385 70 -161.02321 1000 -162.02658 80 -593.20856 60 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 100 -71.01241 80 -89.02301 60 -133.02826 180 -135.04388 110 -161.02322 1000 -162.02666 80 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01241 150 -71.01242 90 -123.0438 60 -132.02034 80 -133.02818 1000 -134.03145 60 -135.04384 160 -161.02328 510 - -NAME: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0?,?]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione -PRECURSORMZ: 363.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17ClO6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WYZWZEOGROVVHK-RPJJWQTDSA-N -SMILES: O=C1OC(C)CC2OC2C=CC=CC(=O)CC=3C(Cl)=C(O)C=C(O)C13 -RETENTIONTIME: -CCS: 186.4045301 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -157.00504 70 -161.02336 80 -167.0491 60 -171.04404 90 -173.05984 60 -174.03117 50 -179.9973 70 -181.97662 50 -182.98442 550 -183.04419 80 -184.98161 60 -194.9845 230 -195.04422 140 -195.99284 60 -197.06009 70 -199.03957 60 -200.01062 230 -207.02115 120 -207.99243 60 -209.00066 50 -211.03944 230 -211.07574 50 -212.04747 100 -213.05528 110 -215.07065 90 -223.98763 410 -224.9955 170 -225.01846 50 -231.02133 60 -233.00069 90 -239.03462 130 -239.071 100 -240.04242 210 -241.05006 90 -241.08649 60 -247.01642 210 -248.02373 60 -255.06619 80 -255.10222 50 -259.01642 70 -260.99609 80 -268.03766 60 -273.03241 80 -275.01169 320 -276.01877 160 -277.02658 120 -283.06119 60 -283.09744 70 -299.09207 50 -304.01407 110 -319.03757 180 -335.069 100 -345.05331 200 -363.06424 1000 -364.0676 190 -365.06076 140 - -NAME: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0?,?]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione -PRECURSORMZ: 363.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17ClO6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WYZWZEOGROVVHK-RPJJWQTDSA-N -SMILES: O=C1OC(C)CC2OC2C=CC=CC(=O)CC=3C(Cl)=C(O)C=C(O)C13 -RETENTIONTIME: -CCS: 186.4045301 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -114.99425 180 -119.01253 210 -138.99435 90 -143.04893 100 -144.02026 100 -147.00751 130 -154.98936 120 -160.01532 110 -161.02324 130 -167.04924 210 -169.06485 80 -171.04405 120 -173.05968 160 -179.99734 220 -181.97667 370 -182.98451 1000 -183.04425 250 -184.98143 110 -194.98462 380 -195.04417 290 -196.05196 70 -197.05988 90 -198.03134 80 -199.03911 60 -200.01073 400 -207.02103 170 -207.99265 60 -211.03934 470 -212.04712 240 -213.05476 130 -214.39143 150 -214.40004 80 -215.07053 70 -223.9875 450 -224.99487 80 -225.0186 180 -231.02116 50 -233.00043 190 -237.05534 60 -239.03448 250 -239.0708 90 -240.04216 320 -241.04962 80 -247.01631 340 -248.02319 70 -260.99576 70 -275.01157 230 -276.01837 110 -277.02625 60 -363.06375 60 - -NAME: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0?,?]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione -PRECURSORMZ: 363.0640869140625 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17ClO6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WYZWZEOGROVVHK-RPJJWQTDSA-N -SMILES: O=C1OC(C)CC2OC2C=CC=CC(=O)CC=3C(Cl)=C(O)C=C(O)C13 -RETENTIONTIME: -CCS: 186.4045301 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -65.00188 280 -91.01758 180 -93.03317 140 -114.99426 770 -116.02542 120 -117.03322 70 -119.01249 1000 -132.02032 320 -138.99432 160 -139.05403 80 -141.03339 110 -143.04906 340 -144.02042 270 -145.02823 80 -147.00755 200 -154.98936 240 -155.04915 190 -157.02827 70 -160.01547 140 -161.02335 140 -167.04922 710 -169.02852 210 -169.06477 70 -171.04395 130 -173.05963 180 -179.99725 180 -181.02859 560 -181.97661 710 -182.03659 140 -182.98466 590 -183.04428 680 -185.02332 80 -185.05974 90 -194.98459 530 -195.04436 370 -198.03131 80 -199.03926 50 -211.03922 740 -212.04672 80 -217.00555 80 -219.77159 80 -223.98734 130 -233.00037 140 -239.03436 150 -247.01608 200 - -NAME: 4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: BYCOQXVBFQHWPL-NSCUHMNNSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C(O)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.01244 510 -92.04921 860 -93.05256 50 -135.0439 100 -136.03912 1000 -137.04248 70 -184.11221 80 - -NAME: 4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: BYCOQXVBFQHWPL-NSCUHMNNSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C(O)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -83.01244 320 -91.05397 60 -92.04922 1000 -93.05257 60 -118.06493 60 -135.04385 50 -136.03912 320 - -NAME: 4-[[2-[(E)-1-hydroxybut-2-enyl]-5-oxooxolan-3-yl]amino]benzoic acid -PRECURSORMZ: 290.1033935546875 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: BYCOQXVBFQHWPL-NSCUHMNNSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C(O)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.01246 140 -92.04921 1000 -93.05257 60 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecane-7-carboxylate -PRECURSORMZ: 683.4011840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O12 -Ontology: Triterpene saponins -INCHIKEY: RCCBGOMNZWYBTJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)C(O)CC(O)C34CC54CCC6(C)C(CCC6(C)C5CCC23)C(C)CC(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 480 -71.0124 270 -73.02807 300 -89.023 290 -101.02301 260 -113.02303 130 -119.03365 130 -459.31189 70 -477.32175 60 -503.33755 660 -504.3414 200 -521.34833 1000 -522.35138 290 -683.40155 220 -684.40448 90 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecane-7-carboxylate -PRECURSORMZ: 683.4011840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O12 -Ontology: Triterpene saponins -INCHIKEY: RCCBGOMNZWYBTJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)C(O)CC(O)C34CC54CCC6(C)C(CCC6(C)C5CCC23)C(C)CC(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 770 -71.01241 380 -73.02807 1000 -85.02805 60 -89.02299 210 -101.02302 190 -113.02304 110 -119.03365 60 -327.23273 90 -503.33786 150 -521.34821 260 -522.3512 80 - -NAME: 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl 4,6-dihydroxy-7,12,16-trimethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecane-7-carboxylate -PRECURSORMZ: 683.4011840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O12 -Ontology: Triterpene saponins -INCHIKEY: RCCBGOMNZWYBTJ-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2(C)C(O)CC(O)C34CC54CCC6(C)C(CCC6(C)C5CCC23)C(C)CC(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01751 50 -59.01241 1000 -61.9869 50 -71.01242 380 -73.02808 850 -85.0281 100 -89.02299 60 - -NAME: (E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid -PRECURSORMZ: 265.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O5 -Ontology: Medium-chain fatty acids -INCHIKEY: MPAYQRIVOSEDQH-WEVVVXLNSA-N -SMILES: O=C1OC(=CC(OC)=C1C)C(=CC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95869 140 -143.08537 60 -145.10097 1000 -146.10432 120 -221.11761 50 -265.14761 260 - -NAME: (E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid -PRECURSORMZ: 265.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O5 -Ontology: Medium-chain fatty acids -INCHIKEY: MPAYQRIVOSEDQH-WEVVVXLNSA-N -SMILES: O=C1OC(=CC(OC)=C1C)C(=CC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95869 770 -145.10098 1000 -146.10431 100 -151.03883 80 -215.93983 50 -265.14758 240 - -NAME: (E)-5-(4-methoxy-5-methyl-6-oxopyran-2-yl)-3-methylhex-4-enoic acid -PRECURSORMZ: 265.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O5 -Ontology: Medium-chain fatty acids -INCHIKEY: MPAYQRIVOSEDQH-WEVVVXLNSA-N -SMILES: O=C1OC(=CC(OC)=C1C)C(=CC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.9587 1000 -145.101 170 -151.03877 90 - -NAME: andrastin A -PRECURSORMZ: 485.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Steroid esters -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01248 60 -425.23325 220 -426.23672 60 -453.22803 210 -454.23175 60 -485.25418 1000 -486.25781 300 - -NAME: andrastin A -PRECURSORMZ: 485.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Steroid esters -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01248 500 -123.04396 110 -167.03404 150 -181.04979 220 -182.05772 360 -213.1713 60 -349.21741 80 -365.21207 210 -393.20743 390 -394.21091 100 -397.23819 140 -409.23871 90 -411.21762 90 -425.2338 1000 -426.23688 250 -453.22861 350 -454.23199 90 -457.2598 50 -485.25479 540 -486.2579 160 - -NAME: andrastin A -PRECURSORMZ: 485.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: Steroid esters -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 470 -108.02039 70 -123.04396 1000 -124.04729 60 -151.03908 60 -167.034 330 -181.04985 290 -182.05788 210 -323.20157 70 -351.19675 60 -365.21201 90 -393.20746 50 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: 8-prenylated isoflavanones -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.02328 840 -162.0265 70 -245.15421 1000 -246.15775 160 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: 8-prenylated isoflavanones -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -121.02815 80 -133.02818 130 -135.04387 150 -147.0439 130 -161.0233 970 -162.0265 80 -189.09123 170 -245.15419 1000 -246.1577 150 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1864013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: 8-prenylated isoflavanones -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -109.06451 60 -121.02819 280 -123.04382 140 -133.02821 1000 -134.03145 60 -135.04387 750 -147.0439 870 -148.04732 60 -159.04395 110 -161.02324 930 -162.02652 70 -175.07538 170 -187.07544 120 -189.0912 290 -245.15424 120 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.419921875 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: Hybrid peptides -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 80 -84.0078 100 -87.0551 80 -98.02346 50 -99.01878 70 -110.02357 70 -113.03447 110 -115.0865 210 -116.04935 120 -126.05489 230 -127.05013 230 -141.06584 200 -142.06499 120 -144.07674 80 -151.08661 310 -153.06589 60 -155.08157 210 -158.09254 60 -168.1133 80 -169.09729 80 -182.12907 110 -184.07199 60 -186.1241 770 -188.07101 120 -198.08777 80 -200.13991 60 -211.11945 180 -212.1037 110 -226.1194 190 -229.13028 890 -230.13377 60 -239.15128 60 -241.13431 220 -242.11844 90 -243.14627 80 -253.16699 70 -255.10995 50 -259.14523 420 -260.14874 50 -270.12503 60 -271.17764 80 -276.17172 270 -285.19324 90 -287.15121 120 -310.18832 80 -328.19901 810 -329.20099 140 -338.21976 180 -340.17798 60 -341.20657 90 -347.20898 120 -354.17789 60 -354.21469 110 -358.18869 490 -359.19223 70 -375.2403 110 -381.22565 660 -382.23196 80 -399.23618 550 -400.23914 90 -428.26688 190 -446.27737 1000 -447.28058 220 -457.2572 180 -471.27252 50 -472.2562 180 -489.28326 390 -490.28604 90 -498.3046 60 -510.28345 100 -528.2937 110 -531.3302 50 -537.29144 50 -598.37329 160 -599.375 50 -601.31458 60 -618.34137 150 -619.34326 50 -642.36261 510 -643.36493 170 -771.41962 90 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.419921875 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: Hybrid peptides -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -84.00778 80 -87.05506 130 -99.01868 150 -110.02354 60 -113.03439 120 -115.08652 540 -116.04928 110 -126.05482 70 -127.05011 350 -140.08188 100 -141.0658 420 -141.10226 100 -142.06505 140 -144.07668 190 -151.0865 370 -153.06595 120 -154.09756 80 -155.08147 200 -158.09251 140 -168.11337 290 -169.09735 180 -170.09256 80 -182.12895 220 -186.1241 1000 -200.13965 70 -211.1194 510 -225.13525 120 -229.13019 650 -241.13409 200 -243.14632 120 -253.16739 70 -259.14517 190 -276.17188 110 -310.18823 130 -328.19891 440 -329.20038 50 -338.21985 60 -381.22531 180 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.419921875 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: Hybrid peptides -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -66.03357 100 -73.03941 430 -84.04419 290 -87.05506 300 -97.03941 130 -99.01874 490 -109.03957 120 -110.03477 120 -113.03437 110 -115.08648 1000 -116.04926 210 -125.07085 150 -126.06617 80 -127.05014 470 -139.08655 50 -140.08176 480 -141.0659 350 -141.10219 300 -142.06512 290 -144.07671 330 -151.08667 190 -153.0659 70 -154.09756 440 -155.08168 110 -168.11339 530 -169.09732 80 -182.12933 60 -186.12398 260 -211.11972 220 -219.34215 90 -219.34508 90 -219.34785 90 - -NAME: methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Phenolic glycosides -INCHIKEY: GNMYZMZOACOUID-ZZQZINJVSA-N -SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1CCC=CC=CCCC)C2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.12869 1000 -300.13232 190 -329.13956 70 -419.17139 70 - -NAME: methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Phenolic glycosides -INCHIKEY: GNMYZMZOACOUID-ZZQZINJVSA-N -SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1CCC=CC=CCCC)C2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -161.02342 120 -162.03139 460 -183.08069 200 -190.02644 150 -271.13419 120 -281.11853 50 -299.12888 1000 -300.13239 190 -329.13953 60 - -NAME: methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Phenolic glycosides -INCHIKEY: GNMYZMZOACOUID-ZZQZINJVSA-N -SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1CCC=CC=CCCC)C2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -105.03329 100 -133.02829 150 -145.06476 60 -146.03618 80 -149.02333 50 -161.02345 430 -162.0314 1000 -163.03458 80 -183.08076 720 -184.08426 80 -190.02637 70 -193.06522 150 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4382934570312 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: Sesterterpenoids -INCHIKEY: KANPTSQTXUUWJP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -722.39105 1000 -723.39417 320 -886.43848 180 -887.44128 80 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4382934570312 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: Sesterterpenoids -INCHIKEY: KANPTSQTXUUWJP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -111.00742 170 -367.1911 300 -545.29022 120 -547.30701 170 -722.3913 1000 -723.39484 350 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4382934570312 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: Sesterterpenoids -INCHIKEY: KANPTSQTXUUWJP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -82.00459 170 -109.02815 90 -109.99957 220 -111.00743 1000 -124.98665 190 -125.99462 80 -137.02315 350 -137.05951 280 -137.99457 260 -149.05956 60 -150.06732 180 -163.03896 60 -177.0547 110 -179.03395 110 -205.04982 180 -219.64861 80 -261.11304 180 -263.09192 110 -367.19095 850 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Naphthopyrans -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -441.22769 1000 -442.23087 260 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Naphthopyrans -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -99.00739 80 -123.0437 70 -167.03386 110 -181.04956 110 -182.05746 380 -311.16498 50 -367.19095 120 -409.202 70 -426.20453 80 -441.22772 1000 -442.23111 250 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.2282409667969 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: Naphthopyrans -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.0488 90 -108.02035 70 -123.04382 1000 -124.04715 60 -167.03384 380 -181.04953 160 -182.05753 220 -367.19092 140 - -NAME: 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one -PRECURSORMZ: 435.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O7 -Ontology: 8-prenylated isoflavanones -INCHIKEY: DQNIDSLDXGTEPL-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=3C=CC(OC3C(=C2OC4OC5=CC(O)=CC=C5C14O)CC=C(C)C)(C)C -RETENTIONTIME: -CCS: 207.671149 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -109.02827 330 -133.02829 70 -135.00764 110 -148.01561 80 -149.02357 50 -161.02344 80 -201.0186 50 -229.12299 70 -239.10744 50 -241.12309 80 -257.11819 190 -259.13379 260 -283.09741 130 -285.11325 320 -286.1167 50 -294.08981 90 -297.11322 140 -299.12872 260 -338.07974 320 -339.08298 60 -389.13947 1000 -390.14282 250 -391.15515 130 -405.13434 610 -407.14984 90 -417.1344 780 -418.13785 210 -435.14523 60 - -NAME: 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one -PRECURSORMZ: 435.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O7 -Ontology: 8-prenylated isoflavanones -INCHIKEY: DQNIDSLDXGTEPL-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=3C=CC(OC3C(=C2OC4OC5=CC(O)=CC=C5C14O)CC=C(C)C)(C)C -RETENTIONTIME: -CCS: 207.671149 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -91.01765 50 -107.04897 120 -109.02828 490 -121.02823 70 -131.049 70 -133.02826 200 -133.06473 100 -135.00758 120 -148.01553 160 -149.02344 120 -149.05984 50 -159.04413 70 -161.02344 170 -173.02354 70 -175.03928 70 -189.05495 60 -201.01866 100 -213.57675 90 -217.12291 60 -229.05014 60 -229.12305 130 -239.10745 120 -241.12311 140 -242.05809 50 -255.10254 50 -257.11823 160 -259.13382 130 -283.09766 140 -285.11301 150 -293.08173 90 -294.08881 60 -297.11322 50 -299.12857 220 -338.07968 110 -389.13943 1000 -390.14294 250 -405.13403 100 -417.13437 150 - -NAME: 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one -PRECURSORMZ: 435.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O7 -Ontology: 8-prenylated isoflavanones -INCHIKEY: DQNIDSLDXGTEPL-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=3C=CC(OC3C(=C2OC4OC5=CC(O)=CC=C5C14O)CC=C(C)C)(C)C -RETENTIONTIME: -CCS: 207.671149 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -65.00195 400 -65.03832 260 -67.01757 90 -79.05402 480 -89.03836 60 -91.01767 520 -93.03328 80 -103.05401 260 -105.06972 100 -107.04898 780 -108.02045 80 -109.02825 1000 -109.06463 110 -119.01262 270 -121.02824 340 -123.04379 60 -129.06975 80 -131.04898 310 -133.02832 890 -133.06468 310 -135.00757 280 -135.04401 60 -145.02834 310 -147.04405 70 -148.01556 280 -149.02335 280 -149.0598 60 -157.06483 70 -159.0442 590 -161.02345 400 -161.05991 60 -171.04436 50 -172.05219 70 -173.02348 160 -173.05991 220 -175.03931 50 -185.05988 260 -187.03943 160 -187.07571 60 -189.05495 70 -197.06017 110 -197.09647 60 -199.07594 80 -201.05487 110 -209.06001 50 -211.0759 60 -219.61601 60 -223.07584 70 -225.09174 130 -227.071 90 -275.07132 70 -291.06631 80 -389.1395 70 - -NAME: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one -PRECURSORMZ: 419.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O12 -Ontology: O-glycosyl compounds -INCHIKEY: OXNYNKGAOAFFBD-AHZIVMAWSA-N -SMILES: O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 203.0946267 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01247 1000 -69.03324 50 -71.0125 780 -73.02816 110 -81.03325 50 -85.02818 70 -89.0231 830 -97.02819 170 -99.00751 170 -101.02313 140 -113.02316 80 -115.03887 90 -124.03922 460 -125.02323 610 -143.03391 60 -233.06633 170 - -NAME: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one -PRECURSORMZ: 419.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O12 -Ontology: O-glycosyl compounds -INCHIKEY: OXNYNKGAOAFFBD-AHZIVMAWSA-N -SMILES: O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 203.0946267 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01247 1000 -69.03323 90 -71.01249 710 -73.02817 120 -83.01253 50 -85.02818 80 -89.02309 380 -97.02818 190 -99.00751 120 -101.02309 80 -115.03888 80 -124.03922 410 -125.02325 410 - -NAME: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one -PRECURSORMZ: 419.1195068359375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O12 -Ontology: O-glycosyl compounds -INCHIKEY: OXNYNKGAOAFFBD-AHZIVMAWSA-N -SMILES: O=C1C=COC(=C1OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: 203.0946267 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 1000 -69.03325 150 -71.01249 560 -73.02815 110 -83.0125 60 -85.02818 70 -89.02305 70 -97.0282 180 -124.03923 420 -125.02326 170 - -NAME: 1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Diphenylethers -INCHIKEY: FLLRZSQAKUHACV-UHFFFAOYSA-N -SMILES: OC=1C=C(OC2=CC(O)=C(C(=C2)C)CC(O)C(O)(C)C)C=C(C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -87.04372 80 -122.03596 80 -123.04379 220 -243.10214 1000 -244.10562 150 - -NAME: 1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Diphenylethers -INCHIKEY: FLLRZSQAKUHACV-UHFFFAOYSA-N -SMILES: OC=1C=C(OC2=CC(O)=C(C(=C2)C)CC(O)C(O)(C)C)C=C(C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -87.04374 60 -122.03594 240 -123.04375 540 -137.05946 140 -201.09117 70 -243.10208 1000 -244.10559 160 - -NAME: 1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol -PRECURSORMZ: 331.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O5 -Ontology: Diphenylethers -INCHIKEY: FLLRZSQAKUHACV-UHFFFAOYSA-N -SMILES: OC=1C=C(OC2=CC(O)=C(C(=C2)C)CC(O)C(O)(C)C)C=C(C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.05389 100 -81.03318 90 -122.03595 210 -123.04376 1000 -124.04708 60 -137.05948 470 -243.10214 80 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.01935 340 -300.02609 120 -314.04279 1000 -315.04871 260 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -243.02936 50 -271.02451 330 -272.0304 70 -299.01929 1000 -300.02478 220 -314.04288 380 -315.0481 80 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2196655273438 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -109.99959 160 -123.04382 130 -133.02824 120 -143.04901 70 -164.98181 130 -165.98969 270 -171.04404 100 -183.04417 60 -199.03925 140 -215.0343 400 -227.03439 130 -242.02156 80 -243.02936 420 -255.0294 130 -271.02457 1000 -272.02811 120 -299.01929 270 - -NAME: (1'S,2'S,3S,3'S,7'R,8'R,9'S,13'R)-8'-(acetyloxy)-2,2,2',9',13'-pentamethyl-6',16'-dimethylidene-6,11',15'-trioxo-10',14',17'-trioxaspiro[oxane-3,5'-pentacyclo[7.6.1.1?,??.0?,??.0?,?]heptadecane]-3'-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 597.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O11 -Ontology: -INCHIKEY: MNLWZCYHJPEFDE-BUDDGWGSSA-N -SMILES: O=C(OC1CC2(C(=C)C34OC56C(=O)OC(C(=C)C6(C(=O)OC5C)C13C)(C)C4OC(=O)C)CCC(=O)OC2(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 780 -61.98698 80 -71.01249 90 -73.02814 110 -89.04147 80 -94.97952 50 -99.04385 1000 -117.01814 350 -135.08041 100 -201.12781 70 -257.15469 60 -267.17548 80 -329.17578 490 -330.17926 90 -385.20218 60 - -NAME: (1'S,2'S,3S,3'S,7'R,8'R,9'S,13'R)-8'-(acetyloxy)-2,2,2',9',13'-pentamethyl-6',16'-dimethylidene-6,11',15'-trioxo-10',14',17'-trioxaspiro[oxane-3,5'-pentacyclo[7.6.1.1?,??.0?,??.0?,?]heptadecane]-3'-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 597.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O11 -Ontology: -INCHIKEY: MNLWZCYHJPEFDE-BUDDGWGSSA-N -SMILES: O=C(OC1CC2(C(=C)C34OC56C(=O)OC(C(=C)C6(C(=O)OC5C)C13C)(C)C4OC(=O)C)CCC(=O)OC2(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 1000 -61.98697 100 -71.0125 120 -73.02814 170 -89.04148 90 -94.97952 60 -99.04384 800 -115.91952 50 -117.01812 210 -135.0804 130 -161.09621 70 -201.12782 110 -229.15942 60 -239.14409 70 -241.12314 50 -257.15466 100 -267.17551 90 -329.17581 160 - -NAME: (1'S,2'S,3S,3'S,7'R,8'R,9'S,13'R)-8'-(acetyloxy)-2,2,2',9',13'-pentamethyl-6',16'-dimethylidene-6,11',15'-trioxo-10',14',17'-trioxaspiro[oxane-3,5'-pentacyclo[7.6.1.1?,??.0?,??.0?,?]heptadecane]-3'-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 597.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O11 -Ontology: -INCHIKEY: MNLWZCYHJPEFDE-BUDDGWGSSA-N -SMILES: O=C(OC1CC2(C(=C)C34OC56C(=O)OC(C(=C)C6(C(=O)OC5C)C13C)(C)C4OC(=O)C)CCC(=O)OC2(C)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01246 1000 -61.98697 130 -71.01248 90 -73.02816 100 -78.95772 70 -89.04147 70 -94.97951 70 -96.9588 60 -99.04384 460 -115.91946 70 -135.08044 70 -161.09619 70 - -NAME: 16-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-one -PRECURSORMZ: 736.427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H63NO12 -Ontology: Steroidal saponins -INCHIKEY: RBCXKPQLDXSOQW-JTOHOHOHSA-N -SMILES: O=C1C2OC3(NCC(C)CC3)C(C)C2C4(C)CCC5C(CCC6CC(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)CCC65C)C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -55.01752 70 -57.03319 60 -59.01246 870 -71.01247 990 -73.02815 520 -83.0125 170 -85.02817 560 -87.00742 70 -89.02308 170 -95.01255 90 -99.00745 170 -101.02309 1000 -103.03874 60 -113.02313 580 -115.03884 60 -131.03383 50 -143.03386 100 -159.02888 100 -161.04459 290 -303.19647 100 -428.31683 60 -465.24911 100 -590.37 80 - -NAME: 16-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-one -PRECURSORMZ: 736.427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H63NO12 -Ontology: Steroidal saponins -INCHIKEY: RBCXKPQLDXSOQW-JTOHOHOHSA-N -SMILES: O=C1C2OC3(NCC(C)CC3)C(C)C2C4(C)CCC5C(CCC6CC(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)CCC65C)C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -55.01754 100 -57.03323 70 -59.01245 1000 -71.01247 830 -73.02811 410 -83.01254 180 -85.02816 580 -87.00745 70 -89.02313 90 -95.01255 90 -99.0075 110 -101.02316 580 -113.02316 290 -303.19647 100 - -NAME: 16-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosane-6,2'-piperidine]-3-one -PRECURSORMZ: 736.427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C39H63NO12 -Ontology: Steroidal saponins -INCHIKEY: RBCXKPQLDXSOQW-JTOHOHOHSA-N -SMILES: O=C1C2OC3(NCC(C)CC3)C(C)C2C4(C)CCC5C(CCC6CC(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)CCC65C)C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01753 200 -57.0332 120 -59.01245 1000 -71.01249 660 -73.02812 230 -83.01253 130 -85.02816 430 -87.00744 90 -95.01259 50 -101.02318 130 -113.02314 50 - -NAME: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: XMBZZLUIFFOAHR-HWKANZROSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 215.7214468 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01241 80 -71.01239 80 -89.02301 70 -101.02305 50 -113.02303 50 -134.03601 290 -149.05956 110 -160.0154 150 -175.03889 1000 -176.04207 100 -191.07048 70 -193.04973 830 -194.0531 80 -235.06075 240 -295.082 80 - -NAME: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: XMBZZLUIFFOAHR-HWKANZROSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 215.7214468 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 170 -71.0124 130 -89.02301 80 -101.02303 50 -134.036 810 -135.03925 60 -149.05954 120 -160.01543 710 -161.01862 50 -175.03899 1000 -176.04227 70 -178.02618 70 -191.07047 140 -193.04974 440 -235.06064 110 - -NAME: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.15625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: XMBZZLUIFFOAHR-HWKANZROSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 215.7214468 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0124 170 -71.0124 110 -132.02034 400 -134.03601 600 -160.01537 1000 -161.01855 90 -175.03889 150 - -NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one -PRECURSORMZ: 424.2857055664062 -PRECURSORTYPE: [M-H]- -FORMULA: C27H39NO3 -Ontology: Jerveratrum-type alkaloids -INCHIKEY: CLEXYFLHGFJONT-GDMKTYFQSA-N -SMILES: O=C1C2=C(C)C3(OC4CC(C)CNC4C3C)CCC2C5CC=C6CC(O)CCC6(C)C15 -RETENTIONTIME: -CCS: 209.1486863 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01239 260 -61.9869 340 -80.96376 90 -82.95954 70 -83.0488 200 -89.02299 90 -96.95869 180 -99.92439 440 -115.91936 80 -117.05434 70 -121.02814 80 -144.95805 60 -188.94815 210 -255.23254 140 -283.26385 70 -311.16843 80 -339.19946 420 -340.20276 90 -359.15292 60 -361.14737 1000 -362.14957 220 -423.42053 60 -424.28485 100 -425.10928 530 -425.25742 290 -426.11133 130 - -NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one -PRECURSORMZ: 424.2857055664062 -PRECURSORTYPE: [M-H]- -FORMULA: C27H39NO3 -Ontology: Jerveratrum-type alkaloids -INCHIKEY: CLEXYFLHGFJONT-GDMKTYFQSA-N -SMILES: O=C1C2=C(C)C3(OC4CC(C)CNC4C3C)CCC2C5CC=C6CC(O)CCC6(C)C15 -RETENTIONTIME: -CCS: 209.1486863 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01239 210 -61.9869 260 -80.96377 70 -83.04881 130 -89.02298 60 -96.95869 310 -97.92998 50 -99.92439 1000 -100.9246 80 -115.91938 80 -144.95807 70 -188.9482 50 -218.97478 60 -232.99068 70 -255.23267 70 -311.16852 60 -325.18405 80 -339.19955 290 -340.20288 50 -361.14755 330 -362.14984 70 -425.25803 90 - -NAME: (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11bR)-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one -PRECURSORMZ: 424.2857055664062 -PRECURSORTYPE: [M-H]- -FORMULA: C27H39NO3 -Ontology: Jerveratrum-type alkaloids -INCHIKEY: CLEXYFLHGFJONT-GDMKTYFQSA-N -SMILES: O=C1C2=C(C)C3(OC4CC(C)CNC4C3C)CCC2C5CC=C6CC(O)CCC6(C)C15 -RETENTIONTIME: -CCS: 209.1486863 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 180 -61.9869 240 -79.95588 100 -80.96375 50 -81.03316 60 -83.04881 60 -96.95869 340 -97.92995 60 -99.92436 1000 -100.92447 70 -115.91931 70 -183.01103 360 -197.02682 160 -218.97478 80 -232.99062 110 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10R,11S,12aR)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 781.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H66O14 -Ontology: Triterpene saponins -INCHIKEY: RTFKMVMUZLBFEW-HEUPFQDZSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.9167791 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -619.38525 1000 -620.38861 360 -621.3916 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10R,11S,12aR)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 781.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H66O14 -Ontology: Triterpene saponins -INCHIKEY: RTFKMVMUZLBFEW-HEUPFQDZSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.9167791 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01247 80 -71.01247 60 -619.38531 1000 -620.38904 360 -621.39166 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10R,11S,12aR)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 781.4379272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C41H66O14 -Ontology: Triterpene saponins -INCHIKEY: RTFKMVMUZLBFEW-HEUPFQDZSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.9167791 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01246 1000 -71.01249 570 -85.02819 90 -89.02314 50 -219.41495 90 -619.3847 110 - -NAME: [4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 443.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O10 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: RRUQYJBEEQBWGK-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(O)(CO)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03312 130 -61.98689 140 -85.02807 60 -101.02299 110 -113.02302 90 -131.03365 1000 -297.134 90 - -NAME: [4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 443.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O10 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: RRUQYJBEEQBWGK-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(O)(CO)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03312 460 -59.01239 90 -61.9869 250 -69.03315 110 -71.01241 100 -85.02807 160 -101.02299 220 -113.02301 170 -119.08533 50 -131.03366 1000 -137.09592 70 -163.07521 70 - -NAME: [4,5,8-trihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 443.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O10 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: RRUQYJBEEQBWGK-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(O)(CO)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -57.03312 1000 -59.0124 140 -61.9869 470 -69.03315 210 -71.0124 160 -85.02808 220 -100.93224 50 -101.02298 130 -113.02301 100 -115.91933 60 -131.03368 220 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02806 280 -89.02296 150 -95.01244 70 -101.023 210 -103.00229 200 -113.02301 730 -131.0336 240 -133.01288 90 -157.01292 60 -163.02356 60 -175.02362 80 -193.03435 1000 -501.32132 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -85.02806 690 -89.02293 150 -95.01249 170 -101.02298 290 -103.0023 200 -113.02301 1000 -131.03363 130 -133.01292 100 -193.03435 170 -501.32187 100 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967041015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.02806 1000 -95.01243 150 -101.02294 70 -113.02305 440 -219.75903 60 - -NAME: 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 301.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O8 -Ontology: Phenolic glycosides -INCHIKEY: SJBWDSQCMPAGHA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(OC2OC(CO)C(O)C(O)C2O)C1 -RETENTIONTIME: -CCS: 176.5009388 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01239 50 -124.01525 150 -138.05475 80 -139.03873 1000 -140.04469 70 - -NAME: 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 301.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O8 -Ontology: Phenolic glycosides -INCHIKEY: SJBWDSQCMPAGHA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(OC2OC(CO)C(O)C(O)C2O)C1 -RETENTIONTIME: -CCS: 176.5009388 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01239 60 -71.01239 60 -124.01525 550 -138.05473 100 -139.03873 1000 -140.04472 70 - -NAME: 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 301.0928955078125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O8 -Ontology: Phenolic glycosides -INCHIKEY: SJBWDSQCMPAGHA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(OC2OC(CO)C(O)C(O)C2O)C1 -RETENTIONTIME: -CCS: 176.5009388 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.02024 60 -124.01525 1000 -125.02152 70 -139.03874 250 - -NAME: 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Germacranolides and derivatives -INCHIKEY: KZJNKSIORXDWKH-RDHATEBYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1O)CO -RETENTIONTIME: -CCS: 195.1992359 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.03319 50 -95.04882 150 -101.05937 1000 -155.08537 60 -157.06467 80 -173.09604 50 -183.08051 170 -185.09619 90 -201.09116 100 - -NAME: 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Germacranolides and derivatives -INCHIKEY: KZJNKSIORXDWKH-RDHATEBYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1O)CO -RETENTIONTIME: -CCS: 195.1992359 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03316 70 -95.04881 140 -101.05937 1000 -155.08536 60 -157.0647 70 -183.08046 130 - -NAME: 6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl 2-methylbutanoate -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Germacranolides and derivatives -INCHIKEY: KZJNKSIORXDWKH-RDHATEBYSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1O)CO -RETENTIONTIME: -CCS: 195.1992359 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -69.03316 50 -93.03318 150 -95.04883 110 -96.95869 50 -97.02808 50 -101.05938 1000 -119.04889 60 -157.06477 60 -183.08044 60 - -NAME: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O8 -Ontology: Terpene glycosides -INCHIKEY: FPWYMVMNRFRHQC-BVWWHRDXSA-N -SMILES: OCC1OC(OC2C(O)CC(C)(C)C(C=CC(O)C)C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01752 90 -57.03319 50 -59.01245 770 -71.01247 610 -73.02814 350 -83.01248 200 -85.02815 420 -89.02305 60 -95.01253 60 -99.00747 100 -101.02309 1000 -113.02312 280 -161.04453 50 - -NAME: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O8 -Ontology: Terpene glycosides -INCHIKEY: FPWYMVMNRFRHQC-BVWWHRDXSA-N -SMILES: OCC1OC(OC2C(O)CC(C)(C)C(C=CC(O)C)C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01752 180 -57.03319 80 -59.01245 1000 -71.01246 640 -73.02814 290 -83.01248 260 -85.02815 470 -95.01252 70 -99.00742 80 -101.02308 660 -113.02313 160 - -NAME: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.2180786132812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O8 -Ontology: Terpene glycosides -INCHIKEY: FPWYMVMNRFRHQC-BVWWHRDXSA-N -SMILES: OCC1OC(OC2C(O)CC(C)(C)C(C=CC(O)C)C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -55.01753 300 -57.03318 110 -59.01245 1000 -71.01247 540 -73.02813 150 -83.01247 160 -85.02817 270 -101.02314 150 - -NAME: 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 421.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: QLJODMDSTUBWDW-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 203.1939509 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 490 -78.95768 240 -79.95598 600 -80.96381 590 -85.02814 110 -94.97947 250 -96.95876 1000 -101.05945 630 -102.06278 50 -110.97453 140 -110.98396 210 -152.99469 90 -188.94827 60 -364.13156 70 -421.22803 70 -423.20667 80 - -NAME: 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 421.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: QLJODMDSTUBWDW-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 203.1939509 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 370 -78.95768 360 -79.95599 750 -80.96381 550 -85.02814 70 -94.97948 230 -96.95876 1000 -101.05945 500 -110.97451 120 -110.98396 140 -152.99471 80 - -NAME: 7-[2,6-dimethyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 421.2595520019531 -PRECURSORTYPE: [M-H]- -FORMULA: C24H38O6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: QLJODMDSTUBWDW-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 203.1939509 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 270 -78.9577 520 -79.95598 890 -80.96381 430 -94.97947 210 -96.95876 1000 -101.05945 230 -110.97445 100 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612854003906 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: Saccharolipids -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01237 70 -144.04413 410 -146.05977 730 -147.06317 60 -162.05478 280 -172.03917 1000 -173.04265 100 -190.04994 560 -191.05341 50 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612854003906 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: Saccharolipids -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01238 100 -116.04916 160 -144.04413 520 -146.05977 1000 -147.06314 90 -162.05478 360 -172.03918 390 -190.04996 140 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612854003906 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: Saccharolipids -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01238 260 -71.01237 90 -116.04916 1000 -117.05254 70 -119.04887 90 -128.04922 90 -131.03633 200 -144.04413 920 -145.04752 70 -146.05978 940 -147.06314 90 -162.05479 220 -172.03915 70 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Iridoid O-glycosides -INCHIKEY: VWHCJIZYMBSOMV-OROXWWDISA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC(OC)=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 261.2895212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -68.99674 220 -101.02299 1000 -123.04382 810 -164.04674 150 -190.02621 180 -205.04976 540 -206.05302 50 -207.0654 150 -223.06046 300 -265.07141 80 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Iridoid O-glycosides -INCHIKEY: VWHCJIZYMBSOMV-OROXWWDISA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC(OC)=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 261.2895212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -68.99677 490 -101.02304 1000 -105.03322 70 -123.04378 660 -147.04387 110 -149.02316 150 -164.04677 250 -175.00264 70 -190.02618 550 -205.04985 390 -207.06543 80 -223.06053 100 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 755.2404174804688 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: Iridoid O-glycosides -INCHIKEY: VWHCJIZYMBSOMV-OROXWWDISA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC(OC)=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 261.2895212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -68.99677 1000 -101.02305 380 -105.03319 120 -119.01247 120 -121.02808 100 -123.04375 220 -147.00751 70 -147.04391 110 -149.02319 310 -175.00262 440 -190.02626 430 - -NAME: methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Diterpenoids -INCHIKEY: FEMTVABTBAWCEK-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: 216.9024037 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0124 250 -215.10693 110 -253.12296 190 -271.13358 150 -285.14911 270 -303.15973 90 -359.18588 1000 -360.18927 210 -419.20703 250 -420.2106 60 - -NAME: methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Diterpenoids -INCHIKEY: FEMTVABTBAWCEK-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: 216.9024037 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01239 600 -187.11189 170 -215.10707 660 -216.11018 90 -227.14366 60 -243.13855 50 -253.12299 730 -254.12639 120 -271.13382 380 -272.13715 60 -285.14932 250 -303.15997 180 -327.16006 60 -359.18616 1000 -360.18951 220 - -NAME: methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 461.21807861328114 -PRECURSORTYPE: [M-H]- -FORMULA: C25H34O8 -Ontology: Diterpenoids -INCHIKEY: FEMTVABTBAWCEK-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: 216.9024037 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01749 150 -59.01239 1000 -172.0883 180 -187.11194 610 -188.11523 70 -200.08353 400 -215.10704 500 -216.11044 60 -227.14349 110 -238.09937 590 -239.1031 90 -243.1384 150 -253.12302 560 -254.12643 90 -269.1181 60 -271.13361 90 - -NAME: 3,6-diphenylcyclohexane-1,2-diol -PRECURSORMZ: 267.1390380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O2 -Ontology: Cyclohexanols -INCHIKEY: KIDYUEHQXIEBGK-UHFFFAOYSA-N -SMILES: OC1C(O)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.01028 100 -79.95594 260 -80.96376 270 -96.95868 150 -110.95663 560 -112.93587 1000 -156.90811 80 -189.88824 130 -265.14761 120 -266.151 90 -267.23279 120 -269.12149 80 -269.24838 90 - -NAME: 3,6-diphenylcyclohexane-1,2-diol -PRECURSORMZ: 267.1390380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O2 -Ontology: Cyclohexanols -INCHIKEY: KIDYUEHQXIEBGK-UHFFFAOYSA-N -SMILES: OC1C(O)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.01028 180 -78.98449 50 -79.95593 450 -80.96376 380 -96.95868 340 -110.95663 900 -111.92807 70 -112.93587 1000 -143.90027 50 -156.90811 50 -265.14749 50 -269.12158 70 - -NAME: 3,6-diphenylcyclohexane-1,2-diol -PRECURSORMZ: 267.1390380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O2 -Ontology: Cyclohexanols -INCHIKEY: KIDYUEHQXIEBGK-UHFFFAOYSA-N -SMILES: OC1C(O)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.01028 190 -76.95107 50 -78.98447 60 -79.95592 650 -80.96376 300 -95.93308 160 -96.95867 430 -98.95451 50 -110.95663 1000 -111.92809 70 -112.93587 480 -197.02693 60 - -NAME: methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 419.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O7 -Ontology: Diterpenoids -INCHIKEY: WBEFPLHFVLPKHQ-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01246 320 -215.10721 280 -253.12325 370 -254.12669 60 -271.13409 230 -285.14966 270 -286.15308 50 -303.16 140 -359.18652 1000 -360.18994 220 -419.20776 70 - -NAME: methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 419.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O7 -Ontology: Diterpenoids -INCHIKEY: WBEFPLHFVLPKHQ-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 690 -187.11197 390 -200.08336 90 -213.74324 60 -215.10727 970 -216.11052 130 -227.14371 100 -238.09962 110 -243.13893 120 -253.12323 1000 -254.12677 170 -271.13409 420 -272.13742 70 -285.14972 150 -289.14447 60 -299.16519 60 -303.16003 170 -359.18655 640 -360.19009 140 - -NAME: methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 419.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O7 -Ontology: Diterpenoids -INCHIKEY: WBEFPLHFVLPKHQ-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -55.01753 230 -59.01245 1000 -144.0569 70 -172.08842 290 -187.11206 680 -188.11545 70 -200.08362 560 -201.08844 50 -211.11232 60 -215.10728 420 -225.12807 80 -227.14383 100 -228.11507 60 -238.09964 830 -239.10291 130 -243.13867 130 -253.1232 490 -254.1266 80 -255.10223 50 -269.11801 60 -271.13403 60 - -NAME: (2-acetyloxy-3,6-diphenylcyclohexyl) acetate -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: Benzene and substituted derivatives -INCHIKEY: FUSHLLXGTXLRMJ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01246 130 -61.98697 220 -79.95602 90 -89.02308 80 -96.95879 410 -99.92448 100 -115.91946 80 -116.92731 110 -121.0283 70 -248.9388 70 -255.23288 480 -256.2363 70 -265.14786 580 -266.15128 80 -267.23303 120 -269.24866 320 -270.25208 60 -283.26425 130 -293.17911 60 -309.12762 50 -351.22107 660 -352.22443 130 -353.19794 1000 -353.34235 170 - -NAME: (2-acetyloxy-3,6-diphenylcyclohexyl) acetate -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: Benzene and substituted derivatives -INCHIKEY: FUSHLLXGTXLRMJ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 80 -61.98697 130 -79.95602 140 -96.95879 1000 -99.92448 80 -115.91948 50 -116.92734 80 -122.97453 50 -255.23291 190 -265.14789 240 -269.24869 130 -283.26434 50 -351.22092 230 -353.19751 290 -353.21777 60 - -NAME: (2-acetyloxy-3,6-diphenylcyclohexyl) acetate -PRECURSORMZ: 351.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O4 -Ontology: Benzene and substituted derivatives -INCHIKEY: FUSHLLXGTXLRMJ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(=O)C)C(C=2C=CC=CC2)CCC1C=3C=CC=CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 50 -61.98697 90 -79.95602 220 -96.95879 1000 -99.92446 60 -183.0112 60 - -NAME: methyl (2E)-3-[18-(acetyloxy)-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-12-yl]prop-2-enoate -PRECURSORMZ: 543.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O10 -Ontology: Steroid lactones -INCHIKEY: XWOZTQQJYJMHSX-DHZHZOJOSA-N -SMILES: O=C(OC)C=CC12COC(C)(C)C2C(O)C(OC(=O)C)C3(C)C1CCC4(C)C(OC(=O)C5OC543)C6=COC=C6 -RETENTIONTIME: -CCS: 239.4128534 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01244 480 -61.98695 1000 -67.01755 70 -71.01245 100 -73.02813 60 -83.04888 160 -93.03326 70 -100.9323 90 -101.02308 80 -101.05947 260 -111.04385 360 -113.05952 80 -115.91943 620 -116.91963 110 -123.04392 50 -129.05452 320 -130.94298 220 -192.04199 50 -226.05042 70 -241.03778 70 -242.04564 100 -259.09735 70 -266.04587 70 -310.10837 70 -311.11166 50 -311.12912 90 -322.10822 60 - -NAME: methyl (2E)-3-[18-(acetyloxy)-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-12-yl]prop-2-enoate -PRECURSORMZ: 543.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O10 -Ontology: Steroid lactones -INCHIKEY: XWOZTQQJYJMHSX-DHZHZOJOSA-N -SMILES: O=C(OC)C=CC12COC(C)(C)C2C(O)C(OC(=O)C)C3(C)C1CCC4(C)C(OC(=O)C5OC543)C6=COC=C6 -RETENTIONTIME: -CCS: 239.4128534 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 430 -61.98695 1000 -67.01756 60 -71.01246 80 -83.04888 210 -93.03325 80 -100.93232 80 -101.05948 210 -111.04386 310 -115.91943 800 -116.91962 160 -123.04395 50 -129.05452 110 -130.94298 80 -161.05978 60 -189.05487 60 -226.05049 60 -241.03789 80 -242.04564 90 -266.04584 70 -310.10852 50 -322.10815 50 - -NAME: methyl (2E)-3-[18-(acetyloxy)-7-(furan-3-yl)-17-hydroxy-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-12-yl]prop-2-enoate -PRECURSORMZ: 543.2235717773438 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O10 -Ontology: Steroid lactones -INCHIKEY: XWOZTQQJYJMHSX-DHZHZOJOSA-N -SMILES: O=C(OC)C=CC12COC(C)(C)C2C(O)C(OC(=O)C)C3(C)C1CCC4(C)C(OC(=O)C5OC543)C6=COC=C6 -RETENTIONTIME: -CCS: 239.4128534 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 360 -61.98695 1000 -67.01756 70 -71.01245 50 -83.04887 360 -93.03326 100 -99.92445 70 -100.93231 70 -101.05947 120 -111.04388 160 -115.91944 770 -116.91962 150 -161.05978 60 -189.05482 80 -266.04596 60 - -NAME: 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide -PRECURSORMZ: 465.2718505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38N4O6 -Ontology: Dipeptides -INCHIKEY: YHEIGYJZSXWHJB-MKICQXMISA-N -SMILES: O=C(C=CC=CC(O)C(O)C)N1CCCC1C(=O)N(C)C(C(=O)N(C)C(C(=N)O)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.03313 110 -83.04877 90 -127.04991 1000 -223.10812 80 -311.2084 60 -421.24548 90 - -NAME: 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide -PRECURSORMZ: 465.2718505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38N4O6 -Ontology: Dipeptides -INCHIKEY: YHEIGYJZSXWHJB-MKICQXMISA-N -SMILES: O=C(C=CC=CC(O)C(O)C)N1CCCC1C(=O)N(C)C(C(=O)N(C)C(C(=N)O)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03313 110 -83.04877 90 -101.07063 60 -127.04991 1000 - -NAME: 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide -PRECURSORMZ: 465.2718505859375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H38N4O6 -Ontology: Dipeptides -INCHIKEY: YHEIGYJZSXWHJB-MKICQXMISA-N -SMILES: O=C(C=CC=CC(O)C(O)C)N1CCCC1C(=O)N(C)C(C(=O)N(C)C(C(=N)O)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -69.03313 120 -83.04877 70 -101.0706 80 -127.04991 1000 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.20281982421886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: FSTIKTPQGMHLFJ-AIECACTBSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -55.01752 130 -57.03318 160 -59.01244 400 -69.03322 110 -71.01246 460 -72.99174 1000 -73.02813 260 -83.01249 160 -85.02814 680 -87.00741 190 -95.01252 70 -97.02816 70 -99.00742 100 -101.02307 510 -111.00748 60 -112.01525 70 -113.02312 600 -123.04393 80 -125.02322 80 -185.11743 250 -347.17081 350 -348.17422 60 -461.20291 220 -462.20612 50 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.20281982421886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: FSTIKTPQGMHLFJ-AIECACTBSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -55.01752 270 -57.03317 290 -59.01244 740 -69.03321 180 -71.01247 700 -72.99172 1000 -73.02811 400 -83.01247 290 -85.02814 1000 -85.99958 70 -87.00738 230 -95.01254 110 -97.02821 90 -99.00748 120 -101.02312 560 -108.02037 50 -111.00747 120 -112.01532 100 -113.0231 490 -123.0439 90 -125.02316 70 -185.11752 280 -347.17099 90 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.20281982421886 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: FSTIKTPQGMHLFJ-AIECACTBSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01753 510 -57.03318 410 -59.01245 1000 -69.03322 210 -71.01247 740 -72.99173 800 -73.02811 320 -83.01251 310 -85.02815 660 -85.99959 80 -87.00739 180 -95.0125 70 -97.0282 70 -99.00743 60 -101.02315 170 -111.00745 120 -113.02311 110 - -NAME: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0?,?]undec-2-en-9-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Tertiary alcohols -INCHIKEY: LUADJIBUFOIMNV-UHFFFAOYSA-N -SMILES: O=C1CC2(C3=CCC(C)C3CC1(O)C2(C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -175.90874 240 -176.90808 620 -178.9102 170 -184.0009 290 -184.50351 70 -219.13853 1000 -220.14183 150 -248.07985 350 -248.58148 100 -249.14944 170 -251.16498 130 - -NAME: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0?,?]undec-2-en-9-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Tertiary alcohols -INCHIKEY: LUADJIBUFOIMNV-UHFFFAOYSA-N -SMILES: O=C1CC2(C3=CCC(C)C3CC1(O)C2(C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -79.95599 60 -146.89738 120 -161.09616 60 -175.90874 240 -176.90811 610 -176.99306 50 -178.9102 180 -184.00092 660 -184.50262 120 -219.13853 1000 -220.14183 150 -248.07988 70 -249.14948 90 -251.16495 70 - -NAME: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0?,?]undec-2-en-9-one -PRECURSORMZ: 249.1496124267578 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O3 -Ontology: Tertiary alcohols -INCHIKEY: LUADJIBUFOIMNV-UHFFFAOYSA-N -SMILES: O=C1CC2(C3=CCC(C)C3CC1(O)C2(C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.03318 60 -59.01247 60 -69.03321 70 -79.95601 500 -97.02817 180 -107.04896 70 -123.04394 80 -132.91805 70 -144.89011 60 -145.88963 160 -145.89795 390 -146.89735 1000 -148.89948 270 -161.09615 150 -163.1118 70 -171.9826 70 -175.90869 180 -176.90816 450 -176.99306 80 -177.09116 60 -177.12753 70 -178.9102 130 -184.00092 680 -184.50258 120 -184.99821 50 -201.12784 120 -203.14346 50 -219.13857 620 -220.14183 90 - -NAME: (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0?,?.0?,?.0??,??]nonadec-18-en-13-ol -PRECURSORMZ: 427.3217468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O3 -Ontology: Ergostane steroids -INCHIKEY: VXOZCESVZIRHCJ-LNSUSAKYSA-N -SMILES: OC1CCC2(C)C3CCC4(C)C(CCC4C53OOC2(C=C5)C1)C(C=CC(C)C(C)C)C -RETENTIONTIME: -CCS: 224.8228007 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -57.03312 50 -59.01238 480 -61.98688 1000 -71.01238 80 -79.95596 60 -80.96379 60 -83.04881 120 -87.00729 70 -89.02294 120 -90.93211 100 -92.92656 330 -94.92362 100 -96.95867 300 -99.92434 250 -100.9322 120 -103.91882 160 -115.91933 550 -116.92716 140 -119.94558 330 -121.02815 920 -121.94268 110 -122.03152 60 -130.94289 70 -154.94623 70 -158.9379 70 -160.84087 110 -162.83781 60 -172.95699 60 -177.09094 70 -179.83582 140 -211.82593 90 -221.84674 70 -248.07953 80 -253.21698 110 -255.23256 570 -256.23593 90 -283.26392 290 -284.2673 210 -299.02603 80 -311.16827 380 -343.77725 50 -355.26419 50 -357.01404 50 -357.27933 50 -362.1496 110 -371.29495 120 -383.2952 50 -409.31039 130 -425.25748 80 -426.26022 200 -427.0307 90 -427.3201 140 -429.33609 140 - -NAME: (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0?,?.0?,?.0??,??]nonadec-18-en-13-ol -PRECURSORMZ: 427.3217468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O3 -Ontology: Ergostane steroids -INCHIKEY: VXOZCESVZIRHCJ-LNSUSAKYSA-N -SMILES: OC1CCC2(C)C3CCC4(C)C(CCC4C53OOC2(C=C5)C1)C(C=CC(C)C(C)C)C -RETENTIONTIME: -CCS: 224.8228007 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -59.01238 420 -61.98688 1000 -71.01236 80 -79.9559 110 -80.96376 70 -83.04879 100 -87.00725 50 -89.02296 110 -90.93212 80 -92.92657 250 -94.92365 70 -94.97934 50 -96.95866 490 -99.92434 360 -100.92447 70 -100.93219 90 -103.91878 140 -115.91933 520 -116.92712 150 -119.94562 170 -121.02813 600 -121.94265 50 -124.89332 50 -154.94601 90 -159.89246 60 -160.84073 90 -162.89241 60 -164.90349 50 -177.09103 70 -179.83583 100 -184.00067 70 -194.82298 50 -211.82603 60 -213.84032 50 -255.23253 380 -282.9949 60 -283.26389 180 -284.26736 130 -311.16837 330 -347.07434 70 -371.2948 50 -426.26093 70 - -NAME: (1S,2R,5R,6R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0?,?.0?,?.0??,??]nonadec-18-en-13-ol -PRECURSORMZ: 427.3217468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H44O3 -Ontology: Ergostane steroids -INCHIKEY: VXOZCESVZIRHCJ-LNSUSAKYSA-N -SMILES: OC1CCC2(C)C3CCC4(C)C(CCC4C53OOC2(C=C5)C1)C(C=CC(C)C(C)C)C -RETENTIONTIME: -CCS: 224.8228007 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01238 310 -61.98689 1000 -79.05388 70 -79.95592 260 -80.96376 70 -83.04879 60 -89.02299 80 -90.9321 60 -92.92657 120 -96.95866 520 -99.92435 460 -100.92451 80 -100.93217 70 -103.91882 50 -115.91934 450 -116.92716 130 -121.02815 170 -134.89333 60 -154.94612 100 -160.84081 60 -183.01096 230 -184.00072 70 -194.82309 60 -311.1683 70 - -NAME: 1-Pentanone, 3-hydroxy-1,5-diphenyl- -PRECURSORMZ: 253.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJUWGGININGVSC-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 177.3976187 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -235.11212 210 -253.2169 320 -254.22025 50 -255.23251 1000 - -NAME: 1-Pentanone, 3-hydroxy-1,5-diphenyl- -PRECURSORMZ: 253.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJUWGGININGVSC-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 177.3976187 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -157.06458 100 -235.11218 180 -253.2169 230 -255.2325 1000 - -NAME: 1-Pentanone, 3-hydroxy-1,5-diphenyl- -PRECURSORMZ: 253.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJUWGGININGVSC-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)CC(O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 177.3976187 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01238 120 -79.95591 1000 -80.96376 140 -83.04883 50 -89.02296 110 -94.97936 100 -96.95866 450 -99.9243 310 -119.04888 260 -129.06955 90 -134.89325 60 -136.89037 270 -148.89931 160 -157.06458 400 -159.04388 200 -161.88449 110 -177.90202 60 -179.85873 210 -180.85886 510 -182.86115 70 -184.00069 240 -197.02692 200 -217.10147 70 -217.8495 90 -255.23262 220 - -NAME: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XAFJIIZCMNHLRS-UHFFFAOYSA-N -SMILES: O=C1OC2CC3(C)C(O)C(=O)C=C(C)C3CC2C1=C -RETENTIONTIME: -CCS: 167.7507198 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -69.03313 50 -71.01236 310 -97.02804 50 -157.10095 70 -169.10103 60 -171.11671 100 -172.08815 190 -183.08037 70 -184.08833 180 -187.11168 600 -188.11516 70 -189.12738 150 -197.09615 70 -199.11179 1000 -200.11513 140 -202.09898 150 -215.1069 130 -217.12242 690 -218.12582 100 -243.10214 130 -261.11267 360 -262.11633 50 - -NAME: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XAFJIIZCMNHLRS-UHFFFAOYSA-N -SMILES: O=C1OC2CC3(C)C(O)C(=O)C=C(C)C3CC2C1=C -RETENTIONTIME: -CCS: 167.7507198 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -69.03312 120 -71.01237 660 -97.02802 80 -123.04378 80 -137.05945 50 -157.10094 150 -169.10098 110 -171.08023 80 -171.11661 130 -172.08826 400 -173.09602 80 -183.08034 270 -184.08846 350 -185.09607 110 -187.11177 660 -188.11514 70 -189.12746 130 -197.09613 140 -199.11191 1000 -200.11514 150 -202.09886 160 -215.10693 120 -216.10977 60 -217.12262 440 -243.10201 70 -261.11282 90 - -NAME: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XAFJIIZCMNHLRS-UHFFFAOYSA-N -SMILES: O=C1OC2CC3(C)C(O)C(=O)C=C(C)C3CC2C1=C -RETENTIONTIME: -CCS: 167.7507198 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -69.03316 190 -71.01237 1000 -121.06459 50 -144.05681 60 -157.06462 50 -157.10095 160 -169.10103 70 -171.08026 170 -172.08821 190 -173.09618 60 -183.08047 980 -184.08852 220 -185.09607 240 -187.11172 310 -197.09622 130 -199.11191 200 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1089.5123291015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O24 -Ontology: Triterpene saponins -INCHIKEY: CJFSVYYGNWQUMQ-DBWNCVFDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.01249 60 -85.02816 1000 -87.00739 90 -89.02308 740 -95.01255 440 -101.02312 720 -113.02314 710 -119.03374 310 -139.00246 250 -161.04443 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1089.5123291015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O24 -Ontology: Triterpene saponins -INCHIKEY: CJFSVYYGNWQUMQ-DBWNCVFDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -83.01246 80 -85.02816 1000 -87.00742 90 -89.02306 530 -95.01255 540 -101.02309 500 -113.02312 580 -119.03373 100 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1089.5123291015623 -PRECURSORTYPE: [M-H]- -FORMULA: C52H82O24 -Ontology: Triterpene saponins -INCHIKEY: CJFSVYYGNWQUMQ-DBWNCVFDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -83.01249 50 -85.02816 1000 -95.01254 400 -101.02312 80 -113.02316 100 -219.54538 70 - -NAME: 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: KLKLIUIRQAMTAJ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C(C(=O)C=3C(O)=CC(O)=CC3O)C(C4=CC=C(O)C=C4)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 244.5162203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.02323 1000 -126.02653 50 -151.00264 240 -197.0601 130 -217.0137 220 -295.06116 100 -309.04047 70 -343.04584 50 -371.0925 60 - -NAME: 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: KLKLIUIRQAMTAJ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C(C(=O)C=3C(O)=CC(O)=CC3O)C(C4=CC=C(O)C=C4)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 244.5162203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03318 100 -65.00189 50 -107.01257 80 -125.02319 1000 -126.0264 60 -146.03625 80 -151.00266 270 -197.06004 160 -217.01373 240 - -NAME: 3-[1,1-bis(4-hydroxyphenyl)-3-oxo-3-(2,4,6-trihydroxyphenyl)propan-2-yl]-5,7-dihydroxychromen-4-one -PRECURSORMZ: 541.114013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: KLKLIUIRQAMTAJ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C(C(=O)C=3C(O)=CC(O)=CC3O)C(C4=CC=C(O)C=C4)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 244.5162203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03319 600 -63.02266 80 -65.00192 430 -83.0125 270 -93.03326 130 -94.97949 70 -107.01259 290 -117.03336 80 -119.04908 110 -125.02321 1000 -133.02835 60 -145.02844 90 -146.03625 110 -151.00259 230 -161.02347 120 -176.01064 60 -189.01854 60 -197.06013 270 -217.01364 150 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2561950683594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: Alpha amino acids and derivatives -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -98.0597 150 -110.05969 50 -155.11768 60 -165.1021 70 -167.11771 90 -210.12396 50 -227.15056 290 -237.16026 290 -248.17624 60 -249.16035 370 -250.16383 50 -261.1604 70 -266.18701 130 -279.17087 50 -309.19266 1000 -310.19601 160 -321.19263 230 -339.20303 190 -348.22873 150 -391.23453 190 -403.23444 70 -421.24521 60 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2561950683594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: Alpha amino acids and derivatives -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -98.05965 280 -108.04404 80 -110.05968 110 -141.06558 60 -155.11768 410 -165.10208 150 -167.11769 200 -182.11748 140 -210.12378 120 -213.61728 60 -227.15057 1000 -228.15425 100 -231.14958 70 -237.16019 260 -248.17612 90 -249.16042 120 -266.18707 110 -309.19272 390 -310.19601 70 -321.19257 70 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2561950683594 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: Alpha amino acids and derivatives -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -83.06003 90 -98.05969 530 -100.07532 160 -108.04401 140 -110.05965 110 -111.01852 190 -130.09715 240 -140.08157 280 -141.06563 160 -155.11772 440 -169.0845 300 -170.09247 70 -209.13991 60 -227.15057 1000 -228.15424 60 - -NAME: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: IAYQFYAFBVYKJZ-QYBPNEJCSA-N -SMILES: O=C1OC2C=C(C)CCC=C(CO)CC(O)C2C1=C -RETENTIONTIME: -CCS: 159.7790035 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.0331 210 -69.03311 120 -71.04877 60 -81.03313 410 -83.04878 250 -84.02021 1000 -85.02803 570 -95.04878 110 -97.02802 110 -99.04366 580 -107.04874 50 -110.03589 50 -111.0437 180 -121.06446 50 -121.10088 170 -125.05936 60 -131.08525 50 -133.06453 50 -149.09592 60 -151.07518 80 -173.09599 60 -173.1324 50 -175.11171 60 -183.11682 100 -189.1274 120 -191.14305 50 -201.12749 290 -219.13823 70 -263.12839 100 -265.14749 60 - -NAME: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: IAYQFYAFBVYKJZ-QYBPNEJCSA-N -SMILES: O=C1OC2C=C(C)CCC=C(CO)CC(O)C2C1=C -RETENTIONTIME: -CCS: 159.7790035 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01746 70 -57.03309 220 -69.03312 130 -71.04877 70 -81.03312 430 -83.04876 270 -84.0202 1000 -85.02801 390 -95.04878 110 -96.95861 60 -97.02805 70 -99.04366 300 -107.04876 50 -111.04369 110 -121.10088 60 -201.12749 90 - -NAME: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: IAYQFYAFBVYKJZ-QYBPNEJCSA-N -SMILES: O=C1OC2C=C(C)CCC=C(CO)CC(O)C2C1=C -RETENTIONTIME: -CCS: 159.7790035 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -55.01749 210 -57.03311 280 -69.03311 270 -81.03312 490 -83.04877 340 -84.02021 1000 -85.02803 210 -95.04878 100 -96.95866 190 -99.04372 50 - -NAME: ophiocordin -PRECURSORMZ: 549.1514892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H26N2O10 -Ontology: Benzophenones -INCHIKEY: XYUFCXJZFZPEJD-XMSQKQJNSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 264.4211437 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02803 60 -153.01805 290 -163.00243 600 -178.9975 60 -211.03905 1000 -212.04263 130 -229.04993 310 -231.11311 700 -232.11668 90 -255.02943 390 -256.0329 60 -273.04019 70 - -NAME: ophiocordin -PRECURSORMZ: 549.1514892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H26N2O10 -Ontology: Benzophenones -INCHIKEY: XYUFCXJZFZPEJD-XMSQKQJNSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 264.4211437 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -91.01748 120 -109.02807 210 -111.00736 70 -119.01244 60 -135.00737 60 -153.01805 300 -163.00249 470 -211.03915 1000 -212.04274 130 -229.04991 260 -231.11317 480 -232.11665 50 -255.0294 110 - -NAME: ophiocordin -PRECURSORMZ: 549.1514892578125 -PRECURSORTYPE: [M-H]- -FORMULA: C28H26N2O10 -Ontology: Benzophenones -INCHIKEY: XYUFCXJZFZPEJD-XMSQKQJNSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 264.4211437 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -65.00182 130 -65.03819 130 -67.01746 120 -91.01747 1000 -93.03313 100 -109.02808 590 -111.00738 100 -118.02841 230 -119.01245 190 -120.04407 110 -153.01797 150 -159.05505 170 -160.06317 110 -163.00244 250 -167.04898 170 -211.03923 840 -212.04271 100 -229.04988 90 -231.1132 120 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Phenolic glycosides -INCHIKEY: FKMASXTUONWHBB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.04879 120 -163.03879 60 -181.04944 160 -225.07607 1000 -226.07935 110 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Phenolic glycosides -INCHIKEY: FKMASXTUONWHBB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -93.0331 70 -106.04091 70 -107.04878 900 -108.05214 60 -121.02811 150 -135.04373 90 -163.0388 310 -179.03381 50 -181.04944 450 -225.0761 1000 -226.07936 110 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 493.1715393066406 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: Phenolic glycosides -INCHIKEY: FKMASXTUONWHBB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -72.99162 60 -93.0331 80 -106.04096 120 -107.04879 1000 -108.05214 60 -119.04878 160 -121.02805 140 -134.03595 60 -135.04381 350 -163.03877 280 -181.04959 70 - -NAME: (Z)-2-octylpent-2-enedioic acid -PRECURSORMZ: 241.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H22O4 -Ontology: Medium-chain fatty acids -INCHIKEY: NIXDINZDFZJZHG-LUAWRHEFSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -197.15398 1000 -198.15736 130 - -NAME: (Z)-2-octylpent-2-enedioic acid -PRECURSORMZ: 241.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H22O4 -Ontology: Medium-chain fatty acids -INCHIKEY: NIXDINZDFZJZHG-LUAWRHEFSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -197.15398 1000 -198.15755 130 - -NAME: (Z)-2-octylpent-2-enedioic acid -PRECURSORMZ: 241.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C13H22O4 -Ontology: Medium-chain fatty acids -INCHIKEY: NIXDINZDFZJZHG-LUAWRHEFSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 114 -50.03127 100 -51.48182 80 -52.35307 150 -52.59828 70 -52.89677 110 -53.55084 120 -54.02703 70 -55.33189 80 -56.46611 60 -56.70698 70 -56.71545 140 -57.03555 120 -57.68462 130 -58.30014 110 -58.53208 90 -58.93112 120 -59.01255 180 -59.60994 120 -61.06755 110 -63.14322 120 -64.55377 60 -64.7503 70 -66.07751 110 -66.52488 140 -66.82782 120 -67.02927 60 -68.60188 70 -68.96549 70 -71.01257 130 -71.18387 120 -71.67715 120 -74.98943 720 -75.76358 130 -77.68353 140 -77.75819 130 -79.48772 140 -79.85144 130 -80.14471 60 -81.84208 120 -82.65836 70 -83.46056 120 -83.66548 60 -85.01083 100 -85.26495 110 -91.02049 180 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-NAME: 7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: VNOMXNULTAUIDL-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC(=O)C(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.20682 350 -272.20999 70 -315.19653 1000 -316.19958 210 -317.21277 100 - -NAME: 7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: VNOMXNULTAUIDL-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC(=O)C(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -203.14333 50 -255.17542 70 -271.20682 1000 -272.21002 200 -315.19656 710 -316.19965 140 -317.21259 90 - -NAME: 7-ethenyl-1,4a,7-trimethyl-6-oxo-2,3,4,8,8a,9,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Diterpenoids -INCHIKEY: VNOMXNULTAUIDL-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC(=O)C(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -81.03321 70 -97.06459 90 -149.09605 110 -161.09621 70 -163.11198 650 -175.11189 370 -203.14348 210 -219.57346 120 -243.17517 300 -253.196 50 -255.17551 690 -256.1814 60 -269.19119 320 -271.20685 1000 -272.21017 120 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: Stilbenes -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -257.15439 60 -293.15445 320 -294.15808 60 -305.15439 1000 -306.1579 180 -349.14429 70 -363.23264 540 -364.23627 120 -407.22232 80 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: Stilbenes -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -159.04407 60 -257.15457 70 -293.15463 400 -294.15799 70 -305.1546 1000 -306.15802 190 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: Stilbenes -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -147.04405 60 -159.04411 1000 -160.04733 80 -171.04419 90 -187.07565 120 -199.07561 70 -201.09138 50 -249.09186 50 -250.09976 60 -293.15466 150 -305.15442 280 -306.15768 50 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: TVHDZSRRHQKNEZ-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: 176.6815164 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.21704 1000 -302.22058 200 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: TVHDZSRRHQKNEZ-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: 176.6815164 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.2171 1000 -302.22067 210 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: TVHDZSRRHQKNEZ-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: 176.6815164 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -219.56781 310 -301.21698 1000 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecan-5-ol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: LZAZGDZVFQSCFO-UHFFFAOYSA-N -SMILES: OCC1CC23CCC4C(O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 175.9102958 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95879 160 -220.14638 120 -221.1541 280 -236.105 240 -247.17007 50 -289.18109 350 -290.18448 1000 -291.16061 90 -291.19812 370 -292.20117 80 -293.17877 550 -293.21088 120 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecan-5-ol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: LZAZGDZVFQSCFO-UHFFFAOYSA-N -SMILES: OCC1CC23CCC4C(O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 175.9102958 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03318 60 -59.01245 110 -79.95599 80 -96.95879 1000 -192.11496 50 -220.14644 340 -221.15417 600 -236.10515 230 -245.19096 60 -246.19435 110 -247.17014 70 -274.88089 90 -275.16528 70 -289.18091 250 -289.21756 50 -290.18442 730 -291.16046 60 -291.19772 370 -292.20068 70 -293.17877 520 -293.21088 110 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecan-5-ol -PRECURSORMZ: 291.2329406738281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: LZAZGDZVFQSCFO-UHFFFAOYSA-N -SMILES: OCC1CC23CCC4C(O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: 175.9102958 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 70 -79.95599 140 -96.95879 1000 -177.09106 60 -205.12283 100 -220.14648 250 -221.15427 300 -274.88095 70 - -NAME: (2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: DVWKMCPPEMUHBE-RAGYRXETSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC3=C(OC)C=C(C=C3C2CO)CCCOC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 238.0952796 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -55.01754 60 -59.01246 600 -71.01247 440 -73.02815 190 -83.01252 140 -85.02818 250 -87.00743 100 -89.02308 120 -99.00746 70 -101.02309 510 -113.02313 190 -270.08984 90 -281.08173 160 -282.08945 220 -283.09695 110 -295.09735 110 -296.10486 90 -314.11603 220 -315.12332 150 -326.116 540 -327.12326 460 -328.12708 80 -329.13937 880 -330.14291 170 -341.13913 690 -342.14273 140 -343.11893 100 -355.11859 260 -356.12326 70 -369.13358 70 -473.1452 130 -476.16898 630 -477.17188 160 -488.16873 410 -489.17194 110 -491.1926 1000 -492.19547 260 -503.19235 290 -504.19604 80 - -NAME: (2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: DVWKMCPPEMUHBE-RAGYRXETSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC3=C(OC)C=C(C=C3C2CO)CCCOC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 238.0952796 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -55.01757 70 -59.01246 1000 -71.01246 570 -73.02816 180 -83.01251 130 -85.02818 270 -87.00744 90 -89.02309 180 -101.02309 410 -113.02318 140 -121.02837 90 -213.07182 230 -269.08194 80 -270.08969 130 -281.08182 660 -282.08905 340 -283.0976 290 -293.08224 200 -295.09741 170 -296.10428 90 -299.0925 130 -311.09265 140 -314.11612 500 -315.12296 310 -326.11594 650 -327.12311 420 -329.13974 340 -341.13916 70 -343.11871 160 -355.11871 250 -473.14566 270 -476.16907 190 - -NAME: (2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2028198242188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: DVWKMCPPEMUHBE-RAGYRXETSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC3=C(OC)C=C(C=C3C2CO)CCCOC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 238.0952796 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01753 70 -59.01246 1000 -71.01247 450 -85.02817 140 -101.02309 50 -121.02834 260 -159.04414 60 -238.06303 60 -255.06628 50 -267.06598 140 -268.07397 190 -269.08179 230 -280.07391 70 -281.08154 140 -282.08871 90 -283.0975 220 -299.09244 180 -311.09253 140 - -NAME: 4-amino-5-(5-hydroxy-2',6-dimethyl-5'-prop-1-en-2-ylspiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclopentane]-2-yl)oxy-5-oxopentanoic acid -PRECURSORMZ: 380.2078552246094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H31NO6 -Ontology: Glutamic acid and derivatives -INCHIKEY: RMFZYEBIQCUWPE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(N)C(=O)OC1C2OC2(C)C(O)CC13C(C(=C)C)CCC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -128.0341 1000 - -NAME: 4-amino-5-(5-hydroxy-2',6-dimethyl-5'-prop-1-en-2-ylspiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclopentane]-2-yl)oxy-5-oxopentanoic acid -PRECURSORMZ: 380.2078552246094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H31NO6 -Ontology: Glutamic acid and derivatives -INCHIKEY: RMFZYEBIQCUWPE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(N)C(=O)OC1C2OC2(C)C(O)CC13C(C(=C)C)CCC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -128.03404 1000 - -NAME: 4-amino-5-(5-hydroxy-2',6-dimethyl-5'-prop-1-en-2-ylspiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclopentane]-2-yl)oxy-5-oxopentanoic acid -PRECURSORMZ: 380.2078552246094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H31NO6 -Ontology: Glutamic acid and derivatives -INCHIKEY: RMFZYEBIQCUWPE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(N)C(=O)OC1C2OC2(C)C(O)CC13C(C(=C)C)CCC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -128.03406 1000 - -NAME: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one -PRECURSORMZ: 279.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O4 -Ontology: Macrolides and analogues -INCHIKEY: KQNZDYYTLMIZCT-SWGFJCPHSA-N -SMILES: O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 -RETENTIONTIME: -CCS: 174.7495066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03318 70 -59.01245 60 -83.01249 60 -96.95879 120 -105.06967 50 -109.0282 790 -111.04388 50 -121.02827 100 -121.06466 70 -139.03889 270 -173.1326 120 -191.14336 60 -199.16963 60 -206.90547 50 -217.15927 370 -218.16258 60 -233.15439 70 -235.17006 50 -261.14951 210 -279.16074 1000 -279.23285 210 -280.16412 160 -281.2485 760 - -NAME: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one -PRECURSORMZ: 279.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O4 -Ontology: Macrolides and analogues -INCHIKEY: KQNZDYYTLMIZCT-SWGFJCPHSA-N -SMILES: O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 -RETENTIONTIME: -CCS: 174.7495066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03318 70 -59.01245 60 -81.03322 60 -83.01247 50 -96.95879 310 -105.06968 60 -108.0204 60 -109.0282 1000 -110.03152 50 -111.04382 90 -121.02826 80 -121.0646 50 -139.03885 370 -173.13264 70 -217.15923 130 -261.14948 160 -279.16077 340 -279.2327 50 -280.16409 60 -281.24841 230 - -NAME: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one -PRECURSORMZ: 279.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O4 -Ontology: Macrolides and analogues -INCHIKEY: KQNZDYYTLMIZCT-SWGFJCPHSA-N -SMILES: O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 -RETENTIONTIME: -CCS: 174.7495066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.0332 80 -59.01247 70 -79.95599 150 -81.03323 230 -83.01248 50 -83.0489 60 -96.95878 660 -108.02042 200 -109.02819 1000 -110.03156 60 -111.04385 200 -137.02325 70 -139.03888 330 -164.89449 90 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 903.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C40H56O23 -Ontology: Lignan glycosides -INCHIKEY: NONWRJXAJGEWOR-GMTLTCSKSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -71.01246 950 -73.02811 110 -83.0125 60 -85.02815 150 -87.00744 70 -89.02307 770 -95.0125 70 -97.02818 110 -101.02309 730 -113.02312 420 -119.03368 270 -125.02319 380 -131.03381 110 -143.0338 90 -161.04451 140 -166.02612 160 -181.04967 1000 -182.05302 80 -221.06606 110 -245.06635 60 -402.13193 190 -417.15564 510 -418.15918 110 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 903.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C40H56O23 -Ontology: Lignan glycosides -INCHIKEY: NONWRJXAJGEWOR-GMTLTCSKSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -69.03321 60 -71.01245 770 -73.02813 120 -83.01253 60 -85.02814 210 -87.00743 60 -89.02308 300 -95.01251 70 -97.02821 110 -101.02309 370 -113.02312 220 -119.03363 60 -125.02319 220 -166.02618 530 -181.0497 1000 -182.05304 80 -387.10822 230 -402.13196 120 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[4-[3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 903.31396484375 -PRECURSORTYPE: [M-H]- -FORMULA: C40H56O23 -Ontology: Lignan glycosides -INCHIKEY: NONWRJXAJGEWOR-GMTLTCSKSA-N -SMILES: OCC1OC(OC2=C(OC)C=C(C=C2OC)C3OCC4C(OCC34)C5=CC(OC)=C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(OC)=C5)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -69.03317 80 -71.01246 520 -73.02813 70 -83.01255 50 -85.02815 200 -95.0125 60 -97.02814 70 -101.02309 70 -109.02822 50 -123.00752 70 -125.02316 90 -137.02328 210 -151.00261 570 -166.02617 1000 -177.01849 80 -181.0497 210 -387.10803 90 - -NAME: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-5-oxido-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium -PRECURSORMZ: 495.2864379882812 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40N2O5 -Ontology: Emetine alkaloids -INCHIKEY: SSQAXSNCMRBPGJ-UHFFFAOYSA-N -SMILES: O=N12CCC3=CC(OC)=C(OC)C=C3C2CC(CC4NCCC5=CC(OC)=C(OC)C=C54)C(CC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 90 -61.98696 70 -78.9577 70 -79.95599 130 -94.97949 1000 -96.95879 790 -96.97525 60 -110.95676 120 -110.9745 820 -115.91947 230 -121.02827 50 -130.94296 80 -152.99471 60 -171.10172 60 -171.98254 70 -329.23322 70 - -NAME: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-5-oxido-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium -PRECURSORMZ: 495.2864379882812 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40N2O5 -Ontology: Emetine alkaloids -INCHIKEY: SSQAXSNCMRBPGJ-UHFFFAOYSA-N -SMILES: O=N12CCC3=CC(OC)=C(OC)C=C3C2CC(CC4NCCC5=CC(OC)=C(OC)C=C54)C(CC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 100 -61.98695 80 -78.95769 130 -79.95599 230 -94.97948 1000 -96.95879 880 -96.97526 50 -99.92447 70 -110.95673 120 -110.97449 810 -115.91946 290 -116.92724 50 -152.99471 60 -171.10165 60 -171.98257 100 - -NAME: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-5-oxido-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-5-ium -PRECURSORMZ: 495.2864379882812 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40N2O5 -Ontology: Emetine alkaloids -INCHIKEY: SSQAXSNCMRBPGJ-UHFFFAOYSA-N -SMILES: O=N12CCC3=CC(OC)=C(OC)C=C3C2CC(CC4NCCC5=CC(OC)=C(OC)C=C54)C(CC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 100 -61.98696 80 -78.9577 240 -79.95599 700 -80.96384 60 -94.97949 990 -95.95091 50 -96.95879 1000 -96.97522 50 -99.92447 180 -108.02039 60 -110.95679 100 -110.97451 780 -115.91946 310 -116.92728 70 - -NAME: (4R,8S)-17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 371.0327758789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H13ClO6 -Ontology: Xanthones -INCHIKEY: POXKBPUNCDMQMW-YLVJLNSGSA-N -SMILES: O=C1C=2C(OC=3C=C4OC5OC=CC5C4=C(OC)C13)=CC=C(Cl)C2OC -RETENTIONTIME: -CCS: 185.1019261 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01244 70 -61.98697 80 -71.01246 50 -89.04148 70 -223.0278 80 -255.0298 60 -266.02194 100 -284.99576 80 -287.01132 60 -294.01712 100 -295.0246 100 -296.0314 70 -300.01901 60 -300.99045 60 -309.00439 50 -313.07159 100 -313.99869 360 -314.97015 180 -317.02173 80 -327.00653 100 -327.9801 60 -328.01422 360 -328.98581 400 -329.02063 210 -329.99319 1000 -338.02878 50 -339.034 60 -341.0665 200 -342.96509 140 -343.00116 140 -343.03702 60 -345.01703 440 -355.02475 120 -356.98117 70 -357.01514 70 -357.98801 120 -360.00412 160 -360.97565 80 -370.99609 120 -371.03256 240 -373.01144 420 - -NAME: (4R,8S)-17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 371.0327758789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H13ClO6 -Ontology: Xanthones -INCHIKEY: POXKBPUNCDMQMW-YLVJLNSGSA-N -SMILES: O=C1C=2C(OC=3C=C4OC5OC=CC5C4=C(OC)C13)=CC=C(Cl)C2OC -RETENTIONTIME: -CCS: 185.1019261 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -59.01247 70 -61.98695 80 -71.01246 80 -89.04144 80 -214.27037 70 -223.02769 100 -235.03978 160 -238.02663 100 -250.02682 60 -255.02969 180 -263.03455 70 -264.04236 80 -266.02203 340 -267.02957 70 -269.04572 140 -271.98798 80 -284.99588 260 -286.00302 90 -286.97525 70 -294.01678 130 -295.0246 200 -296.03098 130 -299.98303 130 -300.99063 280 -312.99115 160 -313.07172 60 -313.9989 340 -314.97009 1000 -317.02222 80 -327.00653 140 -327.97839 70 -328.01398 230 -328.9856 650 -329.02036 70 -329.99344 730 -339.03619 60 -340.00168 80 -340.98511 60 -341.06616 50 -342.96457 140 -343.0014 100 -345.0173 140 -355.02502 50 -360.00476 80 -360.97568 50 -373.01193 60 - -NAME: (4R,8S)-17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 371.0327758789062 -PRECURSORTYPE: [M-H]- -FORMULA: C19H13ClO6 -Ontology: Xanthones -INCHIKEY: POXKBPUNCDMQMW-YLVJLNSGSA-N -SMILES: O=C1C=2C(OC=3C=C4OC5OC=CC5C4=C(OC)C13)=CC=C(Cl)C2OC -RETENTIONTIME: -CCS: 185.1019261 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -59.01244 130 -61.98698 180 -71.01244 130 -89.04146 70 -94.97949 60 -99.92442 120 -168.96889 80 -183.01108 60 -208.97586 130 -210.03163 200 -213.01897 60 -214.0264 70 -222.03156 100 -223.02786 90 -230.98508 160 -231.99272 70 -235.03966 330 -237.01894 120 -238.02681 310 -243.99292 80 -245.00035 70 -247.98785 80 -250.0267 90 -251.03459 100 -255.02971 600 -257.00107 50 -258.98026 720 -263.03494 80 -266.02197 220 -267.02972 400 -268.035 130 -269.04565 310 -271.98804 100 -284.99585 500 -286.00214 90 -286.97537 980 -286.99277 70 -295.0246 310 -296.02982 150 -299.01129 60 -299.98276 130 -300.99084 1000 -302.96982 100 -312.99136 190 -314.97018 1000 -327.00638 80 -328.98547 370 - -NAME: 3-hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid -PRECURSORMZ: 342.1921997070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H29NO6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: JNKVBUQSDAHKDQ-VQHVLOKHSA-N -SMILES: O=C(O)C(C)C(O)C(C(=O)CN=C(O)C(C)C(O)C(=CCC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03318 530 -84.04413 50 -101.0231 410 -112.03915 320 -126.09118 80 -142.08618 1000 -143.08946 60 -182.11784 180 - -NAME: 3-hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid -PRECURSORMZ: 342.1921997070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H29NO6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: JNKVBUQSDAHKDQ-VQHVLOKHSA-N -SMILES: O=C(O)C(C)C(O)C(C(=O)CN=C(O)C(C)C(O)C(=CCC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03318 880 -84.04411 210 -86.05976 180 -101.02306 420 -112.03914 390 -126.09122 210 -142.08618 1000 -143.08951 60 -182.11781 90 - -NAME: 3-hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid -PRECURSORMZ: 342.1921997070312 -PRECURSORTYPE: [M-H]- -FORMULA: C17H29NO6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: JNKVBUQSDAHKDQ-VQHVLOKHSA-N -SMILES: O=C(O)C(C)C(O)C(C(=O)CN=C(O)C(C)C(O)C(=CCC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03318 1000 -72.0441 80 -84.04413 200 -86.05977 300 -101.02311 130 -112.03911 170 -126.09116 100 -142.08617 150 - -NAME: 2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.0?,?.0??,??]nonadec-3-en-10-yl acetate -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: JFYYCQXZVIOBKU-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C2CC(OC(=O)C)C3(C)C4C(=O)OC(C(=O)C4(C(=C)CC3C2(C=C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 540 -341.17566 50 -353.21219 50 -371.18613 390 -372.18951 90 -397.20181 130 -400.18896 1000 -401.19238 240 -415.21255 490 -416.21579 120 - -NAME: 2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.0?,?.0??,??]nonadec-3-en-10-yl acetate -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: JFYYCQXZVIOBKU-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C2CC(OC(=O)C)C3(C)C4C(=O)OC(C(=O)C4(C(=C)CC3C2(C=C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 950 -113.0231 60 -137.05956 70 -139.03893 50 -187.07561 410 -341.17551 80 -345.17017 80 -371.18619 360 -372.18979 80 -383.18594 120 -385.16516 50 -397.20157 60 -400.18863 1000 -401.19217 240 -415.2121 110 - -NAME: 2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.0?,?.0??,??]nonadec-3-en-10-yl acetate -PRECURSORMZ: 457.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: JFYYCQXZVIOBKU-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C2CC(OC(=O)C)C3(C)C4C(=O)OC(C(=O)C4(C(=C)CC3C2(C=C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 1000 -137.05959 60 -172.05197 270 -187.07559 340 -225.09157 80 -241.12296 80 -383.18628 160 - -NAME: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine -PRECURSORMZ: 477.27587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38N2O4 -Ontology: Emetine alkaloids -INCHIKEY: FBRKYRSUSJWLHH-UHFFFAOYSA-N -SMILES: N1=C(C=2C=C(OC)C(OC)=CC2CC1)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 218.1352082 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 62 -59.01245 290 -61.98696 260 -89.02305 390 -94.97948 540 -99.92445 60 -115.9194 210 -116.92725 90 -121.02826 250 -130.94298 80 -159.03149 180 -160.03963 60 -161.0473 90 -162.05507 100 -173.04738 60 -174.05508 1000 -175.02658 50 -175.06299 250 -176.03448 70 -176.07079 600 -177.04224 50 -188.03455 80 -188.07097 60 -189.04231 230 -190.05032 320 -190.0865 220 -191.05847 50 -192.06573 110 -200.071 60 -202.05019 160 -203.05835 80 -204.0659 320 -206.08156 260 -216.0661 70 -242.11813 70 -244.09753 70 -255.23238 60 -257.10547 80 -258.11319 50 -274.14484 60 -314.04318 130 -431.19727 60 -433.21332 100 -445.21246 110 -446.22043 110 -447.19199 120 -447.22897 150 -449.20773 150 -461.20761 130 -461.24423 80 -462.21521 200 -462.25244 160 -463.22269 190 -464.19522 80 -464.2312 670 -464.26736 110 -476.23004 70 -476.94644 190 -477.23895 130 -477.9462 80 -478.92703 60 -479.25458 230 -494.95755 60 - -NAME: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine -PRECURSORMZ: 477.27587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38N2O4 -Ontology: Emetine alkaloids -INCHIKEY: FBRKYRSUSJWLHH-UHFFFAOYSA-N -SMILES: N1=C(C=2C=C(OC)C(OC)=CC2CC1)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 218.1352082 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 68 -59.01244 400 -61.98696 300 -74.9894 60 -79.95596 80 -89.02306 390 -93.00002 160 -94.97948 580 -99.92445 120 -115.91943 290 -116.92727 110 -121.02822 250 -148.03932 60 -159.03149 440 -160.03955 190 -161.04726 310 -162.05521 180 -172.03946 70 -173.04752 160 -174.01878 90 -174.05518 660 -175.02661 160 -175.06299 550 -176.03448 170 -176.07077 1000 -177.04242 110 -187.02673 100 -187.06297 50 -188.03476 170 -188.07094 80 -189.04248 410 -190.05042 330 -190.08665 150 -191.05814 80 -192.06587 70 -200.07104 90 -202.05037 140 -203.05807 50 -204.06595 200 -206.08168 190 -213.34587 90 -214.08659 60 -216.06604 90 -226.08699 50 -228.06621 70 -228.10233 60 -229.07379 50 -242.08177 80 -242.11818 90 -244.0976 60 -244.13409 50 -255.2326 60 -256.09753 80 -257.10535 90 -258.11328 90 -271.02484 50 -402.92834 90 -431.19598 50 -433.21301 100 -445.21243 90 -446.2204 50 -447.19199 80 -447.22858 90 -448.19858 50 -449.20801 70 -462.25168 50 -463.22308 80 -464.2309 160 -476.94699 110 - -NAME: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine -PRECURSORMZ: 477.27587890625 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38N2O4 -Ontology: Emetine alkaloids -INCHIKEY: FBRKYRSUSJWLHH-UHFFFAOYSA-N -SMILES: N1=C(C=2C=C(OC)C(OC)=CC2CC1)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: 218.1352082 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 71 -59.01246 670 -61.98696 470 -74.98938 80 -78.95766 60 -79.956 340 -89.02309 330 -93.00004 230 -94.9795 820 -96.95876 50 -99.92451 320 -100.93231 60 -115.91946 480 -116.92725 140 -121.02821 180 -131.03642 420 -132.04431 70 -135.04395 60 -144.04428 110 -145.05235 130 -146.02354 230 -146.06003 120 -147.03157 110 -147.04404 90 -148.03935 110 -159.03154 910 -160.03949 670 -161.01077 80 -161.04738 1000 -162.0188 90 -162.05536 270 -172.03944 200 -173.04745 320 -174.01874 470 -174.05524 520 -175.02687 440 -175.06308 710 -176.03461 320 -176.07091 710 -177.0424 150 -183.01132 60 -185.04739 60 -186.0554 160 -187.02679 250 -188.03481 250 -188.07097 110 -189.0425 390 -190.0504 310 -198.0553 70 -199.0632 110 -200.07108 160 -201.04251 110 -202.05003 50 -212.07094 90 -213.04243 110 -214.05017 80 -214.08653 90 -226.0869 120 -227.05812 60 -228.0659 50 -228.10266 70 -229.0739 80 -240.10243 60 -242.08168 70 -242.11813 50 -243.02939 80 -256.0975 50 -268.94305 80 -271.02429 60 -402.92862 180 -403.92822 70 -404.90582 120 - -NAME: 4,15,26-trihydroxy-1-oxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone -PRECURSORMZ: 601.3202514648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O10 -Ontology: Macrolactams -INCHIKEY: OYFVPOABQXXDNO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCOCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01247 70 -98.02345 690 -136.07568 100 -153.10229 110 -155.1179 150 -163.08662 210 -179.08167 90 -181.09737 1000 -182.10092 150 -183.11292 50 -199.10812 280 -217.11884 170 - -NAME: 4,15,26-trihydroxy-1-oxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone -PRECURSORMZ: 601.3202514648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O10 -Ontology: Macrolactams -INCHIKEY: OYFVPOABQXXDNO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCOCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 70 -82.02846 70 -98.02345 1000 -136.07561 110 -153.10223 110 -163.08664 170 -179.08168 70 -181.09737 430 -182.10083 50 -212.73608 130 -212.74602 120 - -NAME: 4,15,26-trihydroxy-1-oxa-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone -PRECURSORMZ: 601.3202514648438 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O10 -Ontology: Macrolactams -INCHIKEY: OYFVPOABQXXDNO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCOCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01248 50 -72.04416 60 -82.02848 80 -98.02344 1000 - -NAME: 5,6-dihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 416.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO5 -Ontology: Isoindoles -INCHIKEY: MPMJLHQXZNLSCP-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(=O)C(O)CC1)C)C -RETENTIONTIME: -CCS: 210.4591695 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF022990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.01248 130 -101.02311 150 -130.02591 60 -154.08624 1000 -155.08954 80 - -NAME: 5,6-dihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 416.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO5 -Ontology: Isoindoles -INCHIKEY: MPMJLHQXZNLSCP-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(=O)C(O)CC1)C)C -RETENTIONTIME: -CCS: 210.4591695 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF022991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.0332 100 -59.01248 60 -83.0125 190 -101.02309 150 -130.02597 80 -154.0863 1000 -155.08963 80 -213.79051 60 - -NAME: 5,6-dihydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 416.2442321777344 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO5 -Ontology: Isoindoles -INCHIKEY: MPMJLHQXZNLSCP-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(=O)C(O)CC1)C)C -RETENTIONTIME: -CCS: 210.4591695 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF022992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01756 470 -57.0332 640 -59.01248 420 -71.0125 340 -73.02815 80 -82.06495 130 -83.0125 1000 -83.04893 110 -85.02819 230 -96.00777 90 -99.04382 100 -101.0231 220 -112.01529 160 -113.02315 200 -127.07521 130 -154.0863 990 -219.72449 150 - -NAME: methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 315.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O6 -Ontology: Benzoisochromanequinones -INCHIKEY: FMEUWIKCSICJBO-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C=2C(=O)C=3C(O)=CC=CC3C(=O)C2C1)C -RETENTIONTIME: -CCS: 185.5886392 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -213.05505 160 -214.06323 120 -216.04224 960 -217.04549 120 -227.03456 70 -241.05038 110 -242.05815 1000 -243.06216 170 -272.06912 100 -315.08755 320 -316.09164 80 - -NAME: methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 315.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O6 -Ontology: Benzoisochromanequinones -INCHIKEY: FMEUWIKCSICJBO-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C=2C(=O)C=3C(O)=CC=CC3C(=O)C2C1)C -RETENTIONTIME: -CCS: 185.5886392 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -195.04436 50 -199.03922 90 -211.0394 80 -212.04752 80 -213.05516 260 -214.06323 220 -215.07104 90 -216.04225 1000 -217.04549 120 -227.03456 300 -241.05037 200 -242.05817 790 -243.06218 130 -272.06921 60 - -NAME: methyl 2-(9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 315.08740234375 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O6 -Ontology: Benzoisochromanequinones -INCHIKEY: FMEUWIKCSICJBO-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C=2C(=O)C=3C(O)=CC=CC3C(=O)C2C1)C -RETENTIONTIME: -CCS: 185.5886392 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -173.02348 360 -183.04424 450 -187.0394 130 -195.04442 370 -199.03931 340 -200.04768 170 -211.03952 870 -212.04727 220 -213.05536 440 -214.06322 230 -215.07062 100 -216.04228 680 -217.0457 60 -226.02658 50 -227.03464 1000 -228.03773 130 -239.03487 70 -240.04253 110 -241.05035 540 -242.05756 170 - -NAME: 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid -PRECURSORMZ: 413.1565551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O9 -Ontology: Glutamine and derivatives -INCHIKEY: JMRJLJOBHHWYIV-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CCC(=O)NC1=CC=C(O)C=C1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.02306 240 -119.03371 50 -163.06009 1000 -164.06339 60 - -NAME: 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid -PRECURSORMZ: 413.1565551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O9 -Ontology: Glutamine and derivatives -INCHIKEY: JMRJLJOBHHWYIV-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CCC(=O)NC1=CC=C(O)C=C1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -101.02311 1000 -119.03366 80 -128.03401 60 -163.06009 1000 -164.06352 60 - -NAME: 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid -PRECURSORMZ: 413.1565551757812 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O9 -Ontology: Glutamine and derivatives -INCHIKEY: JMRJLJOBHHWYIV-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CCC(=O)NC1=CC=C(O)C=C1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.02305 1000 -163.06012 110 - -NAME: 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 400.2493286132812 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO4 -Ontology: Isoindolones -INCHIKEY: NDJDZINMNBVVHS-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -85.02814 1000 -94.97949 60 -97.06456 70 -121.02825 90 -138.0912 70 -154.08624 750 -155.08952 60 -216.13887 50 -218.1545 90 -222.11314 50 -232.17041 90 -316.22791 60 -338.24893 70 -400.24911 210 -401.25253 50 - -NAME: 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 400.2493286132812 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO4 -Ontology: Isoindolones -INCHIKEY: NDJDZINMNBVVHS-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01248 70 -82.06486 70 -85.02814 1000 -94.97946 80 -97.06458 90 -121.0283 90 -138.09125 140 -154.08627 760 -155.08955 60 -202.12317 70 -213.92641 70 -218.15446 90 - -NAME: 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 400.2493286132812 -PRECURSORTYPE: [M-H]- -FORMULA: C24H35NO4 -Ontology: Isoindolones -INCHIKEY: NDJDZINMNBVVHS-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01248 260 -82.06485 160 -85.02812 1000 -94.97945 350 -95.04881 50 -121.02821 70 -138.09125 90 -145.05226 70 -154.08636 370 -183.01115 60 -219.70448 100 - -NAME: 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetic acid -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Naphthopyranones -INCHIKEY: SVGOJJZXRJJDLY-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 178.9992435 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 46 -67.01757 80 -85.02818 110 -87.00743 110 -89.02307 90 -111.00751 200 -157.0648 60 -159.04408 310 -161.02341 160 -163.00266 80 -169.02853 80 -173.02357 70 -174.03162 70 -183.0443 150 -185.02368 170 -185.06006 510 -186.06282 60 -187.03932 1000 -187.07564 290 -188.04767 430 -190.0265 120 -201.0551 630 -202.05846 80 -203.0343 330 -204.0424 480 -205.04935 60 -209.06033 230 -211.03963 370 -211.07599 130 -212.04758 260 -213.05544 180 -214.02675 100 -214.06314 140 -216.04231 190 -227.07112 160 -229.05026 410 -229.08658 80 -230.05594 70 -232.03746 240 -237.05545 730 -238.05937 120 -239.03479 400 -240.04237 220 -255.06619 470 -256.06952 70 -317.06647 390 -318.06989 60 - -NAME: 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetic acid -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Naphthopyranones -INCHIKEY: SVGOJJZXRJJDLY-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 178.9992435 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -67.01758 80 -89.02305 50 -111.00752 130 -143.04906 50 -157.06483 100 -159.04414 290 -161.0235 230 -163.00255 60 -169.02863 80 -173.02354 70 -174.03139 60 -183.04436 130 -185.02357 170 -185.06003 310 -187.03934 1000 -187.07561 170 -188.04732 170 -189.01871 70 -190.02652 90 -201.0551 820 -202.05833 100 -203.03432 200 -204.04245 230 -209.06039 160 -211.03958 310 -212.04741 100 -213.05513 60 -214.02647 60 -214.0629 60 -216.04222 50 -229.05026 150 -232.03738 110 -237.05547 200 -239.03477 310 -240.04131 80 -255.06621 50 - -NAME: 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetic acid -PRECURSORMZ: 317.0666809082031 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: Naphthopyranones -INCHIKEY: SVGOJJZXRJJDLY-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: 178.9992435 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -67.01757 180 -91.0176 50 -111.00748 70 -117.03328 130 -131.0491 120 -132.02049 80 -143.04912 360 -145.02834 60 -156.05699 50 -157.06503 130 -158.03635 80 -159.0442 330 -160.01567 100 -161.02348 440 -169.0285 50 -171.04434 60 -173.02345 100 -174.0314 110 -183.04434 160 -185.02356 370 -185.05995 150 -186.03168 320 -187.03931 1000 -188.04239 110 -189.01854 150 -195.04425 50 -200.04729 110 -201.05504 780 -202.0582 90 -203.03429 130 -209.0601 90 -211.03941 360 -239.03455 280 - -NAME: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate -PRECURSORMZ: 451.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O8 -Ontology: Sesquiterpenoids -INCHIKEY: LUNCZNVVYHFMOQ-ZCHNZJOUSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(OC(=O)C)C)C)C -RETENTIONTIME: -CCS: 209.5203337 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 1000 -85.02816 60 -96.95882 50 -110.97452 100 -113.02317 90 -115.03885 60 -175.06023 160 -233.1544 70 -235.13368 50 -251.16508 480 -252.16985 120 -253.14442 120 -277.14444 50 - -NAME: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate -PRECURSORMZ: 451.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O8 -Ontology: Sesquiterpenoids -INCHIKEY: LUNCZNVVYHFMOQ-ZCHNZJOUSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(OC(=O)C)C)C)C -RETENTIONTIME: -CCS: 209.5203337 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01246 1000 -96.9588 60 -110.97452 90 -113.02316 50 -215.14354 50 -233.15433 100 -251.16504 250 -252.16978 60 -253.14433 60 - -NAME: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate -PRECURSORMZ: 451.2337341308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H36O8 -Ontology: Sesquiterpenoids -INCHIKEY: LUNCZNVVYHFMOQ-ZCHNZJOUSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(OC(=O)C)C)C)C -RETENTIONTIME: -CCS: 209.5203337 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01247 1000 -79.95599 50 -96.95882 70 -97.06458 60 -110.97451 90 - -NAME: culpin -PRECURSORMZ: 241.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O2 -Ontology: Prenylated hydroquinones -INCHIKEY: QMYWKFZKRYCUMA-UHFFFAOYSA-N -SMILES: OC1=CC(=C(O)C=C1C#CC(=C)C)CC=C(C)C -RETENTIONTIME: -CCS: 178.9257762 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01246 80 -65.03828 90 -91.02074 50 -157.06483 90 -170.90959 150 -171.0442 150 -172.05203 730 -173.05458 70 -181.15881 50 -185.06001 960 -186.06819 900 -187.07133 110 -188.04701 120 -197.06015 70 -198.06804 200 -223.02797 90 -224.02766 360 -225.02422 210 -225.14917 100 -226.09956 80 -239.10741 70 -240.11516 260 -241.12312 1000 -241.21701 160 -242.12663 180 -242.1758 130 -243.10239 90 - -NAME: culpin -PRECURSORMZ: 241.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O2 -Ontology: Prenylated hydroquinones -INCHIKEY: QMYWKFZKRYCUMA-UHFFFAOYSA-N -SMILES: OC1=CC(=C(O)C=C1C#CC(=C)C)CC=C(C)C -RETENTIONTIME: -CCS: 178.9257762 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 90 -65.03829 150 -91.02073 60 -157.0648 260 -170.90956 130 -171.04419 270 -172.05229 420 -181.15897 70 -185.06004 1000 -186.06833 590 -187.07132 70 -188.04712 140 -197.06021 100 -198.0681 210 -223.02786 90 -224.02765 320 -225.02425 200 -225.14915 80 -226.09955 100 -240.11537 90 -241.12309 200 -241.21684 60 - -NAME: culpin -PRECURSORMZ: 241.12339782714838 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O2 -Ontology: Prenylated hydroquinones -INCHIKEY: QMYWKFZKRYCUMA-UHFFFAOYSA-N -SMILES: OC1=CC(=C(O)C=C1C#CC(=C)C)CC=C(C)C -RETENTIONTIME: -CCS: 178.9257762 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01248 200 -61.98698 100 -65.0383 710 -74.9894 490 -75.989 100 -76.98625 60 -78.95772 110 -91.02071 140 -92.99998 210 -105.03335 70 -129.06978 150 -131.04907 80 -140.89868 260 -143.04904 110 -145.02847 70 -149.00842 150 -150.00778 60 -151.00536 50 -157.0648 1000 -158.06824 100 -169.06485 60 -170.90952 150 -171.04417 900 -172.05223 130 -185.06001 990 -186.06824 120 -188.04697 100 -197.06018 210 -198.0681 170 -223.02811 70 -224.02776 330 -225.02437 220 - -NAME: (5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Butenolides -INCHIKEY: RTNGMIUMJUOABT-ONKYJICLSA-N -SMILES: O=C1OC(C(OC)=C1)=C(OC)C2OC2C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.4730611 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -97.9996 90 -99.00744 160 -101.03834 190 -117.03336 210 -119.04897 160 -121.02833 110 -125.03847 390 -127.05408 90 -143.04912 480 -147.04405 60 -157.01321 150 -157.06491 50 -158.03633 140 -169.02847 60 -170.03661 70 -171.04437 110 -173.05986 80 -174.03142 90 -175.07549 80 -184.05231 70 -185.06029 90 -186.03137 600 -187.04016 160 -188.0473 80 -198.03152 150 -199.03946 240 -201.05498 380 -201.90379 60 -211.03949 60 -213.05507 100 -214.02655 200 -215.03468 150 -216.04231 880 -217.05005 90 -226.02675 230 -227.03474 130 -229.05028 710 -230.05371 100 -231.06615 130 -241.05038 200 -243.0296 70 -245.04546 50 -258.05319 120 -273.04062 1000 -274.04404 150 - -NAME: (5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Butenolides -INCHIKEY: RTNGMIUMJUOABT-ONKYJICLSA-N -SMILES: O=C1OC(C(OC)=C1)=C(OC)C2OC2C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.4730611 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -68.99683 70 -83.01248 110 -96.99181 50 -97.9996 130 -99.00748 330 -101.03834 400 -115.05412 50 -117.03334 400 -119.04902 200 -121.02827 90 -124.98684 80 -125.03844 520 -127.05406 130 -141.03346 70 -143.04904 610 -145.02838 80 -157.01324 50 -158.03622 500 -169.0285 80 -170.03658 140 -171.04436 130 -173.05975 80 -174.03134 100 -183.0444 70 -184.05219 70 -186.03149 1000 -187.04005 280 -189.01866 50 -198.0316 130 -199.03961 290 -201.05505 290 -213.05525 60 -214.02657 120 -215.03456 210 -216.04234 520 -226.02658 80 -227.03461 100 -229.05028 330 -243.02962 60 -273.04044 170 - -NAME: (5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one -PRECURSORMZ: 273.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: Butenolides -INCHIKEY: RTNGMIUMJUOABT-ONKYJICLSA-N -SMILES: O=C1OC(C(OC)=C1)=C(OC)C2OC2C=3C=CC=CC3 -RETENTIONTIME: -CCS: 177.4730611 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -68.99682 210 -83.0125 240 -96.99177 70 -97.99957 90 -99.00747 260 -101.03835 690 -115.05404 160 -117.03336 750 -119.04905 150 -124.98682 90 -125.03845 380 -127.05412 110 -141.0334 200 -143.04909 650 -145.02841 150 -158.03627 1000 -159.0394 80 -159.8927 90 -171.04425 140 -186.03148 300 -187.03966 230 -190.02629 50 -199.03935 200 - -NAME: (2E)-6-{13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl}-2-methylhept-2-enoic acid -PRECURSORMZ: 619.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H56O9 -Ontology: Cucurbitacin glycosides -INCHIKEY: LIFSGPPJRHEFEY-DJKKODMXSA-N -SMILES: O=C(O)C(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 500 -71.01247 120 -73.02814 60 -85.02818 190 -101.02312 370 -131.0338 580 -619.38556 1000 -620.38885 370 -621.39197 60 - -NAME: (2E)-6-{13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl}-2-methylhept-2-enoic acid -PRECURSORMZ: 619.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H56O9 -Ontology: Cucurbitacin glycosides -INCHIKEY: LIFSGPPJRHEFEY-DJKKODMXSA-N -SMILES: O=C(O)C(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.03323 50 -59.01247 1000 -71.01248 210 -73.02818 80 -83.01254 100 -85.02817 230 -85.99963 110 -101.0231 410 -131.03383 260 -619.38574 110 - -NAME: (2E)-6-{13,17-dihydroxy-7,7,12,16-tetramethyl-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0?,?.0?,?.0??,??]octadecan-15-yl}-2-methylhept-2-enoic acid -PRECURSORMZ: 619.3851318359375 -PRECURSORTYPE: [M-H]- -FORMULA: C35H56O9 -Ontology: Cucurbitacin glycosides -INCHIKEY: LIFSGPPJRHEFEY-DJKKODMXSA-N -SMILES: O=C(O)C(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC64CC36CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -55.01754 60 -59.01247 1000 -71.0125 240 -83.01254 50 -85.02813 70 -85.99957 120 -101.02312 70 - -NAME: paulownin -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Furanoid lignans -INCHIKEY: CAQZFLPWHBKTTR-WNISUXOKSA-N -SMILES: OC12COC(C3=CC=C4OCOC4=C3)C2COC1C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 200.1152992 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 80 -61.98696 1000 -89.02305 200 -89.04144 90 -223.02792 90 -311.16864 90 -353.10303 70 -367.21292 70 -367.35788 140 - -NAME: paulownin -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Furanoid lignans -INCHIKEY: CAQZFLPWHBKTTR-WNISUXOKSA-N -SMILES: OC12COC(C3=CC=C4OCOC4=C3)C2COC1C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 200.1152992 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 80 -61.98696 1000 -89.02304 180 -89.04145 100 -96.95879 90 -223.02792 100 -311.1687 90 -353.10306 50 - -NAME: paulownin -PRECURSORMZ: 369.0979614257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: Furanoid lignans -INCHIKEY: CAQZFLPWHBKTTR-WNISUXOKSA-N -SMILES: OC12COC(C3=CC=C4OCOC4=C3)C2COC1C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: 200.1152992 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01246 70 -61.98697 1000 -89.02305 110 -89.04146 60 -96.95879 130 -183.01122 80 -223.02788 60 - -NAME: 6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Pyranones and derivatives -INCHIKEY: YAEGHQJYDLCTMR-DCIPZJNNSA-N -SMILES: O=C1OC(=C(C(OC)=C1C)C)C(O)(C=C(C)C(O)C(=CC2(OC(C)C3(OC23)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 100 -57.03317 240 -59.01244 970 -61.98695 1000 -71.01247 80 -71.04886 70 -72.99171 60 -73.02811 50 -74.02336 140 -74.98961 60 -75.00737 80 -78.95766 710 -79.95598 100 -80.96383 100 -83.04886 190 -85.02814 90 -87.00736 70 -87.0438 200 -89.02305 130 -95.04886 60 -96.95878 110 -96.96828 90 -97.06452 90 -99.04382 90 -99.92445 100 -101.02311 60 -109.06462 130 -111.04383 70 -111.08025 50 -113.02309 60 -115.91945 240 -116.07044 70 -116.92724 80 -121.02825 70 -121.06462 80 -122.984 310 -123.04388 50 -123.08031 110 -125.02316 110 -125.05956 70 -125.09593 150 -127.03884 110 -128.03407 100 -129.09084 50 -130.08612 100 -133.02826 50 -135.08034 90 -137.0596 70 -139.03889 100 -139.07527 80 -141.0909 60 -146.04469 90 -149.05971 70 -149.09602 110 -151.07536 60 -152.99466 420 -153.0546 180 -155.10667 60 -156.89374 60 -158.08118 50 -161.09608 180 -164.07069 60 -165.05467 210 -167.07031 60 -167.10672 90 -169.08589 60 -171.10165 130 -175.11185 140 -177.05479 200 -177.09111 60 -187.09666 110 -201.11244 110 -203.07074 60 -205.08658 60 -211.097 550 -212.10039 60 -213.11256 70 -219.06566 50 -221.08144 50 -233.0815 80 -234.08521 70 -252.06642 150 -255.08713 250 -255.2328 690 -256.23621 250 -259.14529 70 -261.1131 190 -265.06183 60 -266.06546 80 -279.19656 50 -282.09634 60 -284.97433 430 -285.9743 80 -289.08078 50 -308.02356 50 -347.11121 50 -350.03467 120 -363.18134 70 -431.22714 70 -432.23129 60 -434.23044 220 - -NAME: 6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Pyranones and derivatives -INCHIKEY: YAEGHQJYDLCTMR-DCIPZJNNSA-N -SMILES: O=C1OC(=C(C(OC)=C1C)C)C(O)(C=C(C)C(O)C(=CC2(OC(C)C3(OC23)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 75 -57.03317 220 -59.01243 820 -61.98695 820 -71.01247 90 -71.04885 80 -72.99171 60 -74.02338 160 -74.98959 60 -75.00738 70 -78.95766 1000 -79.95599 170 -80.96384 110 -83.04886 180 -85.02813 80 -87.04381 100 -89.02307 100 -95.04893 60 -96.95879 130 -96.96829 130 -97.06454 90 -99.04383 80 -99.92448 150 -101.02315 60 -109.02819 50 -109.06461 200 -111.04382 50 -111.08025 60 -113.02312 60 -115.91945 250 -116.07047 70 -116.92725 70 -121.02824 70 -121.06462 90 -122.98399 270 -123.04388 70 -123.08031 90 -125.02316 80 -125.05959 70 -125.09592 190 -127.03882 80 -128.03409 90 -130.08612 90 -135.04398 60 -135.08035 90 -137.05963 80 -138.03096 60 -139.03893 80 -139.0753 60 -149.05971 80 -149.09605 80 -152.99466 270 -153.05463 140 -155.08139 50 -156.89371 70 -161.09608 110 -165.05467 210 -167.10675 150 -171.10167 110 -175.11194 80 -177.05482 200 -187.09676 70 -201.11252 80 -211.09703 320 -233.08171 60 -252.06638 130 -255.08746 60 -255.23277 310 -256.23615 110 -261.11313 120 -265.06183 60 -266.06546 90 -268.94308 70 -284.9743 350 -285.97437 70 -308.02393 120 - -NAME: 6-[(3E,6E)-2,5-dihydroxy-4,6-dimethyl-7-(1,2,4-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-4-yl)hepta-3,6-dien-2-yl]-4-methoxy-3,5-dimethylpyran-2-one -PRECURSORMZ: 433.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C24H34O7 -Ontology: Pyranones and derivatives -INCHIKEY: YAEGHQJYDLCTMR-DCIPZJNNSA-N -SMILES: O=C1OC(=C(C(OC)=C1C)C)C(O)(C=C(C)C(O)C(=CC2(OC(C)C3(OC23)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -57.03318 160 -59.01244 600 -61.98696 740 -69.03316 50 -71.01245 70 -71.04883 60 -74.02336 80 -78.95766 1000 -79.95598 240 -80.96383 80 -81.0332 60 -83.04885 100 -93.03323 50 -95.0489 50 -96.95876 120 -96.9683 90 -97.06454 60 -99.04382 50 -99.92448 180 -107.04893 70 -109.02819 80 -109.06458 100 -115.91941 210 -116.92719 60 -119.04891 60 -121.02818 50 -121.06456 70 -122.984 180 -123.04385 80 -125.09588 80 -135.04396 80 -135.08025 60 -137.0596 60 -138.03105 60 -149.05966 60 -152.99469 60 -156.89372 50 -165.05467 90 -177.05479 150 -268.94308 200 -284.9743 60 -289.0538 80 -308.02411 50 - -NAME: (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol -PRECURSORMZ: 255.19656372070307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O3 -Ontology: Sesquiterpenoids -INCHIKEY: BGUYVWYUIXKRDO-XYOKQWHBSA-N -SMILES: OC(CCC(=CCCC(O)(C=C)C)C)C(O)(C)C -RETENTIONTIME: -CCS: 174.179563 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23286 1000 -256.23627 170 - -NAME: (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol -PRECURSORMZ: 255.19656372070307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O3 -Ontology: Sesquiterpenoids -INCHIKEY: BGUYVWYUIXKRDO-XYOKQWHBSA-N -SMILES: OC(CCC(=CCCC(O)(C=C)C)C)C(O)(C)C -RETENTIONTIME: -CCS: 174.179563 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -87.04382 50 -255.23296 1000 -256.2363 170 - -NAME: (6E)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol -PRECURSORMZ: 255.19656372070307 -PRECURSORTYPE: [M-H]- -FORMULA: C15H28O3 -Ontology: Sesquiterpenoids -INCHIKEY: BGUYVWYUIXKRDO-XYOKQWHBSA-N -SMILES: OC(CCC(=CCCC(O)(C=C)C)C)C(O)(C)C -RETENTIONTIME: -CCS: 174.179563 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.03324 530 -58.73368 50 -62.00572 50 -64.33441 50 -68.75879 50 -69.03323 100 -72.08186 60 -76.70585 50 -86.44867 50 -87.04382 410 -89.80157 60 -91.01762 1000 -91.30066 50 -99.64777 50 -110.42699 50 -125.94912 60 -129.08209 50 -131.15628 50 -135.00761 230 -139.44189 50 -142.32071 50 -148.00475 60 -149.02332 460 -152.02319 60 -155.76526 60 -159.96596 50 -176.97903 50 -184.00089 190 -197.0271 150 -198.38535 50 -215.37651 60 -219.25026 450 -224.45412 50 -231.93959 90 -233.14957 60 -251.84137 60 -255.23286 420 -272.57355 50 - -NAME: (2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Benzodioxoles -INCHIKEY: HUPGTAGQEXENPN-QIUKOVNNSA-N -SMILES: O=C1C(OC)=C2OC(C3=CC(OC)=C4OCOC4=C3)C(C)C2(CC=C)CC1OC -RETENTIONTIME: -CCS: 215.3190214 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 65 -59.01247 640 -61.98698 170 -71.01248 160 -72.99177 50 -79.956 60 -89.02308 270 -94.97952 70 -96.95883 100 -99.00751 70 -99.9245 110 -101.0231 110 -113.02319 70 -115.9195 80 -118.8985 60 -119.03381 70 -121.02831 240 -123.00751 50 -133.02835 150 -135.04395 80 -137.02325 50 -137.05965 80 -147.04401 50 -149.02325 80 -149.0598 80 -150.03123 50 -151.03908 80 -153.01823 210 -161.02338 320 -163.03918 60 -164.04686 980 -167.034 60 -177.05487 150 -178.06325 50 -179.03423 120 -179.07071 320 -180.0421 260 -181.05043 80 -193.0499 1000 -193.08629 70 -194.05357 80 -207.06577 140 -208.07387 80 -272.06915 60 -283.09747 70 -285.07697 220 -285.11328 100 -297.11328 50 -311.09265 80 -313.10831 100 -319.26413 110 -325.10791 60 -327.12347 60 -336.1004 90 -337.10721 50 -339.08755 70 -341.10419 70 -345.09814 120 -354.11075 90 -355.11859 250 -356.12408 60 -373.12924 100 -388.15292 70 -399.22202 90 -401.19965 50 -402.92798 50 - -NAME: (2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Benzodioxoles -INCHIKEY: HUPGTAGQEXENPN-QIUKOVNNSA-N -SMILES: O=C1C(OC)=C2OC(C3=CC(OC)=C4OCOC4=C3)C(C)C2(CC=C)CC1OC -RETENTIONTIME: -CCS: 215.3190214 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -59.01247 740 -61.98698 170 -68.99684 70 -71.01247 200 -79.95602 110 -89.02307 230 -93.03326 50 -94.97952 70 -96.95883 130 -99.00748 70 -99.92448 160 -101.02314 90 -113.02316 60 -115.91953 80 -116.92738 50 -118.89851 60 -121.02831 240 -123.04398 80 -133.02838 350 -135.04399 170 -137.02335 90 -137.99477 70 -138.03117 60 -139.03894 50 -147.04408 80 -149.02328 290 -149.05981 80 -150.03117 70 -151.03903 100 -153.01831 110 -161.02339 390 -163.03917 100 -164.04688 1000 -166.02617 70 -167.0341 60 -175.03911 60 -177.05496 150 -178.02638 100 -178.06293 70 -179.03421 120 -179.07048 70 -180.04228 100 -193.04987 460 -285.07703 170 -311.09259 50 -319.26407 140 -320.26755 60 -355.11856 170 -402.92902 50 - -NAME: (2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one -PRECURSORMZ: 401.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Benzodioxoles -INCHIKEY: HUPGTAGQEXENPN-QIUKOVNNSA-N -SMILES: O=C1C(OC)=C2OC(C3=CC(OC)=C4OCOC4=C3)C(C)C2(CC=C)CC1OC -RETENTIONTIME: -CCS: 215.3190214 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 50 -57.03321 50 -59.01247 840 -61.98698 230 -65.00191 110 -68.99683 140 -71.01247 210 -79.95602 220 -81.03328 90 -89.02309 80 -93.03325 150 -94.9795 80 -95.01254 50 -95.04895 100 -96.95881 210 -99.92449 280 -105.03329 60 -107.04898 60 -108.02045 80 -109.02821 100 -115.91946 100 -117.0334 70 -118.89857 90 -119.049 60 -121.0283 310 -123.00756 70 -123.04398 100 -133.02837 450 -133.0647 60 -135.04401 520 -136.01543 90 -137.02328 240 -137.99471 190 -147.00761 90 -147.04408 80 -149.0233 1000 -149.05972 60 -150.03119 90 -151.03893 100 -161.02341 230 -162.03139 60 -163.03912 190 -164.04691 400 -175.03918 60 -178.02632 220 -179.03406 50 -193.04984 70 -201.05495 60 -213.05504 60 -229.05032 50 -241.05031 80 - -NAME: albocycline -PRECURSORMZ: 307.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O4 -Ontology: Macrolides and analogues -INCHIKEY: BYWWNDLILWPPJP-REXWONOSSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C=C1)C -RETENTIONTIME: -CCS: 185.8928359 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -71.04885 180 -96.95879 300 -97.02817 90 -115.0388 110 -119.08544 70 -123.04397 60 -147.11678 60 -151.03896 60 -187.14839 650 -188.15176 90 -199.1696 70 -213.16438 50 -231.17506 130 -275.16541 260 -277.18106 70 -307.13742 100 -307.19409 1000 -308.19757 170 -309.15298 100 -309.17383 280 - -NAME: albocycline -PRECURSORMZ: 307.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O4 -Ontology: Macrolides and analogues -INCHIKEY: BYWWNDLILWPPJP-REXWONOSSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C=C1)C -RETENTIONTIME: -CCS: 185.8928359 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 60 -69.03324 60 -71.04884 180 -79.05394 60 -79.956 90 -80.9638 60 -96.95879 1000 -97.02814 100 -115.03875 80 -119.08537 70 -123.04395 60 -187.14836 240 -199.16965 50 -275.16537 70 -277.18082 60 -307.19464 420 -308.19788 70 -309.15283 90 -309.17401 150 - -NAME: albocycline -PRECURSORMZ: 307.1914672851562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H28O4 -Ontology: Macrolides and analogues -INCHIKEY: BYWWNDLILWPPJP-REXWONOSSA-N -SMILES: O=C1OC(C)C(C)CCC=C(C)C(OC)C=CC(O)(C=C1)C -RETENTIONTIME: -CCS: 185.8928359 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -71.04884 70 -79.95599 170 -96.95878 1000 - -NAME: chaetoglobosins -PRECURSORMZ: 527.255126953125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N2O5 -Ontology: Chaetoglobosins -INCHIKEY: OUMWCYMRLMEZJH-RRFIZBDMSA-N -SMILES: O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C -RETENTIONTIME: -CCS: 239.8854609 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -55.01753 60 -82.0285 120 -83.0125 1000 -97.06458 210 -107.04899 80 -116.04935 980 -117.05264 70 -119.04903 70 -122.03613 150 -123.04396 90 -125.05957 60 -130.065 60 -133.06473 140 -134.07262 90 -135.0804 230 -137.05963 130 -138.03107 70 -139.03893 560 -139.0753 100 -142.06506 900 -143.06837 80 -146.06001 60 -148.07567 660 -149.05971 70 -149.0789 60 -151.07542 90 -153.09103 170 -174.09161 90 -176.10713 60 -177.05475 60 -177.09116 90 -178.06267 610 -179.07103 300 -183.05556 70 -190.05028 50 -191.05807 230 -200.10739 190 -202.12296 170 -213.0468 50 -218.11804 60 -237.06679 110 -238.12344 50 -271.17053 70 -278.11871 310 -279.12195 50 -282.14996 50 -289.181 240 -315.16049 150 -319.1705 50 -320.11667 110 -323.16498 50 -326.13904 110 -337.18109 110 -380.18668 190 -398.19702 190 -483.26541 50 -484.24802 170 -485.2522 60 -527.25531 620 -528.25861 210 - -NAME: chaetoglobosins -PRECURSORMZ: 527.255126953125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N2O5 -Ontology: Chaetoglobosins -INCHIKEY: OUMWCYMRLMEZJH-RRFIZBDMSA-N -SMILES: O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C -RETENTIONTIME: -CCS: 239.8854609 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -82.02854 90 -83.01252 590 -97.06464 180 -107.04894 70 -116.04932 1000 -122.03613 80 -133.06473 210 -135.08037 70 -137.05962 50 -139.03891 220 -142.06512 790 -148.07567 290 -178.06271 120 -200.10728 60 -202.12312 80 -213.04475 140 -213.05685 340 -289.18094 60 - -NAME: chaetoglobosins -PRECURSORMZ: 527.255126953125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36N2O5 -Ontology: Chaetoglobosins -INCHIKEY: OUMWCYMRLMEZJH-RRFIZBDMSA-N -SMILES: O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C -RETENTIONTIME: -CCS: 239.8854609 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -83.01248 200 -97.06454 50 -116.04932 1000 -133.06471 290 -142.06505 750 -219.80009 50 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.00189 70 -107.0126 170 -151.00262 1000 -152.00594 70 -385.07156 500 -386.0751 120 -443.04065 150 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -63.02263 70 -65.00191 420 -83.0125 170 -93.03329 130 -107.01254 620 -117.0333 50 -151.00259 1000 -152.00591 60 -213.03114 60 -267.02985 100 -309.04022 80 -333.0405 50 -385.07159 920 -386.07507 210 -443.04053 60 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0827026367188 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -63.02264 160 -65.00191 1000 -83.01249 290 -93.03329 190 -107.0126 420 -117.03333 510 -151.00258 140 -195.04442 80 -223.03973 190 -265.05063 110 -267.02979 170 -385.07178 90 - -NAME: (2S,3S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-5-ene-4,11-dione -PRECURSORMZ: 395.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O8 -Ontology: Quassinoids -INCHIKEY: NWNMAVFXIRDAPM-BTFXEFBNSA-N -SMILES: O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C)C -RETENTIONTIME: -CCS: 195.3000631 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -73.02811 60 -75.00737 1000 -137.05954 210 -377.16037 320 -378.16376 70 -395.17072 240 -396.17438 50 - -NAME: (2S,3S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-5-ene-4,11-dione -PRECURSORMZ: 395.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O8 -Ontology: Quassinoids -INCHIKEY: NWNMAVFXIRDAPM-BTFXEFBNSA-N -SMILES: O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C)C -RETENTIONTIME: -CCS: 195.3000631 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -73.0281 110 -75.00736 1000 -137.05957 290 -153.0545 60 -377.16028 70 - -NAME: (2S,3S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-5-ene-4,11-dione -PRECURSORMZ: 395.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O8 -Ontology: Quassinoids -INCHIKEY: NWNMAVFXIRDAPM-BTFXEFBNSA-N -SMILES: O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C)C -RETENTIONTIME: -CCS: 195.3000631 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.01241 90 -72.99174 60 -73.02812 120 -75.00737 1000 -137.05957 410 - -NAME: (1'S,3R,3'R,5R,6'R,7'S)-5-(furan-3-yl)-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0?,?]undecane]-2,8'-dione -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: Delta valerolactones -INCHIKEY: LJUJJGHPDOTAAY-VRSLGHTJSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(C)C53OC(=O)C4(C)CC5 -RETENTIONTIME: -CCS: 185.7919479 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01245 930 -61.98697 120 -68.99681 240 -71.01246 160 -74.02335 80 -83.04889 110 -85.02815 130 -89.02307 170 -99.92447 50 -101.0231 90 -111.00746 140 -113.02315 60 -119.03368 50 -185.00703 70 -239.14384 50 -239.18021 110 -241.15942 90 -257.15433 60 -257.19086 250 -269.15457 170 -271.13416 90 -271.17032 80 -273.14957 50 -273.186 110 -275.16525 130 -283.17023 110 -285.14969 120 -299.16522 70 -301.18069 290 -341.19394 1000 -342.1983 620 -342.96127 140 -343.17557 60 -343.19901 70 -343.26459 50 -345.13049 160 -345.16745 280 - -NAME: (1'S,3R,3'R,5R,6'R,7'S)-5-(furan-3-yl)-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0?,?]undecane]-2,8'-dione -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: Delta valerolactones -INCHIKEY: LJUJJGHPDOTAAY-VRSLGHTJSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(C)C53OC(=O)C4(C)CC5 -RETENTIONTIME: -CCS: 185.7919479 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01245 1000 -61.98697 120 -68.99682 240 -71.01247 190 -74.02338 90 -83.0125 50 -83.04889 110 -85.02815 140 -89.02306 110 -99.92444 80 -101.02309 60 -111.00748 110 -115.91949 50 -116.92727 70 -183.0112 80 -184.01469 110 -185.00722 470 -185.01611 80 -186.01067 60 -239.18011 50 -241.15956 100 -257.19101 70 -269.11847 50 -269.15469 120 -271.13422 110 -271.17017 50 -275.16537 60 -285.14978 60 -301.18076 60 -341.19473 700 -342.19846 530 -342.96149 150 -343.20197 60 -345.13428 50 - -NAME: (1'S,3R,3'R,5R,6'R,7'S)-5-(furan-3-yl)-3',6',7'-trimethyl-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0?,?]undecane]-2,8'-dione -PRECURSORMZ: 343.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O5 -Ontology: Delta valerolactones -INCHIKEY: LJUJJGHPDOTAAY-VRSLGHTJSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CCC4(C)C53OC(=O)C4(C)CC5 -RETENTIONTIME: -CCS: 185.7919479 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01246 520 -61.98697 90 -68.99682 150 -71.01246 90 -79.95599 60 -85.02814 70 -99.92447 90 -119.04906 70 -183.01125 170 -184.01472 220 -185.00717 1000 -185.01622 190 -186.01015 190 -268.94321 60 - -NAME: (1S,4aS,5R)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: ZQHJXKYYELWEOK-RNHVSHAASA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC3=COC=C3 -RETENTIONTIME: -CCS: 182.3656583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.19653 1000 -316.19968 210 - -NAME: (1S,4aS,5R)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: ZQHJXKYYELWEOK-RNHVSHAASA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC3=COC=C3 -RETENTIONTIME: -CCS: 182.3656583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.19656 1000 -316.19965 210 - -NAME: (1S,4aS,5R)-5-[2-(furan-3-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: ZQHJXKYYELWEOK-RNHVSHAASA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC3=COC=C3 -RETENTIONTIME: -CCS: 182.3656583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -219.66158 160 -219.67404 160 -315.19659 1000 -316.20007 100 - -NAME: (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide -PRECURSORMZ: 248.1114501953125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NOS -Ontology: N-acyl amines -INCHIKEY: KNGBXFMEGLRFHV-PRKJJMSOSA-N -SMILES: OC(=NCC(C)C)C=CC=CCC=1SC=CC1 -RETENTIONTIME: -CCS: 174.6059237 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -97.01042 130 -149.04189 1000 -150.04543 80 -174.90732 90 -175.90869 50 -176.90811 120 -248.11125 180 - -NAME: (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide -PRECURSORMZ: 248.1114501953125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NOS -Ontology: N-acyl amines -INCHIKEY: KNGBXFMEGLRFHV-PRKJJMSOSA-N -SMILES: OC(=NCC(C)C)C=CC=CCC=1SC=CC1 -RETENTIONTIME: -CCS: 174.6059237 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -82.99471 80 -97.01044 100 -148.03418 90 -149.04192 1000 -150.04549 80 -174.9073 130 -175.90868 80 -176.90819 190 -184.0009 80 - -NAME: (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide -PRECURSORMZ: 248.1114501953125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NOS -Ontology: N-acyl amines -INCHIKEY: KNGBXFMEGLRFHV-PRKJJMSOSA-N -SMILES: OC(=NCC(C)C)C=CC=CCC=1SC=CC1 -RETENTIONTIME: -CCS: 174.6059237 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -56.97908 50 -59.01251 60 -60.97396 180 -63.96107 50 -70.99475 80 -79.956 470 -80.96378 60 -82.99474 690 -96.00254 160 -96.95871 90 -97.01044 140 -99.92445 70 -115.0541 170 -123.02604 60 -133.01051 60 -134.8934 140 -143.88875 80 -144.89047 60 -144.89653 710 -145.88971 140 -145.89792 380 -146.01855 50 -146.89735 1000 -147.02623 150 -148.03421 540 -149.04205 800 -174.90741 330 -175.90862 180 -176.90817 470 -184.00095 360 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 8-prenylated flavanones -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -124.01539 60 -151.07536 120 -177.01848 110 -177.05482 90 -193.0863 1000 -194.08971 110 -201.05507 60 -219.06577 140 -220.07375 100 -269.11832 80 -283.13394 60 -311.12894 160 -327.12372 800 -328.12723 160 -355.11874 110 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 8-prenylated flavanones -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03319 90 -124.01538 250 -125.096 130 -133.02832 60 -133.06467 90 -149.09608 100 -151.07535 170 -152.01051 90 -165.0183 50 -177.01849 230 -177.05484 230 -193.08629 1000 -194.08969 110 -201.05504 60 -219.06572 190 -283.13394 50 -327.12366 220 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 8-prenylated flavanones -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -57.0332 760 -63.02264 80 -65.00191 480 -81.03322 70 -83.01247 130 -93.03331 100 -96.02033 50 -107.04897 190 -107.08537 100 -108.0204 70 -109.02822 60 -109.06465 500 -121.02828 160 -122.03608 70 -123.04395 220 -124.01538 1000 -125.096 330 -130.04121 50 -131.04903 190 -133.02832 220 -133.06468 520 -134.03613 100 -135.04402 110 -137.02324 120 -149.02335 230 -149.09613 260 -150.0312 170 -151.00259 60 -151.07535 260 -152.01047 150 -159.0443 60 -161.02342 50 -165.01833 170 -175.00279 60 -175.07558 100 -176.01074 160 -177.01854 650 -177.05493 340 -193.08633 400 -203.07068 60 -205.05006 100 -219.06587 130 - -NAME: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid -PRECURSORMZ: 1128.71630859375 -PRECURSORTYPE: [M-H]- -FORMULA: C58H103N3O18 -Ontology: Macrolides and analogues -INCHIKEY: YKXBRUJZXGRVCQ-SJYGTEHGSA-N -SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)C(=CCCC(C)C(OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)C1)C(C)CC(=CCCCCCNC(=N)NC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -83.0489 870 -95.04893 380 -99.04383 60 -109.06464 1000 -110.06792 50 -113.05956 290 -121.06469 330 -125.05958 110 -135.08038 210 -149.09618 60 -151.07541 320 -153.09105 70 -161.09621 230 -169.08603 120 -378.31299 60 -416.32849 60 -434.33856 430 -435.34186 90 -500.38574 100 - -NAME: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid -PRECURSORMZ: 1128.71630859375 -PRECURSORTYPE: [M-H]- -FORMULA: C58H103N3O18 -Ontology: Macrolides and analogues -INCHIKEY: YKXBRUJZXGRVCQ-SJYGTEHGSA-N -SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)C(=CCCC(C)C(OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)C1)C(C)CC(=CCCCCCNC(=N)NC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -83.0489 1000 -95.04895 400 -97.06457 60 -99.04377 70 -109.06465 940 -113.05952 220 -119.04902 80 -121.06467 260 -123.08029 80 -125.05955 110 -135.08032 160 -151.07536 290 -161.09621 130 -183.13815 50 -378.3125 80 -434.3381 50 - -NAME: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid -PRECURSORMZ: 1128.71630859375 -PRECURSORTYPE: [M-H]- -FORMULA: C58H103N3O18 -Ontology: Macrolides and analogues -INCHIKEY: YKXBRUJZXGRVCQ-SJYGTEHGSA-N -SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)C(=CCCC(C)C(OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)C1)C(C)CC(=CCCCCCNC(=N)NC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -81.03324 60 -83.04889 1000 -93.03325 100 -95.0489 220 -107.04888 80 -109.06464 450 -113.0595 100 -119.04897 100 -121.06469 60 -123.08025 90 - -NAME: [(6E,10Z)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 403.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: ALJXWCROGAMOBL-DQHHJRCBSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1)COC(=O)C -RETENTIONTIME: -CCS: 208.938051 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 310 -94.97944 70 -96.95873 440 -101.05942 1000 -169.10112 220 -197.0963 150 -403.19485 50 - -NAME: [(6E,10Z)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 403.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: ALJXWCROGAMOBL-DQHHJRCBSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1)COC(=O)C -RETENTIONTIME: -CCS: 208.938051 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 360 -94.97945 80 -96.95873 570 -101.05943 1000 -169.10118 110 -197.09619 70 - -NAME: [(6E,10Z)-10-(acetyloxymethyl)-6-formyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate -PRECURSORMZ: 403.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O7 -Ontology: Germacranolides and derivatives -INCHIKEY: ALJXWCROGAMOBL-DQHHJRCBSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(C)CC)C1)COC(=O)C -RETENTIONTIME: -CCS: 208.938051 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 520 -79.95595 130 -94.97946 120 -96.95874 1000 -101.05943 880 -118.94077 50 -289.0538 100 - -NAME: 4,7,8-trimethoxy-3,5-dimethylchromen-2-one -PRECURSORMZ: 263.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O5 -Ontology: Coumarins and derivatives -INCHIKEY: PKKTXAMCHLIVDS-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C(OC)=CC(=C2C(OC)=C1C)C -RETENTIONTIME: -CCS: 171.0648289 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 430 -61.98696 60 -96.95879 410 -121.02828 70 -160.841 120 -162.83807 110 -261.06693 70 -262.07071 70 -265.14786 1000 - -NAME: 4,7,8-trimethoxy-3,5-dimethylchromen-2-one -PRECURSORMZ: 263.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O5 -Ontology: Coumarins and derivatives -INCHIKEY: PKKTXAMCHLIVDS-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C(OC)=CC(=C2C(OC)=C1C)C -RETENTIONTIME: -CCS: 171.0648289 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 430 -61.98697 60 -96.95879 1000 -99.92446 60 -160.84099 90 -162.83807 90 -265.14783 420 - -NAME: 4,7,8-trimethoxy-3,5-dimethylchromen-2-one -PRECURSORMZ: 263.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O5 -Ontology: Coumarins and derivatives -INCHIKEY: PKKTXAMCHLIVDS-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C(OC)=CC(=C2C(OC)=C1C)C -RETENTIONTIME: -CCS: 171.0648289 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 250 -79.956 60 -96.95878 1000 -99.92447 60 - -NAME: [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate -PRECURSORMZ: 319.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: Phenol esters -INCHIKEY: OLARKEMZPWGFJU-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1C2(OC2)COC(=O)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 194.2186433 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 310 -61.98695 110 -87.04381 1000 -96.95879 90 -236.0959 60 -321.21011 270 - -NAME: [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate -PRECURSORMZ: 319.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: Phenol esters -INCHIKEY: OLARKEMZPWGFJU-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1C2(OC2)COC(=O)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 194.2186433 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 350 -61.98695 130 -79.95599 80 -87.0438 1000 -96.95879 270 -321.21021 130 - -NAME: [2-[4-methyl-2-(2-methylpropanoyloxy)phenyl]oxiran-2-yl]methyl 2-methylpropanoate -PRECURSORMZ: 319.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: Phenol esters -INCHIKEY: OLARKEMZPWGFJU-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1C2(OC2)COC(=O)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 194.2186433 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 470 -61.98696 190 -79.956 250 -87.04382 1000 -96.95879 570 -99.9245 100 -115.91949 80 -134.89345 60 -223.02791 60 - -NAME: Prolylyphenylalanine -PRECURSORMZ: 261.1244506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18N2O3 -Ontology: Dipeptides -INCHIKEY: IWIANZLCJVYEFX-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 168.4838848 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 70 -87.04375 100 -243.15968 220 -261.17056 1000 -262.17377 140 - -NAME: Prolylyphenylalanine -PRECURSORMZ: 261.1244506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18N2O3 -Ontology: Dipeptides -INCHIKEY: IWIANZLCJVYEFX-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 168.4838848 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03314 100 -59.01242 200 -71.04883 60 -85.06446 90 -87.04375 550 -127.11147 80 -139.11154 80 -155.10663 100 -157.12219 170 -171.13791 90 -181.1223 90 -183.13817 130 -201.14888 70 -243.15971 430 -244.1633 60 -259.15472 90 -261.17047 1000 -262.17389 130 - -NAME: Prolylyphenylalanine -PRECURSORMZ: 261.1244506835938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18N2O3 -Ontology: Dipeptides -INCHIKEY: IWIANZLCJVYEFX-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: 168.4838848 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03315 630 -59.01241 690 -69.03318 80 -71.01242 90 -71.04881 370 -73.02809 80 -83.04881 210 -85.06447 700 -87.04377 1000 -99.08014 190 -125.09586 70 -127.11151 450 -137.09592 130 -139.11151 100 -155.10655 160 -157.12222 220 -171.13797 70 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Depsides and depsidones -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.1442 1000 -302.1478 180 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Depsides and depsidones -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.03604 110 -301.14423 1000 -302.14783 190 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Depsides and depsidones -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -108.02039 180 -109.02821 180 -122.03607 1000 -123.03934 70 -123.04392 100 -301.14429 210 - -NAME: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid -PRECURSORMZ: 373.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: GJZJZRWFRZFTEE-ARJAWSKDSA-N -SMILES: O=C(O)CC1CCC(OC2OC(CO)C(O)C(O)C2O)C1CC=CCC -RETENTIONTIME: -CCS: 202.4464907 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01246 1000 -71.01247 470 -85.02816 60 -89.02306 490 -101.02309 320 -113.02314 200 -119.03378 140 -193.1226 120 -211.13336 100 -373.18661 80 - -NAME: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid -PRECURSORMZ: 373.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: GJZJZRWFRZFTEE-ARJAWSKDSA-N -SMILES: O=C(O)CC1CCC(OC2OC(CO)C(O)C(O)C2O)C1CC=CCC -RETENTIONTIME: -CCS: 202.4464907 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 1000 -71.01247 400 -85.02818 80 -89.02307 190 -101.02312 140 -113.02311 100 -211.13347 60 - -NAME: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid -PRECURSORMZ: 373.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: GJZJZRWFRZFTEE-ARJAWSKDSA-N -SMILES: O=C(O)CC1CCC(OC2OC(CO)C(O)C(O)C2O)C1CC=CCC -RETENTIONTIME: -CCS: 202.4464907 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01246 1000 -71.01247 320 -85.02816 90 - -NAME: Piperanine -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Benzodioxoles -INCHIKEY: QHWOFMXDKFORMO-XVNBXDOJSA-N -SMILES: O=C(C=CCCC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 189.0913821 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01247 100 -284.26761 1000 -285.27075 180 - -NAME: Piperanine -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Benzodioxoles -INCHIKEY: QHWOFMXDKFORMO-XVNBXDOJSA-N -SMILES: O=C(C=CCCC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 189.0913821 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01247 300 -99.92448 50 -100.93236 70 -115.91946 80 -121.02823 110 -284.26752 1000 -285.27057 190 - -NAME: Piperanine -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Benzodioxoles -INCHIKEY: QHWOFMXDKFORMO-XVNBXDOJSA-N -SMILES: O=C(C=CCCC1=CC=C2OCOC2=C1)N3CCCCC3 -RETENTIONTIME: -CCS: 189.0913821 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01247 1000 -61.98697 100 -99.92448 310 -100.93237 250 -115.9195 350 -116.92731 100 -121.02826 120 -268.94305 90 - -NAME: N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 686.3114624023438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H45N9O12 -Ontology: Oligopeptides -INCHIKEY: ZFDAUYPBCXMSBF-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)CN=C(O)CN=C(O)CN=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)C -RETENTIONTIME: -CCS: 260.6107963 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01246 1000 -73.03939 80 -74.02339 60 -95.02377 140 -99.01873 150 -111.05517 60 -112.05042 50 -113.03445 170 -128.08177 70 -130.06102 350 -150.06624 110 -151.05026 70 -156.04042 110 -168.07693 210 -169.07234 90 -185.10356 220 -187.08279 120 -223.11955 70 -224.11444 70 -225.0988 70 -240.14635 70 -242.12573 100 -281.13669 80 -282.12094 60 -299.14728 150 -354.18942 70 - -NAME: N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 686.3114624023438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H45N9O12 -Ontology: Oligopeptides -INCHIKEY: ZFDAUYPBCXMSBF-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)CN=C(O)CN=C(O)CN=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)C -RETENTIONTIME: -CCS: 260.6107963 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01246 1000 -73.03938 150 -74.02339 70 -95.02377 180 -99.01871 200 -111.05506 70 -112.05042 130 -113.03442 230 -130.061 400 -150.06621 80 -156.04041 80 -168.07695 160 -169.07225 120 -185.10358 120 -187.08293 70 -224.11487 60 - -NAME: N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 686.3114624023438 -PRECURSORTYPE: [M-H]- -FORMULA: C27H45N9O12 -Ontology: Oligopeptides -INCHIKEY: ZFDAUYPBCXMSBF-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)CN=C(O)CN=C(O)CN=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)C -RETENTIONTIME: -CCS: 260.6107963 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01247 1000 -73.03936 250 -74.02335 80 -83.02374 110 -95.02374 140 -99.01872 170 -112.05042 220 -113.03441 200 -130.06104 220 - -NAME: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 635.4164428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O9 -Ontology: Triterpenoids -INCHIKEY: SWRXIGFQDQTNKP-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OC1CC2(C3=C(CCC2C(C)(C)C1O)C4(C)CCC(C(C)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 268.1574395 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03318 1000 -59.01245 210 -81.03323 210 -99.04382 450 -101.02309 130 - -NAME: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 635.4164428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O9 -Ontology: Triterpenoids -INCHIKEY: SWRXIGFQDQTNKP-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OC1CC2(C3=C(CCC2C(C)(C)C1O)C4(C)CCC(C(C)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 268.1574395 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.03318 1000 -59.01245 200 -81.03323 260 -99.04382 200 -101.02309 60 - -NAME: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 635.4164428710938 -PRECURSORTYPE: [M-H]- -FORMULA: C36H60O9 -Ontology: Triterpenoids -INCHIKEY: SWRXIGFQDQTNKP-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OC1CC2(C3=C(CCC2C(C)(C)C1O)C4(C)CCC(C(C)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 268.1574395 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -57.03318 1000 -59.01244 180 -81.03321 290 - -NAME: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 483.29632568359386 -PRECURSORTYPE: [M-H]- -FORMULA: C26H44O8 -Ontology: Diterpene glycosides -INCHIKEY: JECOCDKQCZSANH-RFKAOMIISA-N -SMILES: OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: 213.7910923 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01241 1000 -71.01242 610 -73.02808 170 -83.01243 70 -85.0281 200 -87.00734 60 -89.02299 420 -95.01247 70 -101.02302 820 -113.02305 400 -119.03368 80 -161.04443 270 - -NAME: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 483.29632568359386 -PRECURSORTYPE: [M-H]- -FORMULA: C26H44O8 -Ontology: Diterpene glycosides -INCHIKEY: JECOCDKQCZSANH-RFKAOMIISA-N -SMILES: OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: 213.7910923 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01749 60 -59.01241 1000 -71.01241 570 -73.02809 130 -83.01243 80 -85.02809 230 -87.00735 60 -89.02299 160 -95.01248 70 -101.02301 420 -113.02305 180 - -NAME: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 483.29632568359386 -PRECURSORTYPE: [M-H]- -FORMULA: C26H44O8 -Ontology: Diterpene glycosides -INCHIKEY: JECOCDKQCZSANH-RFKAOMIISA-N -SMILES: OCC=C(C)CCC1C(=C)C(OC2OC(CO)C(O)C(O)C2O)CC3C(C)(C)C(O)CCC13C -RETENTIONTIME: -CCS: 213.7910923 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01749 110 -57.03315 60 -59.01242 1000 -71.01242 530 -73.02809 70 -83.01241 60 -85.0281 180 -87.00736 50 -101.02302 80 - -NAME: 2-[2-[5-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1035.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C50H84O22 -Ontology: Diterpene glycosides -INCHIKEY: CEERFMUHIRRAPN-UHFFFAOYSA-N -SMILES: OC1C(O)C(OC(C)C1O)OC2C(O)C(O)C(OC2OC3CC(C)C(C)(CCC(OC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC6OC(C)C(O)C(O)C6O)(C=C)C)C7CCC=C(C)C37C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -73.02811 90 -85.02817 110 -101.02312 110 -126.03104 60 -145.04945 300 -451.30667 240 -452.30991 60 -597.36511 1000 -598.36823 290 -743.42285 200 -744.42621 70 - -NAME: 2-[2-[5-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1035.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C50H84O22 -Ontology: Diterpene glycosides -INCHIKEY: CEERFMUHIRRAPN-UHFFFAOYSA-N -SMILES: OC1C(O)C(OC(C)C1O)OC2C(O)C(O)C(OC2OC3CC(C)C(C)(CCC(OC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC6OC(C)C(O)C(O)C6O)(C=C)C)C7CCC=C(C)C37C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -73.02811 570 -81.03323 160 -83.0125 90 -85.02816 1000 -89.02308 100 -97.02821 190 -99.04388 250 -101.02312 640 -108.02033 60 -109.0282 120 -115.03878 140 -126.031 210 -127.03885 120 -145.04951 940 -451.30594 190 -597.3642 220 -598.36713 60 - -NAME: 2-[2-[5-[4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-5-hydroxy-6-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1035.5380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C50H84O22 -Ontology: Diterpene glycosides -INCHIKEY: CEERFMUHIRRAPN-UHFFFAOYSA-N -SMILES: OC1C(O)C(OC(C)C1O)OC2C(O)C(O)C(OC2OC3CC(C)C(C)(CCC(OC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4OC6OC(C)C(O)C(O)C6O)(C=C)C)C7CCC=C(C)C37C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -73.02811 390 -81.03321 180 -83.01254 60 -85.02816 1000 -85.9996 80 -87.00742 60 -97.02818 260 -99.04387 80 -101.02313 120 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.04894 90 -119.049 70 -163.03903 1000 -164.0423 90 -181.04971 50 -195.06543 590 -196.06894 60 -253.08673 60 -303.12369 490 -304.12723 90 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.04896 60 -119.04902 310 -163.03899 1000 -164.04239 80 -181.04977 60 -195.06558 140 -253.08678 70 -303.12357 70 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.049 1000 -120.05234 70 -163.03899 330 - -NAME: 2-[[6-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H78O20 -Ontology: Steroidal glycosides -INCHIKEY: YVOIYLIDBGUQGX-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC(C)C3CCC4(O)C5CC=C6CC(OC7OC(C)C(OC8OC(C)C(O)C(OC)C8O)C(OC)C7)CCC6(C)C5CCC34C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01246 1000 -73.0281 290 -83.01248 110 -85.02815 380 -87.0074 50 -89.02309 390 -95.01254 90 -97.02819 70 -99.00747 110 -101.02312 910 -111.04385 90 -113.02312 530 -119.03369 150 -125.02312 150 -143.03381 80 -159.02882 60 -161.04445 250 -333.24335 60 -477.32202 60 - -NAME: 2-[[6-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H78O20 -Ontology: Steroidal glycosides -INCHIKEY: YVOIYLIDBGUQGX-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC(C)C3CCC4(O)C5CC=C6CC(OC7OC(C)C(OC8OC(C)C(O)C(OC)C8O)C(OC)C7)CCC6(C)C5CCC34C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.01246 1000 -73.0281 300 -83.01248 140 -85.02815 520 -87.00742 60 -89.02309 190 -95.01255 100 -97.02818 70 -99.00745 100 -101.02311 590 -111.04385 60 -113.02312 340 -125.02316 100 -161.04448 60 - -NAME: 2-[[6-[1-[3-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5013427734375 -PRECURSORTYPE: [M-H]- -FORMULA: C47H78O20 -Ontology: Steroidal glycosides -INCHIKEY: YVOIYLIDBGUQGX-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC(C)C3CCC4(O)C5CC=C6CC(OC7OC(C)C(OC8OC(C)C(O)C(OC)C8O)C(OC)C7)CCC6(C)C5CCC34C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -69.0332 60 -71.01247 1000 -73.0281 260 -83.0125 130 -83.04886 50 -85.02815 570 -87.0074 60 -95.01252 90 -97.02814 70 -99.0075 60 -101.02314 190 -113.02316 80 - -NAME: (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Diterpene lactones -INCHIKEY: PEEGIHKIWQFTKW-PWEDHXQCSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C45COC5(CO)CC(O)CC34 -RETENTIONTIME: -CCS: 197.1652359 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -84.02033 150 -151.07535 120 -201.12779 80 -237.12822 160 -249.12823 160 -255.13895 80 -257.15469 70 -267.13904 1000 -268.1424 180 -285.14957 420 -286.15298 80 -299.12881 150 -301.14462 60 -311.12891 60 -329.1395 660 -330.14279 130 - -NAME: (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Diterpene lactones -INCHIKEY: PEEGIHKIWQFTKW-PWEDHXQCSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C45COC5(CO)CC(O)CC34 -RETENTIONTIME: -CCS: 197.1652359 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -67.01758 70 -83.04886 170 -84.0203 340 -107.0489 80 -109.02823 310 -121.06457 160 -133.06473 160 -151.07532 260 -173.09634 170 -175.11188 90 -187.11192 70 -201.12781 190 -205.12277 90 -211.11217 80 -214.20461 110 -223.11241 70 -231.11768 60 -237.1281 420 -239.14378 110 -249.12823 330 -251.10767 120 -255.13901 210 -257.15466 100 -267.13892 1000 -268.14236 180 -285.14957 290 -299.12857 190 -301.14444 70 -311.12897 90 -329.1395 280 - -NAME: (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one -PRECURSORMZ: 377.1605834960938 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O7 -Ontology: Diterpene lactones -INCHIKEY: PEEGIHKIWQFTKW-PWEDHXQCSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C45COC5(CO)CC(O)CC34 -RETENTIONTIME: -CCS: 197.1652359 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -67.01754 610 -69.03318 120 -81.03317 110 -83.04884 190 -84.02036 330 -93.03324 80 -95.0489 160 -106.04107 50 -107.04888 170 -109.02819 1000 -109.06451 60 -119.049 100 -121.06465 440 -122.03608 90 -133.06468 450 -143.08542 80 -147.08044 60 -151.07539 50 -155.08549 70 -157.0648 110 -159.08044 130 -161.09612 200 -169.10121 50 -171.08052 60 -173.09622 330 -175.11188 220 -185.09633 50 -187.11208 100 -211.11195 90 -219.72305 70 -221.09665 140 -233.09647 50 -237.12816 260 -249.12828 80 -251.10745 430 -267.13892 60 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 373.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QOLJILMTPKQQQA-KWEBYEANSA-N -SMILES: OCC1OC(OC(C)CCC2=C(C)CC(O)CC2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 201.2974612 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 1000 -71.01245 700 -73.02812 90 -78.98454 100 -79.95598 60 -80.96382 60 -85.02814 160 -89.02304 500 -89.04144 60 -94.97948 90 -95.01252 50 -96.95878 70 -101.02307 360 -113.02311 250 -119.03374 120 -124.9724 130 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 373.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QOLJILMTPKQQQA-KWEBYEANSA-N -SMILES: OCC1OC(OC(C)CCC2=C(C)CC(O)CC2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 201.2974612 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 1000 -71.01246 620 -73.02811 70 -78.98454 150 -79.95599 80 -80.96382 60 -83.01247 50 -85.02814 180 -89.02306 210 -89.04146 60 -94.97949 90 -95.01253 50 -96.95876 70 -101.0231 180 -113.02313 130 -124.9724 80 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 373.2231750488281 -PRECURSORTYPE: [M-H]- -FORMULA: C19H34O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QOLJILMTPKQQQA-KWEBYEANSA-N -SMILES: OCC1OC(OC(C)CCC2=C(C)CC(O)CC2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 201.2974612 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 1000 -63.96104 60 -71.01245 490 -72.99173 50 -78.98454 250 -79.95599 140 -80.96383 70 -85.02814 140 -94.97948 100 -96.95878 90 -208.97571 60 - -NAME: 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Phenylpyrrolidines -INCHIKEY: XPUOZJJNPJXFTD-UHFFFAOYSA-N -SMILES: O=C1C=C2N(C)CCC2(C3=CC=C(OC)C(OC)=C3)CC1 -RETENTIONTIME: -CCS: 182.0715821 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 140 -284.26752 1000 -285.2706 180 - -NAME: 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Phenylpyrrolidines -INCHIKEY: XPUOZJJNPJXFTD-UHFFFAOYSA-N -SMILES: O=C1C=C2N(C)CCC2(C3=CC=C(OC)C(OC)=C3)CC1 -RETENTIONTIME: -CCS: 182.0715821 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 410 -100.93231 60 -115.91947 70 -121.0282 80 -196.05232 50 -227.07094 150 -268.94318 60 -284.26736 1000 -285.27048 190 - -NAME: 3a-(3,4-dimethoxyphenyl)-1-methyl-2,3,4,5-tetrahydroindol-6-one -PRECURSORMZ: 286.1448669433594 -PRECURSORTYPE: [M-H]- -FORMULA: C17H21NO3 -Ontology: Phenylpyrrolidines -INCHIKEY: XPUOZJJNPJXFTD-UHFFFAOYSA-N -SMILES: O=C1C=C2N(C)CCC2(C3=CC=C(OC)C(OC)=C3)CC1 -RETENTIONTIME: -CCS: 182.0715821 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -61.98697 50 -99.92451 270 -100.9323 170 -115.91943 240 -116.92727 120 -121.02813 80 -195.04442 60 -196.05232 320 -199.03941 60 -212.04729 130 -268.94333 180 - -NAME: 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid -PRECURSORMZ: 352.1401672363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO7 -Ontology: Benzyloxycarbonyls -INCHIKEY: VDRDRMCAECTSGB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -147.06508 1000 -148.06845 60 - -NAME: 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid -PRECURSORMZ: 352.1401672363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO7 -Ontology: Benzyloxycarbonyls -INCHIKEY: VDRDRMCAECTSGB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -85.02814 140 -101.02312 80 -103.03878 140 -147.06514 1000 -148.06844 60 - -NAME: 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid -PRECURSORMZ: 352.1401672363281 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO7 -Ontology: Benzyloxycarbonyls -INCHIKEY: VDRDRMCAECTSGB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -57.03318 250 -73.02813 90 -85.02813 1000 -101.02308 260 -101.05949 120 -103.03873 360 -147.06511 710 - -NAME: alpha-guaiaconic acid -PRECURSORMZ: 339.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O5 -Ontology: 2,5-diphenylfurans -INCHIKEY: OIXPKFRMEUTHOG-UHFFFAOYSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC(C3=CC=C(O)C(OC)=C3)=C(C2C)C -RETENTIONTIME: -CCS: 204.015774 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -309.07663 310 -310.08014 60 -324.10013 1000 -325.10339 200 -339.19965 60 - -NAME: alpha-guaiaconic acid -PRECURSORMZ: 339.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O5 -Ontology: 2,5-diphenylfurans -INCHIKEY: OIXPKFRMEUTHOG-UHFFFAOYSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC(C3=CC=C(O)C(OC)=C3)=C(C2C)C -RETENTIONTIME: -CCS: 204.015774 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -281.0817 380 -282.08514 70 -309.0766 1000 -310.08008 180 -324.10013 570 -325.10342 110 -339.19968 70 - -NAME: alpha-guaiaconic acid -PRECURSORMZ: 339.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O5 -Ontology: 2,5-diphenylfurans -INCHIKEY: OIXPKFRMEUTHOG-UHFFFAOYSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC(C3=CC=C(O)C(OC)=C3)=C(C2C)C -RETENTIONTIME: -CCS: 204.015774 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -173.05991 130 -183.01122 120 -225.09172 50 -238.06325 110 -239.07092 80 -250.06326 80 -253.08675 190 -265.08688 70 -281.0817 1000 -282.08511 180 -309.0766 130 - -NAME: (3R,4R,6aR,6bS,8aS,14bR)-8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: LEXLFIULVWKBPT-FXLGSDSZSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 322.2589528 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.02309 80 -485.32684 1000 -486.33069 270 - -NAME: (3R,4R,6aR,6bS,8aS,14bR)-8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: LEXLFIULVWKBPT-FXLGSDSZSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 322.2589528 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.02307 60 -485.32715 1000 -486.33026 270 - -NAME: (3R,4R,6aR,6bS,8aS,14bR)-8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 955.4907836914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: LEXLFIULVWKBPT-FXLGSDSZSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 322.2589528 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01244 310 -73.02809 310 -83.01253 60 -85.02812 90 -87.00742 70 -101.02309 220 -219.59175 120 -421.31104 290 -423.32568 80 -439.32153 170 -467.3158 130 -485.32706 1000 -486.33078 140 - -NAME: (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 367.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DKYFESWWIPJYTA-DVQDXYAYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=C(C=CC(O)(C)C)C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 208.3302664 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01244 100 -80.9638 50 -94.97947 100 -96.95877 190 -119.04898 50 -135.04391 520 -139.03883 290 -148.0154 130 -176.01047 420 -177.01895 150 -221.08136 80 -270.05341 100 -283.26416 170 -284.26761 60 -293.08197 420 -294.08539 80 -298.04803 420 -299.05502 180 -309.07672 60 -311.05637 50 -324.10013 60 -335.09302 80 -335.12872 60 -337.07184 350 -337.10742 140 -338.07556 70 -339.12369 180 -349.14441 70 -351.08743 60 -351.12372 90 -352.09494 70 -367.0838 60 -367.11847 1000 -367.15494 220 -367.2338 60 -368.12183 220 -369.09772 140 - -NAME: (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 367.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DKYFESWWIPJYTA-DVQDXYAYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=C(C=CC(O)(C)C)C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 208.3302664 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 67 -59.01244 180 -79.95598 140 -80.96381 110 -94.97951 170 -96.95876 480 -99.92449 60 -108.02035 80 -110.97444 80 -119.04891 110 -120.02033 50 -121.02818 90 -124.0153 180 -135.00758 120 -135.04393 890 -136.04726 70 -139.03888 370 -148.01549 390 -149.02367 140 -161.02338 50 -163.03903 60 -171.04422 60 -175.07552 60 -176.01057 430 -177.01891 190 -189.05487 60 -201.01852 70 -202.06281 70 -203.07057 60 -206.05769 50 -214.31155 50 -221.08141 70 -255.02983 100 -265.05048 50 -265.08704 100 -267.0661 100 -270.05319 340 -271.05679 50 -272.82892 70 -278.05777 50 -279.06598 110 -281.04526 120 -281.0816 50 -282.05249 70 -283.26398 160 -284.26733 50 -293.08176 850 -294.08517 160 -297.04019 120 -298.04794 350 -299.05551 220 -309.04041 120 -309.07663 120 -311.056 180 -319.09711 80 -321.07629 80 -324.09967 80 -335.09286 160 -336.0979 50 -337.07175 1000 -337.10626 180 -338.07498 190 -339.12381 70 -351.08682 70 -367.11884 310 -367.23312 100 -368.12228 70 -369.09793 70 - -NAME: (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 367.1550903320312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DKYFESWWIPJYTA-DVQDXYAYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=C(C=CC(O)(C)C)C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 208.3302664 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 78 -59.01245 200 -65.00188 120 -68.99686 50 -79.95597 330 -80.96382 130 -91.01755 80 -92.02541 70 -93.03326 60 -94.97947 180 -95.01253 130 -96.95876 650 -99.92445 150 -107.01255 50 -107.0489 60 -108.0204 190 -109.02816 90 -110.97449 80 -115.9194 60 -117.03328 70 -119.04896 130 -121.02823 190 -124.01536 420 -132.02051 60 -133.02831 120 -134.03616 70 -135.00752 120 -135.04391 1000 -136.04736 80 -139.03882 140 -145.02835 90 -147.04399 120 -148.0154 380 -149.02347 230 -151.00262 60 -159.04408 80 -161.02338 100 -163.00262 90 -163.039 120 -171.04414 140 -173.02353 90 -173.0598 80 -175.00275 70 -175.03917 70 -176.01051 100 -177.01859 90 -189.05487 50 -191.03419 50 -199.03925 60 -201.0186 440 -201.05499 60 -211.03986 50 -225.05545 60 -227.03448 140 -239.07324 50 -249.05548 160 -250.06296 90 -251.0706 80 -253.05014 60 -255.02965 260 -265.05051 60 -265.08698 80 -267.02988 70 -267.06613 100 -270.05322 60 -277.05063 170 -278.05695 50 -279.06607 150 -281.04544 200 -281.08182 60 -282.05118 50 -293.08194 240 -295.06079 60 -297.04041 50 -309.04068 70 -309.07666 190 -319.06104 70 -335.09274 60 -337.07172 240 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 70 -93.0332 550 -119.04891 310 -121.02825 110 -145.02834 100 -197.05995 250 -198.06821 70 -213.05505 110 -224.04741 90 -225.05513 710 -226.06311 400 -227.06947 80 -240.04242 200 -241.05026 170 -252.04213 60 -253.05026 440 -254.05539 100 -261.09186 50 -263.07114 110 -265.0506 70 -265.08667 140 -267.0661 70 -273.09201 80 -277.08676 120 -279.10217 170 -289.08688 140 -291.06592 100 -291.10275 120 -301.08701 80 -302.09439 90 -303.06641 120 -303.10202 140 -304.07339 90 -305.08176 240 -307.09756 60 -315.10248 130 -317.08157 180 -318.08777 90 -319.09711 100 -329.08145 200 -330.08591 60 -331.09723 80 -333.07669 360 -334.08057 90 -341.08154 80 -342.0885 80 -343.09702 200 -344.10117 50 -345.07648 350 -346.08371 450 -347.09186 1000 -348.09604 240 -359.09247 600 -360.09668 190 -365.11768 50 -367.13342 160 -369.11279 440 -370.11658 120 -383.12848 140 -385.14429 320 -386.14825 100 -391.13373 80 -393.1131 70 -395.09222 60 -409.14389 130 -411.12338 370 -412.12726 110 -435.12332 280 -436.12711 90 -453.13391 490 -454.13815 170 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -93.03321 920 -119.04897 520 -121.02825 160 -145.02834 130 -185.06003 70 -196.05209 70 -197.06006 320 -198.06772 140 -209.06023 80 -211.03949 100 -213.05499 100 -213.51935 130 -224.04718 140 -225.05511 1000 -226.06189 230 -227.07004 50 -240.04233 200 -241.04961 90 -253.05026 330 -254.05553 50 -261.09177 100 -263.07132 170 -265.08664 140 -273.09201 140 -275.07123 110 -276.07831 50 -277.0867 220 -279.10242 200 -289.08667 160 -291.06583 70 -291.10248 120 -301.08676 160 -303.06616 150 -303.1019 70 -304.07288 100 -305.0817 200 -315.10239 70 -317.08154 210 -318.08743 70 -329.08145 120 -333.07654 120 -341.08139 70 -342.0882 50 -343.09671 100 -345.07642 320 -346.08273 170 -347.09164 180 -359.09244 100 -365.11789 80 -367.13348 110 -369.11292 260 -370.1174 70 -383.12866 90 -385.14401 100 -393.11334 70 -411.12357 100 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -93.03323 1000 -117.0333 100 -119.04898 550 -121.02821 130 -143.04897 120 -145.02834 60 -169.06483 70 -180.05714 70 -181.06505 140 -183.04427 170 -196.05199 60 -197.06003 150 -209.06035 50 -211.03954 70 -225.05524 420 -259.0762 60 -263.07095 70 -273.09177 70 -275.07114 160 -277.08658 60 -301.08673 60 -303.0658 60 - -NAME: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadec-4-en-11-one -PRECURSORMZ: 529.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O12 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: TYXFVKGQQWDJKA-YFXVJPQZSA-N -SMILES: O=C1OC2C(O)C3C(O)(C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C5C(O)C(O)C(C)C1C25C)C -RETENTIONTIME: -CCS: 226.5125127 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01243 120 -71.01243 210 -73.02808 90 -85.02812 100 -99.04382 60 -101.02306 240 -113.02311 160 -115.03871 90 -217.12282 70 -251.12871 100 -269.15457 260 -287.16504 70 -313.14423 180 -331.15479 1000 -332.15805 190 -349.16534 660 -350.16861 130 -365.16019 670 -366.16357 130 -367.17587 650 -368.17926 130 - -NAME: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadec-4-en-11-one -PRECURSORMZ: 529.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O12 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: TYXFVKGQQWDJKA-YFXVJPQZSA-N -SMILES: O=C1OC2C(O)C3C(O)(C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C5C(O)C(O)C(C)C1C25C)C -RETENTIONTIME: -CCS: 226.5125127 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -55.01749 80 -57.03316 90 -59.01243 350 -71.01243 470 -73.02808 180 -81.03319 140 -83.01243 110 -83.04882 70 -85.02813 280 -97.0281 70 -99.04379 260 -101.02306 350 -113.02309 300 -115.03877 320 -121.06454 80 -149.05962 60 -159.08035 150 -185.09628 80 -189.12767 140 -213.0907 60 -213.12785 50 -215.10718 90 -217.12288 220 -221.11772 130 -225.12788 50 -225.16418 120 -227.1436 70 -233.11763 70 -241.15939 80 -251.12842 110 -251.14389 70 -253.12314 50 -254.13084 140 -269.15457 840 -270.15802 150 -285.14941 60 -287.16525 150 -313.14432 300 -314.14786 50 -321.17044 60 -331.15494 890 -332.15814 170 -349.16534 330 -350.16855 60 -365.16022 1000 -366.16367 190 -367.17599 140 - -NAME: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadec-4-en-11-one -PRECURSORMZ: 529.2290649414062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O12 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: TYXFVKGQQWDJKA-YFXVJPQZSA-N -SMILES: O=C1OC2C(O)C3C(O)(C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C5C(O)C(O)C(C)C1C25C)C -RETENTIONTIME: -CCS: 226.5125127 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 64 -55.0175 390 -57.03316 340 -59.01243 1000 -69.0332 230 -71.01243 900 -71.04884 230 -73.0281 270 -81.03318 710 -83.01244 180 -83.04887 250 -84.02031 90 -85.02812 490 -94.97941 50 -95.01247 70 -95.04887 150 -97.02812 380 -99.04377 560 -100.9322 140 -101.02306 190 -107.04892 60 -109.06461 90 -113.02309 190 -115.0388 210 -115.9194 130 -119.0853 90 -121.06461 440 -123.04388 120 -123.08026 90 -135.08032 100 -137.05951 70 -139.07516 70 -144.05688 130 -147.08034 110 -149.05951 200 -157.06488 50 -159.08041 270 -161.09612 90 -163.07542 100 -171.08043 70 -173.09612 80 -185.0963 230 -186.06763 90 -187.07545 150 -187.11224 100 -189.12776 220 -197.09641 60 -199.11209 60 -201.09129 50 -203.10706 70 -211.11221 190 -217.12267 60 -221.11769 110 -225.12799 150 -225.16429 70 -227.14357 90 -239.10718 280 -241.15926 160 -251.14378 70 -253.123 200 -254.13075 180 -257.11801 80 -269.15457 290 -271.13318 60 -365.16025 120 - -NAME: 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one -PRECURSORMZ: 249.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10N2O2 -Ontology: Indolonaphthyridine alkaloids -INCHIKEY: OWCRARVHWCCRAG-UHFFFAOYSA-N -SMILES: O=C1C=CC2=NC=CC=3C4=CC=C(OC)C=C4N1C23 -RETENTIONTIME: -CCS: 162.483308 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -160.91301 70 -175.90865 400 -176.90805 1000 -178.91013 260 -184.00089 280 -184.50349 70 -206.04784 90 -248.0797 360 -248.58136 100 -249.15044 60 -250.1442 110 - -NAME: 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one -PRECURSORMZ: 249.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10N2O2 -Ontology: Indolonaphthyridine alkaloids -INCHIKEY: OWCRARVHWCCRAG-UHFFFAOYSA-N -SMILES: O=C1C=CC2=NC=CC=3C4=CC=C(OC)C=C4N1C23 -RETENTIONTIME: -CCS: 162.483308 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -79.95595 60 -130.94254 50 -145.88951 60 -145.8979 70 -146.89732 180 -160.91304 80 -175.90866 400 -176.908 1000 -176.99294 50 -178.91014 270 -184.00085 660 -184.50262 120 -206.04781 150 -248.07973 70 -250.14438 130 - -NAME: 13-methoxy-1,6-diazatetracyclo[7.6.1.0?,??.0??,??]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one -PRECURSORMZ: 249.0669555664062 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10N2O2 -Ontology: Indolonaphthyridine alkaloids -INCHIKEY: OWCRARVHWCCRAG-UHFFFAOYSA-N -SMILES: O=C1C=CC2=NC=CC=3C4=CC=C(OC)C=C4N1C23 -RETENTIONTIME: -CCS: 162.483308 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01243 60 -79.95596 320 -96.95876 50 -115.91936 60 -132.918 70 -144.89003 60 -145.88957 150 -145.8979 390 -146.89729 1000 -148.89938 250 -175.90866 170 -176.90808 460 -178.91016 110 -184.00089 410 -184.50246 70 -206.04784 140 -250.14456 50 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 80 -293.04523 1000 -294.04868 160 -311.05588 80 -413.08734 110 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 120 -293.04529 1000 -294.04874 160 -311.05585 50 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1511840820312 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 450 -71.01244 150 -117.03322 880 -118.03658 60 -131.01251 190 -163.03886 80 -173.02335 400 -175.00259 620 -283.06079 90 -293.04538 1000 -294.04871 160 - -NAME: 2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one -PRECURSORMZ: 257.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O3 -Ontology: 2-methoxychromones -INCHIKEY: WAPMVTHIMHEOAB-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(OC)=C1C(C=C)(C)C)=CC=CC2C -RETENTIONTIME: -CCS: 167.5290447 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23288 1000 -256.23627 320 - -NAME: 2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one -PRECURSORMZ: 257.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O3 -Ontology: 2-methoxychromones -INCHIKEY: WAPMVTHIMHEOAB-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(OC)=C1C(C=C)(C)C)=CC=CC2C -RETENTIONTIME: -CCS: 167.5290447 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.23271 1000 -256.23615 340 - -NAME: 2-methoxy-5-methyl-3-(2-methylbut-3-en-2-yl)chromen-4-one -PRECURSORMZ: 257.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O3 -Ontology: 2-methoxychromones -INCHIKEY: WAPMVTHIMHEOAB-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(OC)=C1C(C=C)(C)C)=CC=CC2C -RETENTIONTIME: -CCS: 167.5290447 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 162 -50.13341 90 -50.22599 60 -50.44762 80 -50.45679 90 -50.51752 80 -50.87259 60 -51.22128 80 -51.51338 80 -51.61144 80 -52.13127 60 -52.13614 80 -52.22373 90 -52.34724 80 -52.42596 90 -52.59264 70 -52.97352 90 -53.14985 80 -53.20192 80 -53.46896 50 -53.61726 80 -53.66428 80 -53.73991 90 -54.17632 90 -55.33128 80 -55.71809 80 -56.00382 60 -56.05711 80 -56.58465 90 -57.2898 80 -57.30179 90 -57.3296 110 -58.57597 80 -59.01247 240 -59.16993 80 -59.25606 50 -59.81263 80 -60.12002 80 -60.33498 90 -60.37866 70 -61.12402 60 -61.74952 60 -62.38971 80 -64.86377 90 -65.02935 80 -65.24384 110 -65.76942 100 -67.01123 80 -67.31286 90 -67.88415 100 -68.76977 80 -70.17898 80 -70.35922 90 -73.35754 70 -74.57507 90 -74.63154 80 -75.04957 80 -75.91968 50 -76.56555 90 -76.85512 100 -77.27763 90 -79.96508 70 -82.06247 70 -82.77101 70 -83.00883 80 -84.18542 100 -85.2603 50 -85.99968 100 -86.14792 80 -86.70111 80 -89.74065 70 -90.41906 100 -90.97884 80 -91.18513 80 -91.66199 70 -92.26765 80 -92.50008 80 -92.82064 80 -93.07125 60 -93.30641 80 -94.55282 90 -95.36362 80 -96.71967 80 -96.95879 700 -97.59882 100 -98.1232 100 -98.18365 100 -99.37982 70 -99.76984 90 -99.92445 180 -100.27737 90 -101.06071 70 -102.76189 70 -103.8642 70 -104.80592 80 -105.69121 50 -105.79848 80 -107.23093 80 -108.92235 90 -108.93931 60 -109.50497 80 -112.02161 100 -112.46574 90 -112.83165 90 -113.38072 70 -114.04701 90 -114.47343 80 -115.91925 290 -116.48116 80 -116.71902 90 -117.5077 60 -118.56374 90 -120.39293 60 -120.82623 80 -120.84895 110 -121.26864 50 -123.13789 80 -124.04652 50 -126.897 80 -127.14197 90 -128.46378 50 -130.35063 80 -134.70627 90 -141.43216 100 -142.51372 70 -148.5719 80 -149.08641 100 -151.20003 80 -151.77069 90 -154.38159 100 -160.769 90 -161.12212 60 -161.77635 110 -172.96068 80 -178.8228 80 -180.3094 90 -184.03519 90 -190.7953 60 -197.64043 90 -202.86523 110 -203.07845 100 -205.27965 110 -205.45985 90 -206.37596 60 -207.39452 110 -209.20016 80 -209.70184 110 -214.38168 90 -218.36832 70 -219.27203 1000 -220.59221 80 -224.30269 90 -232.23097 100 -232.73738 90 -242.00941 90 -245.44878 90 -258.49469 90 -262.99048 90 -264.83218 60 -266.23566 110 -269.49716 70 -277.23657 60 -279.82224 90 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol -PRECURSORMZ: 349.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O2 -Ontology: Stilbenes -INCHIKEY: PHPXAJCVSGIDFH-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -203.10704 70 -215.10715 100 -237.09163 60 -251.10736 170 -293.15448 130 -349.21677 1000 -350.22031 250 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol -PRECURSORMZ: 349.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O2 -Ontology: Stilbenes -INCHIKEY: PHPXAJCVSGIDFH-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -91.05391 70 -109.06456 100 -189.09128 100 -201.09132 60 -203.10698 460 -204.11028 60 -215.1071 610 -216.11043 80 -225.0914 80 -237.09171 290 -239.10733 270 -243.13863 170 -251.10733 1000 -252.11084 170 -257.15439 60 -263.10754 80 -281.15405 60 -293.15448 400 -294.15839 80 -349.21689 510 -350.22021 130 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol -PRECURSORMZ: 349.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O2 -Ontology: Stilbenes -INCHIKEY: PHPXAJCVSGIDFH-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -95.0489 60 -107.04887 50 -109.06457 220 -134.03618 90 -135.04401 80 -146.03607 310 -147.04414 290 -148.05188 330 -159.04419 190 -160.05185 800 -161.05507 50 -172.05211 140 -187.07565 170 -189.09129 160 -199.0757 80 -201.09138 150 -203.10698 610 -215.10706 740 -216.11028 70 -225.09131 50 -237.09171 350 -239.1075 220 -243.13849 200 -251.10741 1000 -252.11093 160 -257.15448 80 -263.10739 80 - -NAME: 3-methoxy-2-(3-methylbut-2-enyl)-5-pentylphenol -PRECURSORMZ: 261.1860046386719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O2 -Ontology: Methoxyphenols -INCHIKEY: FCNLMUQPSJEBQE-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: 185.9650843 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.10686 370 -203.10703 90 -261.18585 1000 -262.18936 200 - -NAME: 3-methoxy-2-(3-methylbut-2-enyl)-5-pentylphenol -PRECURSORMZ: 261.1860046386719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O2 -Ontology: Methoxyphenols -INCHIKEY: FCNLMUQPSJEBQE-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: 185.9650843 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -191.10684 1000 -192.11031 120 -203.10704 230 -261.18588 290 -262.1893 60 - -NAME: 3-methoxy-2-(3-methylbut-2-enyl)-5-pentylphenol -PRECURSORMZ: 261.1860046386719 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O2 -Ontology: Methoxyphenols -INCHIKEY: FCNLMUQPSJEBQE-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: 185.9650843 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.10686 1000 -192.11035 120 -203.10701 190 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -177.05469 100 -211.07564 1000 -212.07913 140 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -177.05469 80 -210.06793 90 -211.07565 1000 -212.07916 140 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 355.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03321 60 -117.03333 80 -145.02837 80 -210.0679 1000 -211.07602 730 -212.07933 110 - -NAME: 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: FISIJWVRKFHLSM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.05945 1000 -303.23285 470 -405.30099 280 -406.30411 80 - -NAME: 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: FISIJWVRKFHLSM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.05945 1000 -303.23282 260 - -NAME: 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 405.301025390625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H42O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: FISIJWVRKFHLSM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -101.05944 1000 - -NAME: [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AZKQDXZMKREFDY-LGKDJQOASA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 217.5108928 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -99.00739 60 -119.04897 390 -139.03882 50 -145.02829 730 -146.0316 60 -163.03894 1000 -164.04227 90 -165.05461 50 - -NAME: [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AZKQDXZMKREFDY-LGKDJQOASA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 217.5108928 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 90 -71.01244 60 -99.00745 100 -117.03324 160 -119.04893 920 -120.05225 60 -139.03882 70 -145.02823 1000 -146.03163 90 -163.03891 560 - -NAME: [(1S,4aS,5R,7S)-4a,5-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 509.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: Iridoid O-glycosides -INCHIKEY: AZKQDXZMKREFDY-LGKDJQOASA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 217.5108928 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 150 -71.01243 90 -97.02809 70 -99.00745 100 -117.03327 1000 -118.0367 70 -119.04896 830 -120.05229 60 -145.02826 760 -146.03169 60 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: SCUSKAVTYFDOEU-YLHHEPAUSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2)CCC(O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.2408338 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01242 340 -71.01242 350 -73.02808 180 -83.01243 90 -85.02811 210 -89.02303 60 -99.0074 50 -101.02304 410 -113.02308 190 -165.091 1000 -166.09433 100 -327.14481 110 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: SCUSKAVTYFDOEU-YLHHEPAUSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2)CCC(O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.2408338 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -55.0175 80 -59.01242 510 -71.01242 370 -73.0281 170 -83.01244 120 -85.02809 240 -101.02303 290 -113.02309 110 -165.09102 1000 -166.09436 100 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 327.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: SCUSKAVTYFDOEU-YLHHEPAUSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2)CCC(O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 185.2408338 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -55.01749 180 -57.03315 110 -59.01242 880 -71.01241 470 -73.02808 130 -83.01244 100 -85.02811 240 -101.02309 90 -106.04105 240 -121.06452 90 -165.09103 1000 -166.09442 100 -183.01111 60 - -NAME: 4-[(7R,11S,14S,16R)-14-[(4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one -PRECURSORMZ: 837.3914184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O17 -Ontology: O-glycosyl compounds -INCHIKEY: DVFXEUYOOYUTOA-DYCWBZJYSA-N -SMILES: O=C1OCC(=C1)C2=CCC34OC54CCC6CC(OC7OC(C)C(OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(OC)C7)CCC6(C)C5CCC23C -RETENTIONTIME: -CCS: 299.8457572 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 590 -71.01244 1000 -73.02809 310 -83.01249 110 -85.02812 460 -87.00742 50 -89.02306 350 -95.01247 80 -97.02815 70 -99.00741 120 -101.02307 920 -113.02309 490 -119.03363 110 -125.02312 130 -143.03375 80 -159.02885 70 -161.04442 310 -513.28552 130 - -NAME: 4-[(7R,11S,14S,16R)-14-[(4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one -PRECURSORMZ: 837.3914184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O17 -Ontology: O-glycosyl compounds -INCHIKEY: DVFXEUYOOYUTOA-DYCWBZJYSA-N -SMILES: O=C1OCC(=C1)C2=CCC34OC54CCC6CC(OC7OC(C)C(OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(OC)C7)CCC6(C)C5CCC23C -RETENTIONTIME: -CCS: 299.8457572 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 720 -71.01243 1000 -73.0281 320 -83.01247 140 -85.02811 560 -87.00739 50 -89.02304 200 -95.01246 100 -97.02812 70 -99.00739 100 -101.02305 600 -113.0231 330 -125.02315 90 -161.04443 70 - -NAME: 4-[(7R,11S,14S,16R)-14-[(4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one -PRECURSORMZ: 837.3914184570312 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O17 -Ontology: O-glycosyl compounds -INCHIKEY: DVFXEUYOOYUTOA-DYCWBZJYSA-N -SMILES: O=C1OCC(=C1)C2=CCC34OC54CCC6CC(OC7OC(C)C(OC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(OC)C7)CCC6(C)C5CCC23C -RETENTIONTIME: -CCS: 299.8457572 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01242 860 -69.03319 70 -71.01244 1000 -73.0281 280 -83.01248 130 -83.04884 70 -85.02811 590 -87.0074 50 -95.01247 90 -97.02812 70 -99.00738 70 -101.02307 190 -113.02306 90 - -NAME: Abruquinone B -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Isoflavanquinones -INCHIKEY: TZOHVRDKXUMVIU-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C(OC)=C1OC)C2COC3=C(OC)C(OC)=C(OC)C=C3C2 -RETENTIONTIME: -CCS: 208.7511033 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -179.03407 70 -180.04189 200 -181.04974 50 -195.06546 140 -329.03033 150 -331.0459 60 -344.05365 810 -345.06052 500 -346.06854 220 -359.07712 1000 -360.08362 520 -361.09229 280 -374.10052 50 -375.10818 150 -376.11511 70 - -NAME: Abruquinone B -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Isoflavanquinones -INCHIKEY: TZOHVRDKXUMVIU-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C(OC)=C1OC)C2COC3=C(OC)C(OC)=C(OC)C=C3C2 -RETENTIONTIME: -CCS: 208.7511033 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01241 60 -164.01045 70 -165.0183 160 -179.03398 90 -180.04193 200 -181.04973 60 -301.03528 150 -313.035 100 -314.00665 70 -315.01416 70 -316.05832 60 -329.03015 900 -330.03641 380 -331.04565 300 -344.05359 1000 -345.06049 790 -346.06808 250 -359.07703 220 -360.08356 120 -361.09219 80 - -NAME: Abruquinone B -PRECURSORMZ: 389.1241760253906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O8 -Ontology: Isoflavanquinones -INCHIKEY: TZOHVRDKXUMVIU-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C(OC)=C1OC)C2COC3=C(OC)C(OC)=C(OC)C=C3C2 -RETENTIONTIME: -CCS: 208.7511033 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -59.01242 100 -123.00751 160 -124.98676 50 -137.02312 200 -151.00256 220 -152.01031 100 -164.01044 250 -165.01833 500 -166.02606 110 -174.03122 60 -177.01834 70 -186.0314 90 -202.02649 390 -203.03433 140 -204.04211 80 -213.01886 60 -214.0266 230 -215.03439 110 -217.04996 160 -227.03456 70 -229.04999 100 -230.02168 340 -231.02904 100 -232.0372 60 -241.01381 90 -242.02165 460 -243.0294 210 -244.03714 110 -245.04515 90 -255.02959 50 -257.04514 110 -258.01675 720 -259.02402 230 -269.0087 110 -270.01666 250 -271.02448 190 -273.04031 130 -285.04007 100 -286.01178 1000 -287.01923 770 -288.0256 100 -295.99603 70 -297.00366 100 -298.01147 140 -299.01923 90 -301.03522 530 -302.03992 130 -313.03497 100 -314.00665 500 -315.01425 590 -316.022 420 -329.03018 560 -330.0368 260 -331.04556 160 -345.061 60 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 272.4926459 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03247 290 -285.04019 1000 -286.04373 140 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 272.4926459 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -227.03439 110 -229.05 160 -255.02948 280 -256.03635 60 -257.04523 150 -284.03226 550 -285.03998 1000 -286.04364 130 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 272.4926459 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -93.03315 60 -107.0125 100 -159.04416 50 -163.00272 50 -185.0598 110 -187.03912 140 -211.03929 100 -227.03435 790 -228.03784 80 -229.0502 290 -255.02968 1000 -256.03354 120 -257.04517 50 -284.03232 60 -285.03998 70 - -NAME: 5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one -PRECURSORMZ: 314.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21NO4 -Ontology: Cinnamic acids and derivatives -INCHIKEY: HGCMCLAKARHJBW-OXWOXFIQSA-N -SMILES: O=C1OC(C=CC(O)C)C(NC2=CC=C(C=CC(=O)C)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -91.02066 80 -159.06786 110 -160.07562 1000 -161.07881 100 -200.10721 110 -226.12314 90 -270.14969 320 -271.15332 60 - -NAME: 5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one -PRECURSORMZ: 314.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21NO4 -Ontology: Cinnamic acids and derivatives -INCHIKEY: HGCMCLAKARHJBW-OXWOXFIQSA-N -SMILES: O=C1OC(C=CC(O)C)C(NC2=CC=C(C=CC(=O)C)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.02066 60 -159.06792 120 -160.07564 1000 -161.07883 100 -200.10722 130 - -NAME: 5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one -PRECURSORMZ: 314.1397705078125 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21NO4 -Ontology: Cinnamic acids and derivatives -INCHIKEY: HGCMCLAKARHJBW-OXWOXFIQSA-N -SMILES: O=C1OC(C=CC(O)C)C(NC2=CC=C(C=CC(=O)C)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.98935 80 -118.06493 350 -158.05995 140 -160.07562 1000 -161.07881 100 -173.09607 70 -200.10721 60 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: Annonaceous acetogenins -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -71.04881 260 -83.04883 50 -108.02034 70 -109.02811 70 -111.00743 80 -115.07512 1000 -116.07849 60 -125.05948 990 -126.06252 50 -127.03875 50 -137.05951 220 -151.0388 130 -155.07013 170 -169.04948 470 -213.07611 280 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: Annonaceous acetogenins -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -69.03315 50 -71.04881 520 -83.04884 130 -85.06448 80 -97.06451 80 -107.04888 60 -108.02036 360 -109.02806 110 -111.00744 70 -115.07511 720 -122.036 220 -125.05946 1000 -126.0623 50 -127.03876 50 -137.05949 340 -151.03886 110 -155.07014 270 -169.0495 130 -213.07605 110 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: Annonaceous acetogenins -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -69.03316 120 -71.04881 590 -83.04884 240 -85.06451 60 -95.0125 50 -97.06449 110 -97.99955 60 -107.04891 80 -108.02036 1000 -109.02375 60 -109.02814 100 -109.0646 50 -115.07513 110 -122.03601 580 -125.05949 360 -137.05956 90 -155.07025 50 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate -PRECURSORMZ: 423.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: SIOXYUXOHTZOOM-HCLGBGKVSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC(=CC3OC(=O)C(=C)C3CC2)C -RETENTIONTIME: -CCS: 201.0284076 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -111.04383 380 -163.07529 80 -173.13251 360 -175.07535 60 -199.11197 70 -217.12262 1000 -218.12604 140 -261.11295 230 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate -PRECURSORMZ: 423.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: SIOXYUXOHTZOOM-HCLGBGKVSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC(=CC3OC(=O)C(=C)C3CC2)C -RETENTIONTIME: -CCS: 201.0284076 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01241 120 -80.9638 100 -83.04884 160 -97.02809 70 -111.04382 810 -151.07523 90 -163.07527 370 -173.13246 600 -174.13589 70 -175.07533 350 -189.09131 60 -189.12759 90 -199.11209 200 -213.72589 80 -217.1228 1000 -218.12607 150 -261.11307 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3aS,6Z,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate -PRECURSORMZ: 423.1660461425781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: SIOXYUXOHTZOOM-HCLGBGKVSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CCCC(=CC3OC(=O)C(=C)C3CC2)C -RETENTIONTIME: -CCS: 201.0284076 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01245 600 -67.01751 50 -71.01239 140 -79.95592 70 -80.96379 490 -83.04883 970 -95.04887 140 -96.95871 150 -105.0696 110 -111.04382 950 -119.08531 130 -121.06455 320 -122.03608 270 -123.04379 150 -131.08543 50 -133.02824 150 -135.0439 100 -135.08023 250 -145.10101 50 -147.08038 320 -148.0518 340 -151.0753 210 -157.10109 70 -160.05199 70 -163.07539 670 -173.13242 190 -175.0755 1000 -175.11191 60 -189.12753 60 -199.11206 110 -217.123 60 -219.75027 90 - -NAME: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid -PRECURSORMZ: 659.3284301757812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O14 -Ontology: Sophorolipids -INCHIKEY: ISQUNAAALVXWGI-PGEVILJJSA-N -SMILES: O=C(O)C(=CC(O)CC(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)(C=C)C)C)C)C -RETENTIONTIME: -CCS: 259.5484661 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01244 270 -69.0332 210 -71.01244 320 -73.02811 90 -83.01244 80 -85.02811 350 -87.00737 110 -89.02302 150 -99.00739 210 -101.02305 280 -111.00745 380 -113.02311 1000 -114.0309 200 -119.0337 60 -129.0181 190 -131.03375 60 -141.01811 90 -159.02876 160 -161.04446 110 -221.06607 100 -275.23785 110 -301.21704 80 -317.21207 70 -319.22748 590 -320.23096 110 -335.2225 60 -479.26474 60 -497.27548 280 -498.27917 70 -659.32898 420 -660.3324 140 - -NAME: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid -PRECURSORMZ: 659.3284301757812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O14 -Ontology: Sophorolipids -INCHIKEY: ISQUNAAALVXWGI-PGEVILJJSA-N -SMILES: O=C(O)C(=CC(O)CC(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)(C=C)C)C)C)C -RETENTIONTIME: -CCS: 259.5484661 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01243 710 -69.03319 490 -71.01244 650 -73.02811 170 -83.01244 160 -85.02811 680 -87.00738 80 -89.02304 160 -95.0125 50 -99.00735 150 -101.02303 370 -111.00748 240 -113.0231 1000 -114.03087 180 -129.01814 60 -319.22757 50 - -NAME: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid -PRECURSORMZ: 659.3284301757812 -PRECURSORTYPE: [M-H]- -FORMULA: C32H52O14 -Ontology: Sophorolipids -INCHIKEY: ISQUNAAALVXWGI-PGEVILJJSA-N -SMILES: O=C(O)C(=CC(O)CC(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)(C=C)C)C)C)C -RETENTIONTIME: -CCS: 259.5484661 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01753 150 -57.03317 60 -59.01244 1000 -69.03318 530 -71.01244 790 -73.02808 100 -83.01247 190 -85.02814 550 -87.00735 70 -101.02304 60 -113.02306 110 -219.49879 50 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1281.57568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C59H94O30 -Ontology: Triterpene saponins -INCHIKEY: SXWOFRLEPIYRBS-GWDZWKDSSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C7O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -89.02303 170 -101.02302 80 -113.02306 90 -125.02316 70 -131.03374 50 -221.06593 60 -439.32162 360 -440.32458 90 -571.36377 50 -633.36475 1000 -634.36823 330 -635.37067 50 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1281.57568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C59H94O30 -Ontology: Triterpene saponins -INCHIKEY: SXWOFRLEPIYRBS-GWDZWKDSSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C7O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -89.02302 1000 -97.02812 70 -101.02305 470 -113.0231 470 -119.03369 80 -125.02316 290 -131.03378 160 -149.04439 90 -161.04443 50 -221.06601 290 -393.31552 60 -439.32169 770 -440.32477 200 -587.35956 180 -588.36243 60 -633.36456 980 -634.36768 330 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1281.57568359375 -PRECURSORTYPE: [M-H]- -FORMULA: C59H94O30 -Ontology: Triterpene saponins -INCHIKEY: SXWOFRLEPIYRBS-GWDZWKDSSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(COC8OC(COC9OC(CO)C(O)C(O)C9O)C(O)C(O)C8O)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C7O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -89.02301 480 -95.0125 190 -97.02812 380 -99.00729 90 -101.02302 1000 -113.0231 760 -125.02314 860 -219.67014 240 -221.06595 110 -391.29956 70 -393.31702 90 - -NAME: Isocycloheximide -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Piperidinediones -INCHIKEY: YPHMISFOHDHNIV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 -RETENTIONTIME: -CCS: 171.0170185 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.02842 60 -69.03321 640 -95.01252 70 -98.05984 60 -110.02349 760 -125.09597 350 -151.11168 160 -154.04979 1000 -155.05313 70 -177.12752 70 -281.24841 60 - -NAME: Isocycloheximide -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Piperidinediones -INCHIKEY: YPHMISFOHDHNIV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 -RETENTIONTIME: -CCS: 171.0170185 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -58.02842 90 -69.03321 1000 -95.01252 140 -110.02348 900 -112.03916 70 -123.08033 80 -125.09598 500 -151.11169 220 -154.04982 530 -177.12749 100 - -NAME: Isocycloheximide -PRECURSORMZ: 280.1554260253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H23NO4 -Ontology: Piperidinediones -INCHIKEY: YPHMISFOHDHNIV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 -RETENTIONTIME: -CCS: 171.0170185 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -58.02842 80 -66.03353 150 -69.03321 1000 -79.95598 50 -95.01252 140 -110.02349 640 -123.08032 270 -125.09597 300 -151.11166 120 -154.04982 60 -177.12746 60 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5377197265625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O19 -Ontology: Triterpene saponins -INCHIKEY: FBFMBWCLBGQEBU-IDIAXEKKSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(OC6OC(CO)C(O)C(O)C6O)(C)CCC=C(C)C)C7(C)CCC(O)C(C)(C)C37)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 294.7433257 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -71.01246 1000 -73.0281 190 -83.01249 100 -85.02816 310 -87.00739 50 -89.02309 670 -95.01254 90 -99.00748 90 -101.02312 960 -113.02312 690 -119.03371 300 -131.03372 70 -143.03378 90 -159.02873 70 -161.04448 260 -221.06624 80 -475.37915 380 -476.3826 100 -637.43195 140 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5377197265625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O19 -Ontology: Triterpene saponins -INCHIKEY: FBFMBWCLBGQEBU-IDIAXEKKSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(OC6OC(CO)C(O)C(O)C6O)(C)CCC=C(C)C)C7(C)CCC(O)C(C)(C)C37)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 294.7433257 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -71.01245 1000 -73.02809 180 -83.0125 120 -85.02815 440 -87.0074 50 -89.02309 330 -95.01253 110 -99.00748 60 -101.02311 610 -113.02311 440 -119.03365 80 -391.28494 80 -475.37915 160 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 961.5377197265625 -PRECURSORTYPE: [M-H]- -FORMULA: C48H82O19 -Ontology: Triterpene saponins -INCHIKEY: FBFMBWCLBGQEBU-IDIAXEKKSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(OC6OC(CO)C(O)C(O)C6O)(C)CCC=C(C)C)C7(C)CCC(O)C(C)(C)C37)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 294.7433257 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -71.01246 1000 -73.02812 100 -83.01251 150 -85.02815 520 -95.01256 100 -101.0231 180 -113.02316 110 - -NAME: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]oxane-3,4,5-triol -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Terpene glycosides -INCHIKEY: KNHGVVIGMKZOJB-UHFFFAOYSA-N -SMILES: OCC1(O)COC(OCC2OC(OCC3=CCC4CC3C4(C)C)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 211.5191276 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01245 480 -71.01245 1000 -73.02812 470 -83.01246 90 -85.02814 290 -89.02304 420 -97.02815 60 -99.00745 240 -101.02307 860 -113.02312 520 -125.02319 110 -131.03377 80 -143.03381 70 -149.0444 80 -159.02876 140 -161.04448 650 -191.0553 70 -233.06628 80 -313.16568 360 -314.16901 60 -445.20801 70 - -NAME: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]oxane-3,4,5-triol -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Terpene glycosides -INCHIKEY: KNHGVVIGMKZOJB-UHFFFAOYSA-N -SMILES: OCC1(O)COC(OCC2OC(OCC3=CCC4CC3C4(C)C)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 211.5191276 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01752 70 -59.01245 540 -71.01244 1000 -73.02811 510 -83.01247 140 -85.02814 440 -89.02307 180 -95.0125 70 -97.02815 50 -99.00747 230 -101.02309 710 -113.02311 420 -125.02319 60 -151.11172 60 -159.02875 50 -161.04448 140 - -NAME: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)methoxy]oxane-3,4,5-triol -PRECURSORMZ: 445.2079162597656 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O10 -Ontology: Terpene glycosides -INCHIKEY: KNHGVVIGMKZOJB-UHFFFAOYSA-N -SMILES: OCC1(O)COC(OCC2OC(OCC3=CCC4CC3C4(C)C)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 211.5191276 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -55.01752 230 -57.03317 140 -59.01244 890 -71.01244 1000 -73.02811 440 -83.01247 200 -85.02815 570 -95.01256 80 -99.00746 150 -101.02309 310 -113.02312 100 -151.11172 60 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: WBDMFFSFFQSHFV-MUGRSDNVSA-N -SMILES: OCC1=CCC(OC2OC(CO)C(O)C(O)C2O)(CC1)C(C)C -RETENTIONTIME: -CCS: 184.66485 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 1000 -71.01244 950 -72.99171 50 -73.02811 220 -83.01246 100 -85.02814 310 -87.00739 130 -89.02306 430 -95.01254 80 -96.95877 60 -99.00746 90 -101.02309 600 -113.0231 390 -115.91943 90 -119.03371 120 -135.04393 130 -168.02924 150 -171.10168 70 -250.10814 70 -289.11923 200 -332.17368 70 -333.15567 130 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: WBDMFFSFFQSHFV-MUGRSDNVSA-N -SMILES: OCC1=CCC(OC2OC(CO)C(O)C(O)C2O)(CC1)C(C)C -RETENTIONTIME: -CCS: 184.66485 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -57.03318 60 -59.01245 1000 -71.01245 770 -72.99171 60 -73.02812 160 -74.02335 50 -83.01246 100 -85.02814 300 -87.00739 100 -89.02304 210 -95.01251 70 -96.95878 80 -99.00746 60 -101.02308 300 -113.02312 170 -115.91944 100 -135.04391 130 -138.05486 50 -168.02925 90 -171.10162 60 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-1-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 331.1762084960938 -PRECURSORTYPE: [M-H]- -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: WBDMFFSFFQSHFV-MUGRSDNVSA-N -SMILES: OCC1=CCC(OC2OC(CO)C(O)C(O)C2O)(CC1)C(C)C -RETENTIONTIME: -CCS: 184.66485 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01751 80 -57.03317 90 -59.01244 1000 -71.01245 610 -72.99171 70 -73.02813 80 -79.95597 120 -80.96378 60 -83.01247 80 -85.02811 240 -87.00739 70 -89.02303 50 -96.95879 130 -99.92443 70 -101.02306 70 -109.02819 60 -115.91941 110 -135.04396 160 -137.02321 50 -138.03113 80 - -NAME: 2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 795.2505493164062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O17 -Ontology: Stilbene glycosides -INCHIKEY: ISHUKYBHEZATMQ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(O)C=C3)C(C4=CC(O)=C(C(O)=C4)C5OC(CO)C(O)C(O)C5O)C2C6=CC(O)=C(C(O)=C6)C7OC(CO)C(O)C(O)C7O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -121.02824 1000 -122.03159 60 -269.08188 90 -283.09735 80 -285.07657 80 -297.07651 50 -311.09238 200 -339.08719 390 -340.09079 70 -377.13913 130 -391.11856 120 -405.13403 230 -406.1376 50 -433.129 630 -434.1326 150 -513.15509 130 -527.17114 120 -555.16626 660 -556.16968 220 -585.17621 60 - -NAME: 2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 795.2505493164062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O17 -Ontology: Stilbene glycosides -INCHIKEY: ISHUKYBHEZATMQ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(O)C=C3)C(C4=CC(O)=C(C(O)=C4)C5OC(CO)C(O)C(O)C5O)C2C6=CC(O)=C(C(O)=C6)C7OC(CO)C(O)C(O)C7O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.03324 80 -121.02825 1000 -239.07088 50 -241.08678 60 -269.08191 80 -283.09738 160 -297.07657 50 -305.08176 60 -311.09232 210 -339.08716 170 -377.13928 70 -405.1337 50 -433.12845 90 - -NAME: 2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 795.2505493164062 -PRECURSORTYPE: [M-H]- -FORMULA: C40H44O17 -Ontology: Stilbene glycosides -INCHIKEY: ISHUKYBHEZATMQ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(O)C=C3)C(C4=CC(O)=C(C(O)=C4)C5OC(CO)C(O)C(O)C5O)C2C6=CC(O)=C(C(O)=C6)C7OC(CO)C(O)C(O)C7O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03323 190 -121.02828 1000 -122.0316 60 -239.07108 110 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: Limonoids -INCHIKEY: IHOHGVDNDQTZGL-AUFVETBKSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 96 -57.03318 160 -59.01245 650 -83.01247 60 -83.0489 60 -87.00737 60 -109.02819 70 -121.02824 90 -121.06464 340 -123.04387 110 -133.06465 60 -135.08031 110 -137.05962 150 -147.08037 50 -149.05969 350 -151.0753 140 -161.0598 220 -161.09608 70 -163.07549 140 -165.01831 70 -165.05475 140 -175.07564 70 -175.11197 60 -177.09108 70 -187.0755 60 -189.09134 90 -193.12257 430 -194.12598 50 -203.07076 60 -203.10719 80 -205.08646 140 -215.10722 90 -241.12296 50 -243.10233 60 -245.118 100 -247.09741 90 -253.12306 50 -259.09747 420 -260.10089 60 -264.1001 310 -265.12326 60 -267.13898 110 -269.1181 50 -269.1546 180 -279.13879 90 -281.11823 150 -285.18585 60 -291.13882 90 -293.15466 110 -295.13361 70 -296.14151 120 -297.14923 280 -298.15295 50 -304.1311 170 -305.10263 310 -305.13736 90 -309.14951 50 -309.18588 50 -311.16522 290 -312.16898 60 -313.18103 80 -321.14929 300 -322.15292 60 -323.12866 70 -324.13611 130 -327.19632 140 -331.11819 70 -337.14487 60 -337.18045 120 -339.08701 80 -339.15976 630 -340.16376 160 -347.12869 50 -355.19128 90 -365.13913 240 -366.14258 50 -381.13431 100 -383.14963 250 -384.15326 50 -393.13474 80 -399.18091 590 -400.18457 130 -408.15756 110 -409.12936 260 -410.13226 60 -423.18112 280 -424.15247 50 -424.18488 70 -425.15915 50 -426.16809 1000 -427.17096 250 -439.17612 70 -441.19119 210 -442.19504 50 -467.17072 70 -485.18143 400 -486.18478 110 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: Limonoids -INCHIKEY: IHOHGVDNDQTZGL-AUFVETBKSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03316 210 -59.01244 1000 -83.01247 70 -83.0488 80 -109.02815 80 -121.02809 50 -121.06464 700 -123.04382 140 -133.06462 110 -134.03595 50 -135.08032 170 -137.05957 140 -147.08023 80 -149.05959 610 -151.0753 240 -151.11168 100 -161.05972 740 -161.09598 50 -163.07535 130 -175.07516 120 -175.11171 60 -187.07549 100 -189.09137 60 -193.1226 120 -203.07054 200 -205.0862 120 -213.03474 280 -213.04591 590 -215.10684 50 -247.09689 60 -259.09735 200 -269.15494 60 -304.13086 190 -305.10306 1000 -305.13818 130 -311.16504 110 -321.14893 50 -339.16006 180 -393.13367 70 -409.12912 120 -426.16791 160 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1922607421875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: Limonoids -INCHIKEY: IHOHGVDNDQTZGL-AUFVETBKSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.03317 150 -59.01245 760 -65.03827 60 -83.01246 130 -95.04875 50 -105.06968 170 -107.0489 130 -121.06465 470 -133.0647 290 -134.03615 70 -135.04399 90 -135.08018 50 -137.05968 100 -147.08038 150 -149.0596 130 -151.07532 140 -161.05978 1000 -163.03902 210 -175.07539 300 -177.09094 70 -187.07573 80 -189.05486 80 -203.07074 420 -219.812 130 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: Saccharolipids -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF023992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 700 -87.04377 1000 -223.20624 200 -239.1649 110 -243.19614 600 -244.19963 80 -257.1756 190 -267.19629 230 -285.20682 460 -286.21027 70 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: Saccharolipids -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF023993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01242 730 -87.04376 1000 -195.17456 90 -223.20625 340 -239.16479 120 -243.19612 500 -244.19957 70 -257.17554 80 -267.19635 240 -285.20682 160 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3597412109375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: Saccharolipids -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF023994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01242 1000 -71.01247 70 -87.04378 980 -195.1747 90 -223.20612 180 -239.16469 50 -243.196 100 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1776123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: Dipeptides -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -93.0332 130 -108.04417 340 -118.02855 70 -134.02354 300 -152.03423 1000 -153.03755 70 -174.09142 190 -195.11305 200 -205.09747 620 -206.10106 60 -218.08162 110 -249.08781 770 -250.09143 90 -315.13477 60 -330.1459 60 -468.17743 60 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1776123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: Dipeptides -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -93.03322 190 -108.04416 1000 -109.04752 60 -118.02857 230 -134.02348 270 -152.03412 490 -174.09145 190 -195.11308 140 -205.0976 590 -206.10114 60 -249.08781 220 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1776123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: Dipeptides -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03323 140 -108.04417 1000 -109.04755 50 -118.02859 200 -134.02351 110 -205.09756 60 - -NAME: (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 535.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WJPRKOJNQIZCGY-OZOLURDPSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)COC(=O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 246.9564104 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 190 -71.01246 90 -89.02303 80 -101.02306 50 -113.02314 50 -119.04898 500 -121.02826 70 -135.04391 50 -145.02832 150 -147.04393 840 -148.0473 70 -163.039 1000 -164.04227 80 -165.05469 160 -191.03423 100 - -NAME: (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 535.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WJPRKOJNQIZCGY-OZOLURDPSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)COC(=O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 246.9564104 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 240 -71.01246 100 -119.04897 1000 -120.0523 70 -121.02827 80 -129.03334 150 -135.04391 50 -145.02832 180 -147.04393 690 -148.0473 60 -163.03902 540 -165.05469 70 -213.02657 50 - -NAME: (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 535.1456909179688 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WJPRKOJNQIZCGY-OZOLURDPSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)COC(=O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 246.9564104 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 200 -71.01245 70 -117.03334 110 -119.04898 1000 -120.05228 70 -121.02827 50 -129.03336 190 -145.02834 130 -147.04396 150 - -NAME: [3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 415.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O8 -Ontology: 5-methoxypsoralens -INCHIKEY: QUSMURJIBTWAOP-WUXMJOGZSA-N -SMILES: O=C1OC=2C(OCC(OC(=O)C(=CC)C)C(O)(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 1000 -61.98696 210 -89.02305 50 -99.0438 120 -216.00574 130 -413.19678 50 -417.21069 80 - -NAME: [3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 415.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O8 -Ontology: 5-methoxypsoralens -INCHIKEY: QUSMURJIBTWAOP-WUXMJOGZSA-N -SMILES: O=C1OC=2C(OCC(OC(=O)C(=CC)C)C(O)(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 1000 -61.98696 230 -89.02305 60 -99.0438 100 -216.00574 140 -417.21051 50 - -NAME: [3-hydroxy-1-(4-methoxy-7-oxofuro[3,2-g]chromen-9-yl)oxy-3-methylbutan-2-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 415.1398315429688 -PRECURSORTYPE: [M-H]- -FORMULA: C22H24O8 -Ontology: 5-methoxypsoralens -INCHIKEY: QUSMURJIBTWAOP-WUXMJOGZSA-N -SMILES: O=C1OC=2C(OCC(OC(=O)C(=CC)C)C(O)(C)C)=C3OC=CC3=C(OC)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 1000 -61.98697 300 -89.02306 50 -188.01064 60 -216.00587 70 -289.05399 90 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate -PRECURSORMZ: 675.3961181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O13 -Ontology: Saccharolipids -INCHIKEY: QGQSOVLOEOVNRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01242 510 -94.97944 270 -96.95873 960 -110.97444 100 -115.07513 1000 -116.07848 50 -227.20105 750 -228.20445 100 -253.21706 90 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate -PRECURSORMZ: 675.3961181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O13 -Ontology: Saccharolipids -INCHIKEY: QGQSOVLOEOVNRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 450 -79.95595 60 -94.97944 260 -96.95872 1000 -110.97445 100 -115.07515 780 -227.20116 470 -228.20456 60 -253.21701 60 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate -PRECURSORMZ: 675.3961181640625 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O13 -Ontology: Saccharolipids -INCHIKEY: QGQSOVLOEOVNRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCC)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01242 380 -79.95595 230 -94.97944 230 -96.95872 1000 -110.97445 90 -115.07515 300 - -NAME: 3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid -PRECURSORMZ: 565.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O11 -Ontology: Diterpene glycosides -INCHIKEY: TZPGGHIYBMWPBI-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OCC2(C)CCCC3(C)C(C(=C)CCC23)CCC4=CCOC4=O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.03318 180 -59.01243 1000 -71.01246 180 -73.02813 80 -85.02811 90 -94.97949 70 -99.0438 140 -101.02306 200 -113.02313 120 -125.0232 70 -161.04446 100 -291.1813 150 -317.2121 70 - -NAME: 3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid -PRECURSORMZ: 565.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O11 -Ontology: Diterpene glycosides -INCHIKEY: TZPGGHIYBMWPBI-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OCC2(C)CCCC3(C)C(C(=C)CCC23)CCC4=CCOC4=O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.03318 220 -59.01243 1000 -61.98696 60 -71.01245 200 -73.02813 80 -85.02812 120 -94.97947 70 -99.04378 80 -101.02306 180 -113.02316 90 -125.02317 60 -212.93593 60 - -NAME: 3-[[6-[[1,4a-dimethyl-6-methylidene-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid -PRECURSORMZ: 565.2654418945312 -PRECURSORTYPE: [M-H]- -FORMULA: C29H42O11 -Ontology: Diterpene glycosides -INCHIKEY: TZPGGHIYBMWPBI-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OCC2(C)CCCC3(C)C(C(=C)CCC23)CCC4=CCOC4=O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03318 300 -59.01243 1000 -61.98696 80 -71.01243 150 -79.95596 50 -85.02809 100 -94.97948 90 -101.0231 50 - -NAME: methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: IIJLVJMZYPZQLW-MZVUKIKXSA-N -SMILES: O=C(OC)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 195.1485726 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -286.19363 1000 -287.19702 190 -301.21707 600 -302.22034 120 - -NAME: methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: IIJLVJMZYPZQLW-MZVUKIKXSA-N -SMILES: O=C(OC)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 195.1485726 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -286.19348 1000 -287.19687 190 -301.21704 90 - -NAME: methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate -PRECURSORMZ: 345.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: IIJLVJMZYPZQLW-MZVUKIKXSA-N -SMILES: O=C(OC)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: 195.1485726 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -203.10689 70 -215.10709 130 -229.12294 60 -257.15427 60 -271.17017 520 -272.17374 100 -285.18576 330 -286.19345 1000 -287.19687 190 - -NAME: (1R,4S,5R,9R,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 803.3706665039062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H60O18 -Ontology: Steviol glycosides -INCHIKEY: DRSKVOAJKLUMCL-XOTQLGGZSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC7OC(CO)C(O)C(O)C7O)(CCC32)C4 -RETENTIONTIME: -CCS: 279.2761443 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01243 100 -61.98696 60 -89.04148 90 -94.97952 90 -115.91941 60 -317.21173 70 -479.26489 120 -641.31799 1000 -642.32159 320 -643.32489 50 - -NAME: (1R,4S,5R,9R,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 803.3706665039062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H60O18 -Ontology: Steviol glycosides -INCHIKEY: DRSKVOAJKLUMCL-XOTQLGGZSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC7OC(CO)C(O)C(O)C7O)(CCC32)C4 -RETENTIONTIME: -CCS: 279.2761443 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01243 560 -61.98697 190 -71.01246 290 -73.02814 110 -85.02814 160 -89.02311 70 -89.04149 470 -94.9795 280 -96.95876 150 -100.93227 120 -101.02312 200 -113.02316 140 -115.91941 140 -317.21167 600 -318.21552 90 -461.25394 70 -479.26492 1000 -480.26859 250 -641.31799 650 -642.3208 210 - -NAME: (1R,4S,5R,9R,10R,13S)-13-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 803.3706665039062 -PRECURSORTYPE: [M-H]- -FORMULA: C38H60O18 -Ontology: Steviol glycosides -INCHIKEY: DRSKVOAJKLUMCL-XOTQLGGZSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(=C)C(OC5OC(CO)C(O)C(OC6OC(CO)C(O)C(O)C6O)C5OC7OC(CO)C(O)C(O)C7O)(CCC32)C4 -RETENTIONTIME: -CCS: 279.2761443 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.03322 80 -59.01244 1000 -61.98693 310 -71.01247 480 -73.0281 130 -79.95597 160 -83.0125 80 -85.02814 290 -89.04149 340 -94.97951 350 -96.95875 270 -100.93227 180 -101.02308 130 -113.02305 70 -115.91943 270 -183.01146 60 -268.94305 50 -317.21173 110 -402.92862 80 - -NAME: (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: GUVJPXABQYFWPD-GSZDNMEJSA-N -SMILES: O=C(C=CC1C(O)(C)C(O)C(O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 181.6997603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 60 -89.04144 70 -309.17316 110 -311.09949 70 -311.16843 1000 -311.18613 90 - -NAME: (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: GUVJPXABQYFWPD-GSZDNMEJSA-N -SMILES: O=C(C=CC1C(O)(C)C(O)C(O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 181.6997603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01246 100 -89.04145 150 -96.95877 150 -183.01128 310 -309.17368 70 -311.16843 1000 -311.18478 50 - -NAME: (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: GUVJPXABQYFWPD-GSZDNMEJSA-N -SMILES: O=C(C=CC1C(O)(C)C(O)C(O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 181.6997603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 60 -79.95594 60 -89.04145 100 -96.95877 160 -183.01115 1000 -184.01903 60 -311.1687 70 - -NAME: 14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-methylbutanoate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: Phorbol esters -INCHIKEY: LJNNQVFOVQWDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 230 -101.05949 1000 -109.0282 50 - -NAME: 14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-methylbutanoate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: Phorbol esters -INCHIKEY: LJNNQVFOVQWDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 260 -101.05949 1000 -102.06283 50 - -NAME: 14-(acetyloxy)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-methylbutanoate -PRECURSORMZ: 489.2493896484375 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O8 -Ontology: Phorbol esters -INCHIKEY: LJNNQVFOVQWDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01244 440 -101.05949 1000 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 515.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40O8 -Ontology: Phorbol esters -INCHIKEY: MVWXLRYZCZSBKW-OQLLNIDSSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 233.2280922 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -87.04377 1000 -99.04381 510 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 515.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40O8 -Ontology: Phorbol esters -INCHIKEY: MVWXLRYZCZSBKW-OQLLNIDSSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 233.2280922 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -87.0438 1000 -99.04382 480 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 515.2650146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C29H40O8 -Ontology: Phorbol esters -INCHIKEY: MVWXLRYZCZSBKW-OQLLNIDSSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)C)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 233.2280922 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -87.0438 1000 -99.04382 340 - -NAME: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: KLPWVMFJDOIILT-UHFFFAOYSA-N -SMILES: O=C1C(=C2C3OC(=O)C(C)C3(O)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -201.1277 240 -207.10199 260 -217.12277 210 -218.12611 50 -219.13838 320 -245.11795 1000 -246.12125 150 -264.08762 50 -265.14697 70 - -NAME: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: KLPWVMFJDOIILT-UHFFFAOYSA-N -SMILES: O=C1C(=C2C3OC(=O)C(C)C3(O)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95876 90 -123.08028 60 -199.112 120 -201.12779 350 -202.09937 180 -204.11493 80 -207.10193 370 -217.12274 460 -218.12617 80 -219.1386 200 -245.11795 1000 -246.12146 160 - -NAME: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: KLPWVMFJDOIILT-UHFFFAOYSA-N -SMILES: O=C1C(=C2C3OC(=O)C(C)C3(O)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.03321 60 -59.01247 60 -83.04887 140 -95.0489 70 -96.95878 560 -121.06464 130 -123.08028 270 -145.1011 80 -173.09616 140 -184.08861 60 -185.09639 220 -187.07576 230 -189.09125 100 -191.03424 400 -192.07829 840 -193.0818 90 -199.11212 490 -200.11543 70 -201.0916 130 -201.12784 320 -202.09932 1000 -203.10239 130 -207.10194 510 -208.10535 60 -217.12277 690 -218.12621 110 -229.08653 170 -245.11794 640 -246.12163 110 - -NAME: 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Naphthofurans -INCHIKEY: UNORIIWPFZFSEC-UHFFFAOYSA-N -SMILES: OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 220 -71.01246 90 -73.02811 80 -255.2327 1000 -256.23611 170 -264.95795 60 -267.19638 110 -295.22748 80 -337.20486 80 -339.19955 850 - -NAME: 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Naphthofurans -INCHIKEY: UNORIIWPFZFSEC-UHFFFAOYSA-N -SMILES: OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 320 -71.01244 110 -71.04881 70 -73.02809 100 -96.95878 90 -141.09099 80 -183.01125 220 -255.23282 860 -256.23618 150 -264.95804 60 -267.19659 80 -337.20502 60 -339.1998 1000 - -NAME: 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol -PRECURSORMZ: 337.2384338378906 -PRECURSORTYPE: [M-H]- -FORMULA: C20H34O4 -Ontology: Naphthofurans -INCHIKEY: UNORIIWPFZFSEC-UHFFFAOYSA-N -SMILES: OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 280 -71.01245 50 -73.02813 60 -79.95596 70 -96.95879 150 -183.01118 1000 -197.02696 250 -234.94719 70 -339.19986 70 - -NAME: (1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylbutanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Phorbol esters -INCHIKEY: AKFIXMYXISUTAF-CKNBLZQJSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 240.3404283 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -99.0438 470 -101.05942 1000 - -NAME: (1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylbutanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Phorbol esters -INCHIKEY: AKFIXMYXISUTAF-CKNBLZQJSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 240.3404283 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -99.04382 460 -101.05943 1000 - -NAME: (1S,6R,10S,13S,14R,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-[(2-methylbutanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-14-yl (2E)-2-methylbut-2-enoate -PRECURSORMZ: 529.2807006835938 -PRECURSORTYPE: [M-H]- -FORMULA: C30H42O8 -Ontology: Phorbol esters -INCHIKEY: AKFIXMYXISUTAF-CKNBLZQJSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(C)CC)C4(C)C)C(=CC)C -RETENTIONTIME: -CCS: 240.3404283 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -99.04381 410 -101.05943 1000 - -NAME: 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: FSXIRVCJYLNVMM-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.04887 120 -241.15945 170 -243.17509 360 -244.17839 60 -287.16507 1000 -288.16849 180 -317.17538 150 -331.15494 50 -361.16547 370 -362.16879 80 - -NAME: 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: FSXIRVCJYLNVMM-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.0332 90 -69.03318 80 -83.04885 320 -85.06451 80 -155.08546 70 -214.36296 80 -225.16437 60 -241.15935 530 -242.16295 100 -243.1752 580 -244.17842 100 -287.1651 1000 -288.16855 180 -361.16553 70 - -NAME: 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 361.1656494140625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: FSXIRVCJYLNVMM-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.01753 70 -57.03318 240 -69.03322 270 -83.04887 1000 -155.08566 60 -219.70715 70 -219.7126 80 -241.15938 440 -243.17493 70 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: IWDKJDOUWOTZPS-PXNMLYILSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 222.150594 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01243 1000 -61.98697 110 -75.0074 100 -89.02306 70 -113.02316 80 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: IWDKJDOUWOTZPS-PXNMLYILSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 222.150594 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01244 1000 -61.98697 110 -75.00742 80 -89.02306 60 - -NAME: [5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] (Z)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate -PRECURSORMZ: 451.1973571777344 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O9 -Ontology: Elemane sesquiterpenoids -INCHIKEY: IWDKJDOUWOTZPS-PXNMLYILSA-N -SMILES: O=C(OC)C(=C)C1C(O)C(C(=C)CO)C(C=C)(C)CC1OC(=O)C(=CCOC(=O)C)CO -RETENTIONTIME: -CCS: 222.150594 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 1000 -61.98697 140 -69.0332 50 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1335.6590576171877 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O29 -Ontology: Triterpene saponins -INCHIKEY: HRLBXTNYZCUPNV-LMPGLMATSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -101.02308 290 -113.02315 370 -115.03876 50 -119.03368 60 -131.0338 110 -143.03381 170 -145.04947 50 -161.04446 170 -205.07106 70 -367.12427 200 -455.35297 1000 -456.35645 260 -599.39532 320 -600.39874 100 -617.40607 320 -618.40948 100 -745.45374 80 -749.44849 140 -750.45209 50 -763.46423 710 -764.4671 270 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1335.6590576171877 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O29 -Ontology: Triterpene saponins -INCHIKEY: HRLBXTNYZCUPNV-LMPGLMATSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -101.02309 150 -113.02314 180 -143.03383 50 -455.35278 1000 -456.35617 260 -599.39532 280 -600.39899 90 -617.4054 100 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1335.6590576171877 -PRECURSORTYPE: [M-H]- -FORMULA: C64H104O29 -Ontology: Triterpene saponins -INCHIKEY: HRLBXTNYZCUPNV-LMPGLMATSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -95.01252 100 -97.02812 60 -101.02308 140 -113.02316 150 -407.33179 100 -455.35287 1000 -456.35626 280 -599.39478 90 - -NAME: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: MHJLKHNHGMUAPQ-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.7416456 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 60 -91.02071 100 -113.09592 60 -119.04892 120 -129.05447 80 -129.09087 70 -145.02831 580 -146.03162 50 -163.03914 70 -183.13811 100 -187.09663 70 -295.22784 150 -313.16534 160 -313.23831 1000 -314.16629 70 -314.24188 340 -315.15994 240 -315.25436 80 - -NAME: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: MHJLKHNHGMUAPQ-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.7416456 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01242 90 -83.04887 60 -85.06452 80 -91.02071 110 -99.08019 70 -113.09589 120 -117.0333 80 -118.04111 90 -119.04891 190 -121.02829 50 -129.05449 90 -129.0909 60 -145.02832 1000 -146.03163 100 -153.12735 60 -163.03909 60 -183.1382 100 -185.00703 100 -187.09666 60 -295.22769 90 -313.16504 150 -313.23837 250 -314.16696 60 -314.24194 90 -315.16025 60 - -NAME: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate -PRECURSORMZ: 315.123779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: MHJLKHNHGMUAPQ-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 185.7416456 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03318 60 -59.01243 110 -74.98939 150 -83.04884 50 -91.02068 80 -99.08019 80 -113.09592 80 -117.03332 950 -118.03659 60 -118.04113 50 -119.04894 290 -145.02832 1000 -146.03166 90 -184.01471 80 -185.00703 470 -185.0161 90 -186.01024 60 - -NAME: 7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Diterpene lactones -INCHIKEY: QXAYVHFIMKYRKA-UHFFFAOYSA-N -SMILES: O=C1OCC23C1=CC(O)CC2C(C)(CCC4=COC=C4)C(C)CC3 -RETENTIONTIME: -CCS: 183.6630893 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.1752 70 -299.16498 1000 -300.16843 200 -329.17545 110 - -NAME: 7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Diterpene lactones -INCHIKEY: QXAYVHFIMKYRKA-UHFFFAOYSA-N -SMILES: O=C1OCC23C1=CC(O)CC2C(C)(CCC4=COC=C4)C(C)CC3 -RETENTIONTIME: -CCS: 183.6630893 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -251.14381 100 -253.15948 60 -255.17514 240 -299.16492 1000 -300.16855 210 - -NAME: 7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 329.1758117675781 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O4 -Ontology: Diterpene lactones -INCHIKEY: QXAYVHFIMKYRKA-UHFFFAOYSA-N -SMILES: O=C1OCC23C1=CC(O)CC2C(C)(CCC4=COC=C4)C(C)CC3 -RETENTIONTIME: -CCS: 183.6630893 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.03323 60 -219.67903 130 -227.14355 140 -253.15955 300 -255.17514 1000 -299.16522 260 - -NAME: (1R,2S,4R,5S,6S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0?,?.0?,??.0??,??]hexadec-8-en-14-yl dodecanoate -PRECURSORMZ: 561.34326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O8 -Ontology: Bicyclic monoterpenoids -INCHIKEY: JGUYJMIAKPTIAH-CPYUNXKESA-N -SMILES: O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)CCCCCCCCCCC -RETENTIONTIME: -CCS: 226.7811024 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -139.03883 90 -199.16965 1000 -200.17291 110 -255.13889 50 - -NAME: (1R,2S,4R,5S,6S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0?,?.0?,??.0??,??]hexadec-8-en-14-yl dodecanoate -PRECURSORMZ: 561.34326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O8 -Ontology: Bicyclic monoterpenoids -INCHIKEY: JGUYJMIAKPTIAH-CPYUNXKESA-N -SMILES: O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)CCCCCCCCCCC -RETENTIONTIME: -CCS: 226.7811024 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -111.0439 80 -139.03885 100 -199.1696 1000 -200.17291 110 -212.90462 60 -212.91061 60 - -NAME: (1R,2S,4R,5S,6S,11R,12R,14S,16R)-5,6,11-trihydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-7-oxo-3-oxapentacyclo[9.5.0.0?,?.0?,??.0??,??]hexadec-8-en-14-yl dodecanoate -PRECURSORMZ: 561.34326171875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O8 -Ontology: Bicyclic monoterpenoids -INCHIKEY: JGUYJMIAKPTIAH-CPYUNXKESA-N -SMILES: O=C(OC12CC(C)C3(O)C4C=C(C(=O)C4(O)C(O)C5(OC5C3C1C2(C)C)CO)C)CCCCCCCCCCC -RETENTIONTIME: -CCS: 226.7811024 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -71.01243 50 -83.0489 200 -93.0332 90 -109.02826 50 -111.04379 460 -123.04395 90 -125.05953 60 -127.03891 50 -139.03879 190 -161.09607 130 -199.16969 1000 -219.85492 70 -219.86546 80 -239.10719 160 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.02463 780 -284.0322 1000 -285.03903 300 -446.0853 310 -447.08948 70 -593.15112 130 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02957 170 -283.02469 1000 -284.03198 490 -285.03967 140 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2039794921875 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -183.04424 90 -211.03938 60 -227.03459 230 -255.02963 1000 -256.03314 130 -283.02457 350 -284.02951 60 - -NAME: [(2S,3R,4S,5R,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 1063.2935791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C48H56O27 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OUYDFTJZSVOQJE-QQXREOSWSA-N -SMILES: O=C(OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)OC(CO)C(O)C1OC7OC(CO)C(O)C(O)C7O)C=CC8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 334.4740239 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.02831 60 -283.02472 50 -284.03238 1000 -285.03867 250 -593.15137 270 -594.15466 70 - -NAME: [(2S,3R,4S,5R,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 1063.2935791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C48H56O27 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OUYDFTJZSVOQJE-QQXREOSWSA-N -SMILES: O=C(OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)OC(CO)C(O)C1OC7OC(CO)C(O)C(O)C7O)C=CC8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 334.4740239 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -145.02831 70 -227.03441 120 -255.02975 340 -256.03604 70 -283.02475 70 -284.03235 1000 -285.0383 210 - -NAME: [(2S,3R,4S,5R,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 1063.2935791015623 -PRECURSORTYPE: [M-H]- -FORMULA: C48H56O27 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OUYDFTJZSVOQJE-QQXREOSWSA-N -SMILES: O=C(OC1C(OC2=CC(O)=C3C(=O)C(OC4OC(CO)C(O)C(O)C4OC5OC(C)C(O)C(O)C5O)=C(OC3=C2)C=6C=CC(O)=CC6)OC(CO)C(O)C1OC7OC(CO)C(O)C(O)C7O)C=CC8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 334.4740239 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.03329 120 -227.03445 780 -228.03786 80 -255.02951 1000 -256.03311 130 -284.03235 90 - -NAME: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 415.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O6 -Ontology: Sesquiterpenoids -INCHIKEY: CHQMIQBQLGDCJJ-AAGTZVQDSA-N -SMILES: O=C(OC1CC(=CCC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 203.7426697 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 70 -93.0332 240 -136.0153 180 -137.02312 1000 -138.0265 60 -355.19135 290 -356.19458 60 -415.21246 460 -416.21561 110 - -NAME: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 415.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O6 -Ontology: Sesquiterpenoids -INCHIKEY: CHQMIQBQLGDCJJ-AAGTZVQDSA-N -SMILES: O=C(OC1CC(=CCC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 203.7426697 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 170 -92.02537 100 -93.0332 660 -136.01527 200 -137.02309 1000 -138.02647 70 -355.19119 140 - -NAME: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 415.2126159667969 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O6 -Ontology: Sesquiterpenoids -INCHIKEY: CHQMIQBQLGDCJJ-AAGTZVQDSA-N -SMILES: O=C(OC1CC(=CCC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 203.7426697 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01241 240 -92.02537 150 -93.0332 1000 -94.03655 60 -137.02315 230 - -NAME: auranticin A -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Depsides and depsidones -INCHIKEY: NTOXIMPFEPXTTB-GNXRPPCSSA-N -SMILES: O=C(O)C=C(C1=CC(O)=C(C=2OC3=C(OC(=O)C21)C(=C(OC)C=C3C(=CC)C)C)CO)C -RETENTIONTIME: -CCS: 223.841603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 52 -133.06467 150 -146.03615 60 -174.0313 700 -175.03966 350 -187.03937 80 -282.12589 150 -291.10263 110 -294.08963 70 -297.14954 140 -303.10229 70 -305.11819 60 -306.09201 80 -306.12604 490 -307.09772 60 -307.12997 120 -308.10547 140 -309.11255 80 -318.12579 310 -319.13074 90 -321.11398 160 -321.14914 380 -322.11899 60 -322.15259 80 -323.12866 310 -324.1001 930 -324.13068 60 -325.10361 180 -333.14932 80 -335.09256 50 -336.13666 160 -339.12341 820 -340.12683 180 -344.10529 50 -347.09229 150 -350.11566 310 -351.11981 80 -351.15933 50 -362.11572 120 -365.1391 1000 -366.14252 220 -368.08978 280 -369.09351 60 -377.13928 250 -378.14267 60 -380.12628 250 -381.1297 60 -383.11328 760 -384.11688 170 -395.14954 190 -409.12885 80 -439.1395 410 -440.14304 110 - -NAME: auranticin A -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Depsides and depsidones -INCHIKEY: NTOXIMPFEPXTTB-GNXRPPCSSA-N -SMILES: O=C(O)C=C(C1=CC(O)=C(C=2OC3=C(OC(=O)C21)C(=C(OC)C=C3C(=CC)C)C)CO)C -RETENTIONTIME: -CCS: 223.841603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -133.0647 60 -146.03613 170 -174.03128 530 -175.03976 210 -187.03931 70 -213.59726 80 -282.12589 120 -291.10272 200 -294.09012 200 -295.09509 50 -303.10272 100 -305.11838 130 -306.09036 180 -306.12592 320 -307.09695 100 -307.13068 70 -308.10535 150 -309.11185 60 -317.11853 70 -318.12564 120 -319.13239 60 -321.11331 80 -321.14951 60 -324.1001 1000 -325.10379 200 -335.09286 50 -339.12381 140 -347.0928 90 -350.11624 90 -365.13965 80 -368.09033 80 - -NAME: auranticin A -PRECURSORMZ: 439.13983154296886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O8 -Ontology: Depsides and depsidones -INCHIKEY: NTOXIMPFEPXTTB-GNXRPPCSSA-N -SMILES: O=C(O)C=C(C1=CC(O)=C(C=2OC3=C(OC(=O)C21)C(=C(OC)C=C3C(=CC)C)C)CO)C -RETENTIONTIME: -CCS: 223.841603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -131.04904 260 -133.02832 110 -133.06476 60 -146.03618 1000 -149.05968 70 -159.04408 120 -173.02351 100 -173.05992 150 -174.03136 350 -175.03941 450 -187.03937 290 -213.05513 180 -223.07594 140 -229.08679 180 -237.09186 240 -249.09151 90 -251.07111 480 -253.08673 120 -261.09189 50 -263.07129 150 -263.1076 290 -264.07816 60 -265.08685 470 -266.0925 60 -267.10229 190 -275.10757 100 -276.07849 160 -277.08658 240 -277.12341 70 -279.06583 70 -279.10236 220 -281.08148 180 -289.08661 180 -289.12302 70 -290.09418 150 -291.06619 80 -291.10245 560 -292.10635 70 -293.08179 310 -294.08948 530 -295.09641 250 -303.10233 270 -305.08206 420 -305.11807 400 -306.08856 260 -306.12207 60 -307.09708 340 -308.10223 60 -317.11801 90 -319.09732 80 -319.13364 50 -323.09207 170 -324.09995 320 - -NAME: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: SCOXWKWLFRIELY-WEVVVXLNSA-N -SMILES: O=C1OC2(O)C(=C1C)CC(=O)C(C)CCC=C(C)C2 -RETENTIONTIME: -CCS: 167.9470035 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -109.06455 60 -125.02317 230 -137.09596 220 -191.14323 1000 -192.14668 130 -201.12767 380 -202.13104 50 -219.13835 280 -245.1179 160 -263.12875 160 - -NAME: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: SCOXWKWLFRIELY-WEVVVXLNSA-N -SMILES: O=C1OC2(O)C(=C1C)CC(=O)C(C)CCC=C(C)C2 -RETENTIONTIME: -CCS: 167.9470035 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01752 60 -109.06462 240 -125.02315 290 -135.08034 70 -137.09596 390 -191.14336 1000 -192.14659 130 -201.12776 500 -202.13115 70 -219.1385 110 -245.11803 70 - -NAME: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: SCOXWKWLFRIELY-WEVVVXLNSA-N -SMILES: O=C1OC2(O)C(=C1C)CC(=O)C(C)CCC=C(C)C2 -RETENTIONTIME: -CCS: 167.9470035 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024354; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01752 760 -57.03317 50 -67.01753 120 -71.04884 150 -81.0332 130 -95.0489 110 -97.06452 160 -107.0489 110 -109.06461 770 -121.0647 70 -125.0232 470 -135.08028 300 -137.09596 1000 -138.09932 70 -161.09625 60 -185.09631 80 -191.1432 470 -201.12776 520 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.393798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: Oligopeptides -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -127.05004 60 -134.03616 60 -141.06575 100 -170.0925 50 -198.08772 270 -261.12436 340 -292.16653 120 -294.11353 1000 -295.1167 160 -325.15567 210 -337.11938 80 -460.21994 80 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.393798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: Oligopeptides -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -99.05506 140 -127.05007 180 -134.03612 310 -135.04407 70 -141.06583 120 -170.09251 100 -198.0878 110 -224.08368 70 -250.12346 50 -261.1243 190 -294.11359 1000 -295.1167 160 -325.15543 90 -337.11932 80 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.393798828125 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: Oligopeptides -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -99.05512 120 -101.07072 180 -117.03323 70 -119.04897 170 -127.05009 220 -134.03615 1000 -135.04408 540 -176.07082 170 -193.10172 60 -224.08385 90 -250.12352 60 -294.11346 120 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[6-[(3S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1269.6484375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H102O28 -Ontology: -INCHIKEY: LFKOAMYSZTZFIS-JFIZLKPCSA-N -SMILES: OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C)C5(C)CCC34C)C(O)(C)C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -89.02305 220 -101.02308 510 -113.02311 300 -119.03373 170 -125.02316 230 -131.03375 100 -143.03383 150 -161.04445 320 -179.05516 180 -221.06612 280 -245.0663 60 -263.07715 80 -621.43781 150 -765.47968 150 -766.48273 50 -783.49097 950 -784.49432 320 -927.53284 140 -928.5365 60 -945.54242 1000 -946.54669 400 -1107.5946 600 -1108.59839 290 -1269.64893 180 -1270.65063 110 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[6-[(3S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1269.6484375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H102O28 -Ontology: -INCHIKEY: LFKOAMYSZTZFIS-JFIZLKPCSA-N -SMILES: OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C)C5(C)CCC34C)C(O)(C)C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -89.02306 320 -95.01248 110 -97.02816 120 -99.00742 130 -101.02309 1000 -113.02316 640 -119.03376 160 -125.02323 280 -131.03375 120 -143.03374 120 -159.02878 90 -161.04451 330 -221.06615 100 -621.43646 60 -783.49005 170 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[6-[(3S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1269.6484375 -PRECURSORTYPE: [M-H]- -FORMULA: C60H102O28 -Ontology: -INCHIKEY: LFKOAMYSZTZFIS-JFIZLKPCSA-N -SMILES: OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C)C5(C)CCC34C)C(O)(C)C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -95.01247 360 -97.02817 400 -99.00736 210 -101.02309 1000 -111.00738 50 -113.02319 640 -125.02302 180 -219.6843 100 -219.6937 120 - -NAME: [(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate -PRECURSORMZ: 475.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: CHSDMOZSQFIUGK-SYPGBUITSA-N -SMILES: O=C(OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C3C4OC4C(O)(CO)C13)CC(C)C -RETENTIONTIME: -CCS: 205.6912723 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01245 1000 -71.01246 580 -85.02813 60 -89.02305 530 -101.02308 260 -101.05949 410 -113.02314 210 -119.03374 170 -175.03912 50 - -NAME: [(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate -PRECURSORMZ: 475.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: CHSDMOZSQFIUGK-SYPGBUITSA-N -SMILES: O=C(OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C3C4OC4C(O)(CO)C13)CC(C)C -RETENTIONTIME: -CCS: 205.6912723 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01245 1000 -71.01246 490 -85.02813 90 -89.02303 240 -101.02307 140 -101.05949 360 -113.02313 110 -119.03378 50 - -NAME: [(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate -PRECURSORMZ: 475.1820983886719 -PRECURSORTYPE: [M-H]- -FORMULA: C21H32O12 -Ontology: O-glycosyl compounds -INCHIKEY: CHSDMOZSQFIUGK-SYPGBUITSA-N -SMILES: O=C(OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C3C4OC4C(O)(CO)C13)CC(C)C -RETENTIONTIME: -CCS: 205.6912723 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01245 1000 -71.01246 380 -85.02813 80 -101.0595 220 - -NAME: 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: AWTYKUNFPBFFHC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 234.8288866 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.03902 70 -191.07066 90 -294.0899 50 -297.11313 240 -312.1004 110 -327.12375 1000 -328.12708 190 - -NAME: 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: AWTYKUNFPBFFHC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 234.8288866 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -109.02825 160 -136.01537 170 -146.03612 80 -151.03897 380 -161.0598 50 -172.05214 60 -175.03899 90 -176.04713 220 -189.05498 140 -190.0629 310 -191.0708 380 -213.03421 140 -267.06622 180 -279.0661 400 -280.06943 60 -282.0896 420 -283.09338 70 -293.08179 60 -294.0896 420 -295.09317 70 -297.07684 100 -297.11295 580 -298.1163 90 -309.11307 80 -312.1001 1000 -313.10352 170 -327.12354 990 -328.12717 180 - -NAME: 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.19775390625 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: AWTYKUNFPBFFHC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: 234.8288866 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -109.02822 1000 -121.02826 140 -122.03609 70 -136.01535 700 -145.02832 100 -146.03616 190 -147.04414 120 -151.03899 170 -159.04414 80 -161.05992 140 -172.05212 110 -175.03914 410 -176.04745 170 -189.05493 300 -223.07605 70 -239.071 110 -250.06305 70 -251.07101 250 -261.05542 140 -262.06274 50 -266.05823 140 -267.06616 720 -268.0704 130 -278.05801 90 -279.0661 390 -282.08939 90 -293.08185 60 -297.07675 130 -312.10007 60 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: ATNAJMVRCNQHAG-AAXSTCLUSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CC=C(C)C(C)C5C6CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -71.01245 60 -73.0281 80 -101.02309 290 -125.02314 70 -143.03381 50 -485.32724 70 -487.34286 1000 -488.34616 280 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: ATNAJMVRCNQHAG-AAXSTCLUSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CC=C(C)C(C)C5C6CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01244 100 -73.02809 120 -97.02816 50 -101.02308 290 -125.02313 60 -485.32715 80 -486.33038 50 -487.34286 1000 -488.34616 280 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aR,6aR,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5064086914062 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: Triterpene saponins -INCHIKEY: ATNAJMVRCNQHAG-AAXSTCLUSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CC=C(C)C(C)C5C6CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -69.03316 270 -71.01246 1000 -73.0281 1000 -83.0125 500 -85.02814 630 -85.99952 80 -87.00742 460 -87.04375 90 -97.02816 400 -99.0074 50 -101.02309 710 -113.023 90 -125.02307 240 -487.34229 240 - -NAME: 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 310.1560974121094 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21N3O2 -Ontology: Quinazolines -INCHIKEY: RBFIISQAYNLQQY-ZROIWOOFSA-N -SMILES: O=C1C=2C=CC=CC2N=C3C(N=C(O)C(N13)C(C)C)=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -145.03961 90 -226.0981 110 -252.07755 60 -253.08545 100 -255.10123 80 -267.10123 90 -295.13229 180 -310.15588 1000 -311.159 180 - -NAME: 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 310.1560974121094 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21N3O2 -Ontology: Quinazolines -INCHIKEY: RBFIISQAYNLQQY-ZROIWOOFSA-N -SMILES: O=C1C=2C=CC=CC2N=C3C(N=C(O)C(N13)C(C)C)=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -145.0396 970 -146.04297 80 -160.05058 170 -170.035 170 -183.04291 80 -211.08701 190 -212.04597 330 -224.08226 50 -226.09798 440 -227.10152 50 -228.11372 120 -238.09821 280 -252.07771 990 -253.08528 510 -254.08965 70 -255.10138 240 -267.10126 350 -268.10611 70 -280.10907 130 -282.16116 70 -295.13248 600 -296.13589 100 -310.1561 1000 -311.15839 170 - -NAME: 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 310.1560974121094 -PRECURSORTYPE: [M-H]- -FORMULA: C18H21N3O2 -Ontology: Quinazolines -INCHIKEY: RBFIISQAYNLQQY-ZROIWOOFSA-N -SMILES: O=C1C=2C=CC=CC2N=C3C(N=C(O)C(N13)C(C)C)=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -145.03963 580 -160.05055 110 -170.03502 320 -176.02177 60 -183.01122 80 -183.04289 260 -208.05098 210 -209.07144 50 -210.06676 70 -211.08705 230 -212.04597 210 -224.08247 370 -252.07761 1000 -253.08162 140 -280.10898 130 - -NAME: (2S,3R,4R,5R,6S)-2-[(4-hydroxy-6-{[(4S,6R,7S,8R,9S,13S,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1065.5487060546877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O23 -Ontology: Steroidal saponins -INCHIKEY: YLKFQDKSCLMOGF-HBUYZUPUSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -83.01248 120 -85.02815 400 -87.0074 70 -89.02305 450 -95.01254 90 -97.02816 140 -99.00744 180 -100.93232 450 -101.02309 1000 -111.00748 60 -113.02313 650 -115.91943 520 -119.03377 170 -125.02321 210 -130.94296 240 -131.0338 80 -143.03383 230 -159.02881 110 -161.04451 370 -221.06613 60 -293.12402 80 -305.08765 80 -577.37445 50 -595.3855 60 -609.401 80 -739.42834 280 -740.43231 170 -741.43573 50 -757.43799 130 -771.45441 100 -772.45856 50 - -NAME: (2S,3R,4R,5R,6S)-2-[(4-hydroxy-6-{[(4S,6R,7S,8R,9S,13S,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1065.5487060546877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O23 -Ontology: Steroidal saponins -INCHIKEY: YLKFQDKSCLMOGF-HBUYZUPUSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -83.01247 230 -85.02816 740 -87.00738 110 -89.02307 300 -95.01255 170 -97.02814 210 -99.00748 210 -99.92446 90 -100.93233 820 -101.0231 970 -101.93246 60 -111.00743 100 -113.02312 730 -115.91945 1000 -116.91961 80 -119.03372 60 -125.02313 240 -130.94289 110 -143.0338 80 -161.04448 100 - -NAME: (2S,3R,4R,5R,6S)-2-[(4-hydroxy-6-{[(4S,6R,7S,8R,9S,13S,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan-16-yl]oxy}-2-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1065.5487060546877 -PRECURSORTYPE: [M-H]- -FORMULA: C51H86O23 -Ontology: Steroidal saponins -INCHIKEY: YLKFQDKSCLMOGF-HBUYZUPUSA-N -SMILES: OCC1OC(OCC(C)CCC2(O)OC3CC4C5CCC6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)CCC6(C)C5CCC4(C)C3C2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -83.01248 120 -85.02816 450 -87.00739 60 -95.01253 100 -97.02812 130 -99.92449 190 -100.93233 620 -101.02312 130 -113.02309 140 -115.91944 1000 -116.91959 80 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: Nitrobenzenes -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 58 -55.01752 220 -92.02539 80 -111.04386 110 -122.02354 350 -123.04392 740 -125.05957 390 -135.04398 70 -136.03918 1000 -137.04257 60 -137.0596 70 -145.06477 100 -150.05487 70 -151.03891 80 -153.0547 60 -162.01881 60 -162.03119 50 -167.07031 210 -173.05992 120 -174.05516 110 -175.03906 470 -176.07065 110 -189.05508 50 -200.07098 180 -201.0425 70 -212.07103 140 -214.08675 100 -215.05821 70 -216.06601 70 -227.07106 90 -228.06613 70 -228.07877 130 -242.08182 80 -250.0871 90 -252.10289 220 -258.07706 90 -264.10284 110 -266.08224 100 -278.08212 90 -278.11835 130 -282.11362 50 -290.1185 190 -291.09012 170 -292.0975 160 -306.11346 680 -307.11829 170 -308.0928 50 -318.11295 60 -319.08487 240 -320.08899 60 -334.10846 760 -335.11224 170 -336.08755 60 -336.12372 60 -338.13968 90 -346.10837 60 -350.10333 280 -351.10965 150 -366.13455 100 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: Nitrobenzenes -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -55.01752 280 -92.02541 50 -111.04382 100 -122.02355 390 -123.0439 620 -125.05952 380 -131.04912 60 -135.04404 60 -136.03917 1000 -145.06488 80 -173.05977 90 -174.05508 110 -175.03909 410 -200.07097 110 -212.07101 90 -214.00325 130 -227.07101 120 -250.08716 60 -264.103 50 -278.11862 60 -291.08969 240 -292.09698 160 -306.11337 380 -319.08478 140 -334.1084 220 -350.10342 210 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: Nitrobenzenes -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -55.01752 750 -65.03826 70 -79.01757 210 -92.02539 90 -93.03321 70 -108.02032 150 -122.02355 380 -123.04389 760 -125.05954 240 -131.04901 420 -136.0392 1000 -145.06482 90 -162.01877 60 -175.03918 250 -219.77429 100 -261.09171 120 -290.08224 190 -291.08966 80 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1107.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H92O23 -Ontology: Triterpene saponins -INCHIKEY: GZYPWOGIYAIIPV-BJUPWKCISA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.8104483 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -83.01247 80 -85.02812 230 -87.00739 90 -89.02303 750 -95.01249 80 -97.02815 50 -99.00744 70 -101.02306 1000 -113.02311 620 -119.03373 390 -125.02319 140 -131.03377 170 -143.03377 170 -159.02879 70 -161.04449 440 -179.05518 280 -221.06598 420 -459.38419 90 -621.43756 130 -783.49078 100 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1107.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H92O23 -Ontology: Triterpene saponins -INCHIKEY: GZYPWOGIYAIIPV-BJUPWKCISA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.8104483 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -83.01244 140 -85.02814 490 -87.00736 140 -89.02306 560 -95.01251 150 -97.02813 70 -99.00745 100 -101.0231 1000 -113.02309 670 -119.03366 190 -125.02305 130 -131.03369 150 -161.04446 240 -221.0661 140 -459.38422 60 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1107.5955810546877 -PRECURSORTYPE: [M-H]- -FORMULA: C54H92O23 -Ontology: Triterpene saponins -INCHIKEY: GZYPWOGIYAIIPV-BJUPWKCISA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.8104483 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -83.01246 280 -85.02813 1000 -87.00738 310 -89.02303 110 -95.01247 200 -97.02815 70 -99.00732 100 -101.02307 550 -113.02308 330 -183.01115 160 - -NAME: altenusin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Biphenyls and derivatives -INCHIKEY: ADPBTBPPIIKLEH-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C=2C=C(O)C(O)=CC2C -RETENTIONTIME: -CCS: 177.7411343 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -228.04242 70 -230.05807 370 -231.06165 50 -245.08165 1000 -246.08514 160 -289.07175 80 - -NAME: altenusin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Biphenyls and derivatives -INCHIKEY: ADPBTBPPIIKLEH-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C=2C=C(O)C(O)=CC2C -RETENTIONTIME: -CCS: 177.7411343 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -160.0519 110 -212.04738 90 -228.04242 170 -229.05016 280 -230.05807 1000 -231.06158 140 -245.08165 820 -246.08511 130 - -NAME: altenusin -PRECURSORMZ: 289.0717468261719 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: Biphenyls and derivatives -INCHIKEY: ADPBTBPPIIKLEH-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C=2C=C(O)C(O)=CC2C -RETENTIONTIME: -CCS: 177.7411343 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -158.03621 50 -159.04416 380 -160.05219 400 -161.05989 510 -185.05994 70 -187.0392 130 -199.0392 110 -200.04704 120 -201.05492 120 -211.03929 90 -212.04713 180 -213.05464 90 -227.03452 180 -228.04207 230 -229.0502 1000 -230.05769 340 -245.08141 60 - -NAME: 1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: YGBZFOQXPOGACY-RIYZIHGNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CC=C(C=C)C -RETENTIONTIME: -CCS: 184.9615164 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -220.14636 60 -301.21698 1000 -302.22028 210 -303.19629 100 - -NAME: 1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: YGBZFOQXPOGACY-RIYZIHGNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CC=C(C=C)C -RETENTIONTIME: -CCS: 184.9615164 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -205.12267 320 -215.22652 50 -220.14644 230 -301.21713 1000 -302.22055 220 -303.19647 100 - -NAME: 1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: YGBZFOQXPOGACY-RIYZIHGNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CC=C(C=C)C -RETENTIONTIME: -CCS: 184.9615164 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.12257 1000 -206.12627 50 -219.65872 60 - -NAME: [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Phenolic glycosides -INCHIKEY: JMCVYQUHLKARLD-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C(O)CCC(O)C3O)C(O)C(O)C1O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -83.04885 170 -93.03322 190 -111.00745 80 -121.02821 110 -127.03881 60 -137.02313 200 -138.03098 1000 -139.03902 270 -151.03885 60 -155.03378 250 -163.03897 60 -173.04445 630 -191.0553 240 - -NAME: [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Phenolic glycosides -INCHIKEY: JMCVYQUHLKARLD-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C(O)CCC(O)C3O)C(O)C(O)C1O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -81.03316 80 -83.04884 310 -93.03325 260 -111.00745 110 -111.0438 50 -121.02818 90 -137.02316 230 -138.03099 1000 -139.03928 150 -155.03386 190 -173.04457 220 -191.05524 220 - -NAME: [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate -PRECURSORMZ: 579.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: Phenolic glycosides -INCHIKEY: JMCVYQUHLKARLD-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C(O)CCC(O)C3O)C(O)C(O)C1O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -65.03828 50 -71.01242 100 -75.00735 120 -81.03319 280 -83.01244 100 -83.04884 490 -87.00735 130 -93.03323 390 -108.02038 200 -109.02814 210 -111.00746 100 -121.02819 170 -136.0153 220 -137.02313 350 -138.03098 1000 -191.05537 110 - -NAME: bisdethiobis(methylthio)gliotoxin -PRECURSORMZ: 355.0791625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O4S2 -Ontology: Alpha amino acids and derivatives -INCHIKEY: OVBAGMZLGLXSBN-UOVKNHIHSA-N -SMILES: O=C1N(C)C(SC)(C(=O)N2C3C(=CC=CC3O)CC12SC)CO -RETENTIONTIME: -CCS: 183.1360538 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 51 -59.01245 120 -61.98696 110 -78.98451 60 -80.96384 60 -89.02306 70 -94.9795 50 -96.95878 150 -99.92445 110 -115.91948 70 -116.92726 170 -147.03143 60 -160.03928 90 -201.06622 80 -212.0587 50 -218.06935 50 -219.077 190 -229.06143 80 -231.07713 180 -233.03877 110 -236.0258 160 -245.0565 70 -246.06438 60 -247.07207 60 -255.23282 180 -260.026 220 -261.03387 930 -262.04169 120 -276.02087 70 -276.05707 90 -277.06503 60 -278.03653 350 -279.0444 650 -292.01562 140 -293.00577 60 -294.03146 170 -308.02927 80 -309.00046 80 -309.05505 50 -324.02408 100 -340.01926 50 -342.03479 200 -353.17819 190 -353.2001 240 -353.21768 80 -354.18222 70 -354.20337 60 -355.15891 50 -355.19476 1000 -356.198 200 -357.01407 60 -357.0795 150 - -NAME: bisdethiobis(methylthio)gliotoxin -PRECURSORMZ: 355.0791625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O4S2 -Ontology: Alpha amino acids and derivatives -INCHIKEY: OVBAGMZLGLXSBN-UOVKNHIHSA-N -SMILES: O=C1N(C)C(SC)(C(=O)N2C3C(=CC=CC3O)CC12SC)CO -RETENTIONTIME: -CCS: 183.1360538 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -59.01244 150 -61.98696 120 -78.9845 70 -79.95594 70 -80.96381 110 -89.02299 70 -94.97941 70 -96.95877 440 -97.03938 100 -99.92444 150 -100.93233 60 -112.03912 60 -115.91934 90 -116.04927 110 -116.92725 240 -124.03909 50 -132.0443 60 -146.0811 110 -147.03131 60 -160.03926 190 -173.07101 60 -183.0112 360 -189.06609 60 -201.06628 140 -208.03061 100 -214.49644 50 -217.06129 70 -219.07701 230 -229.06123 60 -231.07704 190 -232.03059 90 -233.03874 230 -236.02583 190 -243.02312 60 -244.03076 100 -245.05652 70 -246.06439 70 -248.02557 70 -255.23274 120 -260.02597 300 -261.03381 920 -262.04163 190 -276.02054 50 -278.0365 220 -279.04434 210 -292.01556 110 -293.00568 50 -294.03146 120 -309.00079 90 -353.17899 160 -353.19946 110 -353.21671 110 -354.1825 70 -355.19485 1000 -356.19803 200 - -NAME: bisdethiobis(methylthio)gliotoxin -PRECURSORMZ: 355.0791625976562 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20N2O4S2 -Ontology: Alpha amino acids and derivatives -INCHIKEY: OVBAGMZLGLXSBN-UOVKNHIHSA-N -SMILES: O=C1N(C)C(SC)(C(=O)N2C3C(=CC=CC3O)CC12SC)CO -RETENTIONTIME: -CCS: 183.1360538 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -57.97427 160 -59.01244 90 -61.98693 80 -79.95597 160 -80.96382 80 -93.03326 50 -96.95876 350 -97.03938 90 -99.92445 120 -115.91942 60 -116.04928 160 -116.92726 160 -118.02853 100 -131.03642 60 -132.04427 180 -134.02351 50 -144.04422 70 -148.02139 60 -160.03928 140 -183.01125 1000 -184.01405 70 -192.0117 50 -197.02708 110 -232.0307 60 -233.03871 70 -244.03064 50 -261.03381 70 - -NAME: (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KFKSQOIZZRZEFC-BZFAMWISSA-N -SMILES: O=C1OCC(C1=C)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: 166.9100035 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01244 150 -93.03325 70 -96.95877 430 -111.04386 70 -135.04395 80 -137.02321 60 -151.07535 60 -160.841 110 -161.02332 110 -162.83807 100 -179.03398 80 -198.04474 60 -199.04114 250 -219.13853 350 -220.14226 60 -231.06769 180 -235.13362 70 -263.09433 110 -263.12927 130 -265.14774 1000 - -NAME: (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KFKSQOIZZRZEFC-BZFAMWISSA-N -SMILES: O=C1OCC(C1=C)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: 166.9100035 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 150 -93.03324 150 -96.95876 1000 -111.04385 80 -135.04393 120 -137.02322 60 -151.07535 60 -160.841 90 -161.02333 90 -162.83809 80 -173.04454 70 -198.04474 70 -199.04109 260 -219.13852 240 -231.06766 60 -265.14777 390 - -NAME: (4R)-3-methylidene-4-[(E)-3-methyl-4-(4-methyl-5-oxooxolan-2-yl)but-2-enyl]oxolan-2-one -PRECURSORMZ: 263.1288757324219 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: KFKSQOIZZRZEFC-BZFAMWISSA-N -SMILES: O=C1OCC(C1=C)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: 166.9100035 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 90 -79.95599 70 -93.03325 150 -96.95876 1000 -133.02832 60 -135.04395 90 -199.04114 60 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1456604003906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: Depsides and depsidones -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -100.00262 1000 -144.02895 250 -149.02321 190 -151.07518 150 -167.03383 70 -177.05472 110 -195.06546 70 -252.08728 240 -296.11346 180 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1456604003906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: Depsides and depsidones -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -100.00262 1000 -105.03323 90 -133.06454 50 -144.02898 70 -149.02321 160 -151.07523 240 -177.05475 260 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1456604003906 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: Depsides and depsidones -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -55.01746 100 -72.00768 110 -74.02332 70 -100.00262 990 -105.03326 430 -123.0438 70 -133.06459 1000 -134.06796 80 -149.02307 90 -151.07523 550 -177.05466 430 - -NAME: 5-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Phenolic glycosides -INCHIKEY: PAEOIXITAYMQRF-BYSCJPLWSA-N -SMILES: O=C1OC(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=5C(OC)=CC=CC5C=C12)C -RETENTIONTIME: -CCS: 215.2633835 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -184.05203 170 -199.07559 380 -243.06592 1000 -244.06934 130 - -NAME: 5-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Phenolic glycosides -INCHIKEY: PAEOIXITAYMQRF-BYSCJPLWSA-N -SMILES: O=C1OC(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=5C(OC)=CC=CC5C=C12)C -RETENTIONTIME: -CCS: 215.2633835 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -184.05205 1000 -185.05548 110 -199.0757 880 -200.07912 110 -243.06587 550 -244.06918 80 - -NAME: 5-methoxy-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3H-benzo[f][2]benzofuran-1-one -PRECURSORMZ: 567.1719360351562 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: Phenolic glycosides -INCHIKEY: PAEOIXITAYMQRF-BYSCJPLWSA-N -SMILES: O=C1OC(C2=C(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C=5C(OC)=CC=CC5C=C12)C -RETENTIONTIME: -CCS: 215.2633835 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.04428 590 -184.0522 1000 -185.05544 110 -199.0757 130 - -NAME: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione -PRECURSORMZ: 324.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H23NO6 -Ontology: Pyrrolizines -INCHIKEY: WOPYGCANEAIOEM-UHFFFAOYSA-N -SMILES: O=C1OCC2=CCN3CCC(OC(=O)C(O)(C)C(O)(C)C1C)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -89.02304 140 -325.1842 1000 -326.18756 120 - -NAME: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione -PRECURSORMZ: 324.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H23NO6 -Ontology: Pyrrolizines -INCHIKEY: WOPYGCANEAIOEM-UHFFFAOYSA-N -SMILES: O=C1OCC2=CCN3CCC(OC(=O)C(O)(C)C(O)(C)C1C)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -89.02309 180 -183.01132 310 -325.1839 1000 -326.18726 120 - -NAME: 4,5-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0??,??]hexadec-10-ene-3,7-dione -PRECURSORMZ: 324.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C16H23NO6 -Ontology: Pyrrolizines -INCHIKEY: WOPYGCANEAIOEM-UHFFFAOYSA-N -SMILES: O=C1OCC2=CCN3CCC(OC(=O)C(O)(C)C(O)(C)C1C)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -89.02305 80 -183.0112 1000 -197.0271 120 -325.18417 70 - -NAME: (1S,2S,3R,4S,7R,10S,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0?,??.0?,?]heptadec-13-en-2-yl benzoate -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-ZZMVMVDNSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.02821 1000 -122.03156 70 - -NAME: (1S,2S,3R,4S,7R,10S,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0?,??.0?,?]heptadec-13-en-2-yl benzoate -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-ZZMVMVDNSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 60 -121.0282 1000 -122.03156 70 - -NAME: (1S,2S,3R,4S,7R,10S,12R,15S)-4,12-bis(acetyloxy)-1,9,15-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0?,??.0?,?]heptadec-13-en-2-yl benzoate -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-ZZMVMVDNSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 210 -121.02822 1000 -122.03165 60 - -NAME: 5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: DOYKMKZYLAAOGH-UVTDQMKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(=CCO)C -RETENTIONTIME: -CCS: 185.5665341 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -319.22751 1000 -320.23096 210 - -NAME: 5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: DOYKMKZYLAAOGH-UVTDQMKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(=CCO)C -RETENTIONTIME: -CCS: 185.5665341 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -214.98909 60 -319.22754 1000 -320.23111 220 - -NAME: 5-[(Z)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2278442382812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: DOYKMKZYLAAOGH-UVTDQMKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(=CCO)C -RETENTIONTIME: -CCS: 185.5665341 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 150 -50.29548 60 -50.4646 60 -50.49898 60 -50.53698 60 -50.8676 70 -52.08885 60 -52.13128 50 -52.45852 60 -54.091 50 -55.50562 70 -57.07978 60 -57.84711 80 -58.96342 60 -60.23629 60 -60.43986 50 -61.12208 60 -61.1627 50 -62.18544 60 -63.18213 50 -63.23227 50 -63.84379 60 -63.87258 60 -63.98343 60 -64.54932 70 -65.22617 60 -67.2232 50 -67.25663 60 -67.44217 50 -67.61381 70 -67.857 60 -68.53256 70 -68.84718 90 -69.19421 50 -69.20999 60 -69.74192 50 -69.85149 60 -70.81381 70 -71.49405 60 -71.65123 110 -72.59089 60 -72.60976 60 -73.4561 50 -74.29101 70 -74.3997 60 -74.66658 80 -76.04196 60 -76.56329 60 -79.50486 70 -82.39142 50 -83.07978 70 -83.21503 50 -84.87315 60 -85.29927 60 -85.35181 60 -86.07122 80 -87.08769 50 -90.294 60 -90.48003 60 -90.52166 60 -91.86724 60 -93.633 70 -94.88381 60 -95.68657 60 -96.63663 70 -96.95853 70 -98.45592 60 -98.58456 60 -98.89327 50 -99.06039 60 -100.11626 70 -101.34173 60 -104.58904 60 -105.15619 70 -106.02158 70 -106.7578 60 -108.31723 50 -110.50141 60 -111.03913 60 -113.54785 60 -114.99947 70 -115.17709 70 -115.80721 60 -125.66191 60 -126.37665 60 -129.65256 50 -131.22084 70 -132.78886 60 -132.99524 60 -135.03906 50 -135.30415 60 -135.49808 60 -137.87285 70 -138.04172 70 -139.22983 60 -144.07179 70 -151.08618 60 -151.68361 60 -154.24292 70 -154.79677 60 -157.31058 60 -158.18996 50 -158.57431 50 -161.84225 60 -163.25674 70 -165.32875 60 -174.96472 60 -175.64616 60 -176.7038 70 -181.66554 60 -184.5656 60 -185.91353 70 -197.55545 60 -203.68437 60 -203.89136 50 -216.15237 70 -219.74509 1000 -219.75653 130 -219.76807 80 -220.10124 80 -223.40158 60 -234.43604 70 -239.85204 60 -248.60851 60 -249.57056 60 -250.5473 60 -251.71892 70 -253.92165 70 -259.2099 70 -266.51923 70 -271.23895 70 -277.56589 70 -278.72302 60 -282.75989 60 -286.55109 80 -287.72595 60 -290.47098 60 -296.5383 60 -298.21808 70 -299.30957 60 -300.13773 60 -307.23523 80 -309.11893 60 -315.9444 60 -319.22839 80 -321.19492 70 -324.66785 70 -325.08838 80 -330.14944 50 -337.39816 70 -340.38684 70 - -NAME: linderalactone -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Butenolides -INCHIKEY: LWCKQMHMTSRRAA-VVOKDJNJSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CC=3OC=C(C32)C -RETENTIONTIME: -CCS: 161.0053631 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 60 -61.98695 70 -99.92445 80 -154.91454 70 -170.90947 1000 -172.90779 420 -173.96158 50 -181.15889 100 -185.09627 130 -201.12773 510 -225.14899 170 -241.217 230 -242.17572 230 -242.22028 70 -245.11789 340 - -NAME: linderalactone -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Butenolides -INCHIKEY: LWCKQMHMTSRRAA-VVOKDJNJSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CC=3OC=C(C32)C -RETENTIONTIME: -CCS: 161.0053631 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01245 70 -61.98695 80 -99.92447 100 -115.91943 60 -134.89342 80 -139.89095 50 -140.8988 160 -142.89703 70 -154.91441 80 -170.9095 1000 -172.90767 440 -181.1588 140 -185.09634 190 -201.12776 280 -225.02405 60 -225.1492 150 -226.02446 50 -241.21698 100 -242.17577 60 -245.11803 150 - -NAME: linderalactone -PRECURSORMZ: 243.1026611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: Butenolides -INCHIKEY: LWCKQMHMTSRRAA-VVOKDJNJSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CC=3OC=C(C32)C -RETENTIONTIME: -CCS: 161.0053631 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 80 -61.98695 110 -99.92443 210 -115.91942 80 -126.91942 70 -134.89346 100 -139.89095 160 -140.89873 1000 -141.88924 60 -142.89702 420 -170.90948 520 -172.90773 230 -183.08064 60 -185.0963 130 - -NAME: 4-hydroxy-8-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: 4-hydroxycoumarins -INCHIKEY: YPKUMLKVFXFYOT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=CC(=C2C(O)=C1CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -57.03317 220 -59.01244 540 -71.04881 60 -83.04887 70 -107.0489 140 -111.04382 90 -125.09592 110 -137.02322 370 -137.05957 60 -139.03888 110 -142.897 110 -143.89783 170 -144.89664 130 -149.02327 230 -151.0753 60 -158.89203 50 -159.89278 90 -160.06528 50 -160.89165 70 -161.0616 220 -163.03899 60 -164.04688 60 -169.08601 290 -170.09062 130 -175.03909 290 -192.04193 240 -200.90286 240 -201.90364 400 -202.0627 130 -202.9024 290 -203.07091 80 -213.93306 60 -214.09917 270 -215.03432 160 -229.08641 790 -230.08984 110 -234.0529 100 -258.0896 760 -259.09286 120 -260.06903 60 -271.22797 60 -273.07739 60 -273.11325 1000 -274.11667 170 - -NAME: 4-hydroxy-8-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: 4-hydroxycoumarins -INCHIKEY: YPKUMLKVFXFYOT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=CC(=C2C(O)=C1CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 57 -57.03316 510 -58.03946 70 -59.01243 1000 -71.04881 170 -83.04887 80 -99.92448 70 -100.93233 60 -107.04893 270 -109.02822 70 -111.04382 100 -115.91936 90 -121.02826 90 -122.03607 60 -125.0959 120 -129.03519 50 -131.04903 100 -135.04393 60 -137.02316 290 -137.05952 90 -139.03883 180 -142.89697 250 -143.89769 380 -144.89651 290 -145.02827 70 -149.02319 710 -151.07532 70 -158.89197 280 -159.04396 190 -159.89264 430 -160.06516 60 -160.89156 300 -161.06154 230 -163.03893 120 -164.04671 60 -169.08606 90 -175.03902 350 -185.09625 290 -192.04207 60 -200.90289 240 -201.90356 400 -202.06296 270 -202.90245 290 -203.07088 110 -213.09137 140 -213.93289 70 -214.09937 950 -215.03439 140 -215.1026 100 -215.7469 60 -229.08661 1000 -230.08984 150 -234.05301 240 -243.06606 80 -257.08167 50 -258.08948 810 -259.09317 120 -273.1131 270 - -NAME: 4-hydroxy-8-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one -PRECURSORMZ: 273.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O4 -Ontology: 4-hydroxycoumarins -INCHIKEY: YPKUMLKVFXFYOT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C=CC(=C2C(O)=C1CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -57.03316 830 -58.03948 90 -59.01243 1000 -71.01246 60 -71.04885 130 -83.0489 60 -89.0402 150 -93.03322 540 -99.92442 200 -100.93229 60 -107.04891 480 -109.02825 80 -111.04395 80 -114.01174 50 -115.91941 110 -116.9273 70 -121.02823 420 -122.03605 200 -129.03526 50 -131.04903 360 -135.04393 150 -139.03888 150 -142.89693 380 -143.04906 90 -143.89774 630 -144.89653 460 -145.02832 340 -149.02321 760 -157.91353 80 -158.03627 110 -158.89195 630 -159.04399 510 -159.08034 50 -159.89268 1000 -160.89151 750 -163.03906 60 -169.0647 130 -175.03899 120 -183.0807 240 -185.09625 370 -198.0679 50 -199.07573 130 -212.08368 80 -213.09145 500 -214.09955 360 -229.08658 160 -257.08182 130 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: JSQKCXPOJUGOCX-LWZURRPWSA-N -SMILES: OC1=CC(=CC=C1OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.05957 1000 -150.0629 90 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: JSQKCXPOJUGOCX-LWZURRPWSA-N -SMILES: OC1=CC(=CC=C1OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.05959 1000 -150.06293 90 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: JSQKCXPOJUGOCX-LWZURRPWSA-N -SMILES: OC1=CC(=CC=C1OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.05183 80 -149.05959 1000 -150.06297 90 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: N-acyl amines -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -98.02336 1000 -99.00737 60 -126.05477 70 -170.15396 120 -226.18073 110 -234.14946 50 -252.16025 160 -270.17099 50 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: N-acyl amines -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -98.02336 1000 -99.00734 50 -126.05476 80 -170.15401 130 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1710815429688 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: N-acyl amines -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -72.04408 70 -98.02337 1000 -126.05472 60 - -NAME: methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate -PRECURSORMZ: 281.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O6 -Ontology: Phenolic glycosides -INCHIKEY: YCKKAXDZPAQYOF-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)C1OC(C=2C=CC=CC2)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01244 60 -281.2485 250 -283.26385 1000 - -NAME: methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate -PRECURSORMZ: 281.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O6 -Ontology: Phenolic glycosides -INCHIKEY: YCKKAXDZPAQYOF-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)C1OC(C=2C=CC=CC2)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01244 140 -72.9917 50 -93.03326 60 -96.95877 120 -111.04382 50 -281.24844 200 -283.26382 1000 - -NAME: methyl 3-(3,4-dihydroxy-5-phenyloxolan-2-yl)-3-hydroxypropanoate -PRECURSORMZ: 281.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C14H18O6 -Ontology: Phenolic glycosides -INCHIKEY: YCKKAXDZPAQYOF-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)C1OC(C=2C=CC=CC2)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -55.01751 90 -57.03316 70 -59.01244 580 -69.0332 120 -71.01246 100 -72.99172 300 -73.02812 50 -79.95599 100 -81.03322 110 -83.01247 60 -83.04887 90 -85.02811 120 -93.03325 300 -96.95877 1000 -97.02815 80 -98.9545 60 -107.04896 50 -111.04385 60 -119.04896 80 -135.04395 90 -147.04405 60 -183.01115 140 -267.07913 120 -283.11035 70 -283.26431 60 - -NAME: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0?,??.0?,?.0??,??]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate -PRECURSORMZ: 335.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: CMKFQVZJOWHHDV-QYWJTTNJSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 -RETENTIONTIME: -CCS: 191.0343894 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -108.08059 100 -122.09623 310 -213.04253 190 -213.07895 130 -214.08694 60 -335.14249 110 -335.17648 1000 -336.17972 230 - -NAME: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0?,??.0?,?.0??,??]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate -PRECURSORMZ: 335.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: CMKFQVZJOWHHDV-QYWJTTNJSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 -RETENTIONTIME: -CCS: 191.0343894 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.01244 90 -108.08054 290 -122.09624 1000 -123.09956 80 -154.06517 60 -182.06017 60 -195.06813 100 -212.03465 60 -213.04253 440 -213.07875 370 -214.08684 90 -224.07108 140 -275.11899 50 -275.15536 100 -303.15024 60 -335.142 60 -335.17639 540 -336.17975 120 - -NAME: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0?,??.0?,?.0??,??]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate -PRECURSORMZ: 335.1764831542969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: CMKFQVZJOWHHDV-QYWJTTNJSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 -RETENTIONTIME: -CCS: 191.0343894 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -71.01245 460 -94.06492 270 -106.0648 180 -108.08054 320 -116.04921 130 -120.08056 280 -122.09625 840 -142.06496 50 -154.06516 1000 -155.06856 50 -166.06516 50 -168.04448 300 -181.05232 60 -182.04756 310 -182.06027 270 -194.06021 140 -195.06808 140 -212.03462 300 -213.04265 450 -213.07887 90 -219.66786 50 -224.07118 270 -279.85648 140 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1541.665283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O37 -Ontology: Triterpene saponins -INCHIKEY: ZISPNNMNSQFMCA-KCRSBVRCSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9OC%12OC(CO)C(O)C(O)C%12O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -113.02307 130 -157.01308 60 -405.31583 60 -485.32703 150 -567.33252 60 -579.33234 60 -581.34808 70 -713.39032 70 -761.41107 80 -775.39117 130 -823.41199 100 -893.45367 50 -955.45422 1000 -956.45831 440 -957.46088 90 -1541.66467 70 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1541.665283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O37 -Ontology: Triterpene saponins -INCHIKEY: ZISPNNMNSQFMCA-KCRSBVRCSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9OC%12OC(CO)C(O)C(O)C%12O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -111.00744 100 -112.01524 100 -113.02309 1000 -115.0387 80 -125.02309 50 -131.03368 110 -139.00246 170 -143.03375 100 -157.01318 140 -161.04445 90 -205.07091 80 -337.11386 80 -389.28452 60 -393.31598 330 -394.31918 80 -405.31604 900 -406.31943 220 -421.31094 60 -433.31082 50 -437.30582 60 -439.32135 90 -467.31607 90 -485.32684 560 -486.33063 150 -567.33209 180 -568.33569 50 -579.33313 80 -581.34814 180 -582.35144 50 -713.39105 70 -761.41241 110 -775.39111 90 -823.41211 70 -955.4541 130 -956.45721 60 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1541.665283203125 -PRECURSORTYPE: [M-H]- -FORMULA: C70H110O37 -Ontology: Triterpene saponins -INCHIKEY: ZISPNNMNSQFMCA-KCRSBVRCSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9OC%12OC(CO)C(O)C(O)C%12O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -111.00739 130 -113.02308 400 -115.03872 70 -375.2688 70 -387.26859 50 -389.28424 90 -391.30011 100 -393.31601 240 -405.31577 1000 -406.31931 240 - -NAME: (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol -PRECURSORMZ: 577.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H34O10 -Ontology: Arylnaphthalene lignans -INCHIKEY: AVAQRWVGWWNBIN-CUAUGLLKSA-N -SMILES: OC=1C=2C(OC)=CC(OC)=CC2C(C=3C=4C=C(OC)C=C(OC)C4C(O)=C5C3C(O)C(OC5)C)=C6C1COC(C)C6O -RETENTIONTIME: -CCS: 250.573786 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -202.06274 130 -217.08633 80 -230.05788 60 -231.06589 70 -243.06599 80 -245.08154 160 -258.05313 70 -273.0769 1000 -274.08035 140 -275.09277 150 -287.09225 250 -403.11823 310 -404.12219 70 -415.11862 70 -417.13409 110 -418.1412 120 -429.09729 70 -431.11392 170 -444.12091 50 -445.12845 130 -446.13632 460 -447.1412 140 -457.12851 70 -459.14444 70 -461.1601 120 -474.13068 60 -475.13971 660 -476.14288 180 -489.15491 180 -490.1626 410 -491.16693 100 -503.13458 220 -504.13876 70 -505.18689 70 -517.1499 60 -518.15808 660 -519.16296 250 -529.15118 80 -533.18164 580 -534.18597 170 -547.16223 190 -548.16565 60 -562.18799 90 -577.21057 70 - -NAME: (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol -PRECURSORMZ: 577.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H34O10 -Ontology: Arylnaphthalene lignans -INCHIKEY: AVAQRWVGWWNBIN-CUAUGLLKSA-N -SMILES: OC=1C=2C(OC)=CC(OC)=CC2C(C=3C=4C=C(OC)C=C(OC)C4C(O)=C5C3C(O)C(OC5)C)=C6C1COC(C)C6O -RETENTIONTIME: -CCS: 250.573786 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -187.03926 140 -202.06273 260 -212.88789 180 -212.89961 230 -217.04988 80 -229.05045 50 -231.06563 130 -243.06598 150 -245.08139 50 -258.05325 450 -259.05865 50 -273.07666 1000 -274.08008 130 -287.09219 60 -373.07111 80 -385.10721 60 -387.0874 50 -388.09503 190 -401.10236 130 -402.10974 80 -403.11823 560 -404.12195 130 -413.10242 120 -415.11755 70 -416.08981 60 -417.13379 170 -418.14005 50 -429.09714 130 -430.10413 90 -431.11288 290 -432.11838 60 -445.09344 50 -445.12842 210 -446.13556 180 -457.12851 90 -460.11566 110 -475.1391 490 -476.14346 130 -489.15564 110 -503.13464 130 - -NAME: (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol -PRECURSORMZ: 577.2078857421875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H34O10 -Ontology: Arylnaphthalene lignans -INCHIKEY: AVAQRWVGWWNBIN-CUAUGLLKSA-N -SMILES: OC=1C=2C(OC)=CC(OC)=CC2C(C=3C=4C=C(OC)C=C(OC)C4C(O)=C5C3C(O)C(OC5)C)=C6C1COC(C)C6O -RETENTIONTIME: -CCS: 250.573786 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -159.04385 80 -186.0313 320 -187.03928 1000 -188.04707 300 -201.05476 440 -202.06252 110 -215.03439 340 -216.04204 180 -217.05006 140 -219.90611 90 -228.04221 120 -229.05014 60 -230.05791 80 -241.05029 170 -243.02957 580 -257.04538 190 -258.05328 590 -273.07684 60 -327.06546 60 -329.08176 120 -341.08154 200 -342.08893 100 -343.06073 270 -344.06799 120 -345.07578 240 -355.06015 120 -356.06812 110 -357.07611 350 -358.08365 190 -359.09174 280 -369.07681 210 -370.08411 80 -371.05554 80 -371.09125 110 -372.06335 150 -373.07153 760 -374.07635 120 -383.05576 100 -385.07144 210 -386.07883 150 -387.08664 540 -388.09256 180 -397.07043 50 -399.08664 160 -401.06656 110 -401.10187 120 -415.08163 140 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: STYCQQCWPHBTIH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C=C(C)C)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01243 70 -96.95877 60 -99.04378 1000 -189.0184 220 -203.03423 60 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: STYCQQCWPHBTIH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C=C(C)C)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 100 -81.0332 70 -96.95877 90 -99.0438 1000 -145.02827 50 -175.03928 50 -185.02354 50 -189.01855 250 -203.03436 60 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate -PRECURSORMZ: 375.1449279785156 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: STYCQQCWPHBTIH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C=C(C)C)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 250 -78.98449 80 -79.95601 90 -81.0332 270 -94.97942 90 -96.95878 390 -99.04381 1000 -110.95666 70 -119.04893 130 -133.02824 60 -145.02829 190 -147.04402 80 -157.02847 110 -161.02338 520 -174.0311 50 -175.03929 150 -185.02357 110 -189.01857 300 -225.05511 50 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1934204101562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03229 60 -285.04013 1000 -286.04349 140 -431.09763 60 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1934204101562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02951 50 -283.02463 150 -284.0322 120 -285.04013 1000 -286.04349 140 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1934204101562 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -93.03326 60 -154.04126 90 -159.04413 60 -169.06503 140 -183.04442 70 -185.06001 160 -187.03922 140 -189.05493 90 -211.03949 100 -213.05522 120 -214.02675 80 -215.03413 50 -227.0345 540 -228.03812 60 -229.05019 190 -239.03474 50 -243.02959 70 -255.02957 1000 -256.03336 130 -257.04544 90 -283.02463 240 -285.04022 710 -286.04349 100 - -NAME: (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.0332 80 -135.04388 410 -137.02319 60 -155.03378 70 -173.04446 1000 -174.04781 70 -179.03392 730 -180.03726 70 -191.05525 670 - -NAME: (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -85.02809 70 -93.03322 300 -111.04385 90 -135.04387 1000 -136.04724 80 -137.02315 80 -155.03381 50 -161.02328 60 -173.04446 780 -174.0479 50 -179.03395 510 -191.0553 880 -192.05864 60 - -NAME: (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 353.0877990722656 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: 204.1685122 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 50 -67.01752 100 -85.02811 230 -93.03321 490 -111.04386 70 -133.02831 50 -134.03612 110 -135.04388 1000 -136.04732 80 -173.04449 100 -191.05528 240 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: Xanthones -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -78.95763 140 -152.99461 730 -241.01144 490 -253.21706 110 -255.2326 1000 -256.23599 150 -315.04837 210 -333.07663 190 -357.07651 390 -358.0802 90 -373.07135 210 -374.07715 90 -375.08682 260 -376.09027 50 -401.06628 190 -477.09732 60 -493.09268 50 -495.10767 90 -511.10352 80 -571.28876 60 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: Xanthones -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -78.95764 500 -96.96827 120 -152.9946 750 -212.86061 60 -212.87234 80 -241.01151 400 -253.21719 100 -255.2327 1000 -256.23608 140 -289.08701 70 -329.0816 60 -333.0766 260 -345.07657 80 -357.07657 560 -358.08023 110 -372.06375 70 -373.07126 220 -374.07776 100 -375.0864 140 -401.06662 60 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1245727539062 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: Xanthones -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -78.95765 1000 -96.96822 160 -152.99461 230 -255.23256 50 -289.08685 120 -315.06616 70 -357.07648 180 - -NAME: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Hydrolyzable tannins -INCHIKEY: QIYRQEHCCPTEPY-KRWUGMCISA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)=C1 -RETENTIONTIME: -CCS: 221.4517097 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.02319 110 -169.01312 1000 -170.01649 70 -331.06677 120 - -NAME: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Hydrolyzable tannins -INCHIKEY: QIYRQEHCCPTEPY-KRWUGMCISA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)=C1 -RETENTIONTIME: -CCS: 221.4517097 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.02313 450 -168.00536 110 -169.01314 1000 -170.01651 70 - -NAME: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.16644287109386 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O12 -Ontology: Hydrolyzable tannins -INCHIKEY: QIYRQEHCCPTEPY-KRWUGMCISA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)=C1 -RETENTIONTIME: -CCS: 221.4517097 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -124.01527 110 -125.02308 1000 -126.02642 60 -168.00542 50 -169.01326 200 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 795.417236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O15 -Ontology: Triterpene saponins -INCHIKEY: ARNBRPDSKOETGW-BWRWHWAYSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: 285.5127875 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01242 1000 -71.01245 640 -85.02813 70 -89.02306 700 -101.02309 80 -113.02311 100 -439.32123 410 -440.32489 120 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 795.417236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O15 -Ontology: Triterpene saponins -INCHIKEY: ARNBRPDSKOETGW-BWRWHWAYSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: 285.5127875 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01242 1000 -71.01244 530 -85.02811 60 -89.02306 250 -439.32098 90 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 795.417236328125 -PRECURSORTYPE: [M-H]- -FORMULA: C41H64O15 -Ontology: Triterpene saponins -INCHIKEY: ARNBRPDSKOETGW-BWRWHWAYSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: 285.5127875 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01242 1000 -71.01244 380 - -NAME: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0?,??]heptacosan-18-yl]-10,12-dimethyltetradecanamide -PRECURSORMZ: 1077.572509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82N8O17 -Ontology: Oligopeptides -INCHIKEY: DFQUSLQYURJBIT-MFKXNLKNSA-N -SMILES: O=C1N2CC(O)CC2C(O)=NC(C(O)=NC(C(=O)N3CC(C)C(O)C3C(O)=NC(O)C(O)CC(N=C(O)CCCCCCCCC(C)CC(C)CC)C(O)=NC1C(O)C)C(O)CC(=N)O)C(O)C(O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -95.0237 100 -98.02343 60 -99.01868 150 -111.00744 50 -113.03435 80 -124.03915 140 -128.03404 50 -129.0657 60 -130.06094 80 -156.04033 200 -167.04506 50 -168.02921 90 -169.06081 160 -181.06088 50 -185.05579 70 -186.08752 200 -187.08263 130 -213.06223 300 -237.08755 110 -242.0779 100 -243.10942 200 -269.08914 100 -271.10464 60 -281.07712 60 -281.09033 60 -282.12088 80 -286.08322 70 -299.09958 180 -300.13098 1000 -301.13458 100 -326.11017 100 -353.11005 70 -357.15268 190 -439.15805 150 -451.15829 100 -469.16864 170 - -NAME: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0?,??]heptacosan-18-yl]-10,12-dimethyltetradecanamide -PRECURSORMZ: 1077.572509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82N8O17 -Ontology: Oligopeptides -INCHIKEY: DFQUSLQYURJBIT-MFKXNLKNSA-N -SMILES: O=C1N2CC(O)CC2C(O)=NC(C(O)=NC(C(=O)N3CC(C)C(O)C3C(O)=NC(O)C(O)CC(N=C(O)CCCCCCCCC(C)CC(C)CC)C(O)=NC1C(O)C)C(O)CC(=N)O)C(O)C(O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -82.02846 80 -95.0237 790 -98.02338 230 -99.01867 790 -110.02345 170 -111.00745 120 -111.01871 70 -112.03909 70 -112.05032 140 -113.03435 520 -124.03912 380 -125.02318 90 -128.03409 90 -129.06566 300 -130.04971 80 -130.06091 600 -139.05006 70 -151.05019 70 -152.04539 90 -155.04506 100 -156.04033 610 -157.0607 100 -163.05023 90 -167.04507 150 -168.02917 120 -168.07668 190 -169.06081 550 -169.07196 260 -181.06093 110 -186.05525 130 -186.08751 820 -187.08269 330 -196.07198 70 -213.06233 340 -214.08276 60 -224.06717 60 -225.09877 190 -226.08289 70 -237.08755 110 -243.10951 380 -253.09422 100 -269.08917 70 -281.09009 90 -282.12048 220 -300.13104 1000 -301.13434 90 -357.15265 120 - -NAME: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-3-[(1R)-2-carbamoyl-1-hydroxyethyl]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0?,??]heptacosan-18-yl]-10,12-dimethyltetradecanamide -PRECURSORMZ: 1077.572509765625 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82N8O17 -Ontology: Oligopeptides -INCHIKEY: DFQUSLQYURJBIT-MFKXNLKNSA-N -SMILES: O=C1N2CC(O)CC2C(O)=NC(C(O)=NC(C(=O)N3CC(C)C(O)C3C(O)=NC(O)C(O)CC(N=C(O)CCCCCCCCC(C)CC(C)CC)C(O)=NC1C(O)C)C(O)CC(=N)O)C(O)C(O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -82.02842 240 -83.02367 190 -84.00771 100 -85.03937 60 -94.02846 80 -95.02373 1000 -96.04413 130 -97.02811 90 -98.02338 310 -99.01865 900 -109.03935 70 -110.02342 380 -111.00739 80 -111.01864 80 -111.05501 60 -112.03902 110 -112.0503 870 -113.03429 700 -119.04891 60 -124.03909 330 -125.03422 60 -128.04529 80 -129.06572 410 -130.06093 850 -139.05009 50 -151.05016 80 -156.04034 200 -163.05009 70 -168.07678 320 -169.06088 370 -169.07202 350 -186.05519 90 -186.08745 370 -187.08264 60 -225.09869 90 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2S,4'S,5S,7'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1061.517333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O23 -Ontology: Steroidal saponins -INCHIKEY: MYCAPWDAUWJBMG-QNTSJOMKSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -83.01245 80 -85.02812 260 -87.00737 90 -89.02303 900 -95.01249 70 -97.02814 100 -99.00742 70 -101.02306 1000 -103.03874 90 -113.02311 610 -115.03881 140 -119.03372 460 -125.02317 110 -131.03374 160 -143.03378 300 -161.04448 150 -163.06013 110 -179.05513 80 -205.07111 180 -289.09283 50 -753.40698 50 -899.4646 80 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2S,4'S,5S,7'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1061.517333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O23 -Ontology: Steroidal saponins -INCHIKEY: MYCAPWDAUWJBMG-QNTSJOMKSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -83.01244 200 -85.02812 740 -87.00738 250 -87.0438 100 -89.02303 760 -95.01251 190 -97.02814 230 -99.0074 130 -101.02306 1000 -113.02309 820 -115.03875 210 -119.03367 200 -125.02313 160 -131.03372 160 -143.03378 190 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2S,4'S,5S,7'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1061.517333984375 -PRECURSORTYPE: [M-H]- -FORMULA: C51H82O23 -Ontology: Steroidal saponins -INCHIKEY: MYCAPWDAUWJBMG-QNTSJOMKSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(O)C(O)C8OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.01242 230 -85.02814 1000 -85.99957 80 -87.00741 370 -89.02301 70 -95.01247 230 -97.02815 260 -101.02301 230 -113.02309 290 - -NAME: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid -PRECURSORMZ: 357.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O8 -Ontology: Aryltetralin lignans -INCHIKEY: WJMFXQBNYLYADA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O -RETENTIONTIME: -CCS: 197.689434 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -109.02818 260 -159.04407 470 -203.03423 460 -204.03752 50 -254.05811 120 -269.08167 1000 -270.08514 170 -313.07159 400 -314.07495 80 - -NAME: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid -PRECURSORMZ: 357.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O8 -Ontology: Aryltetralin lignans -INCHIKEY: WJMFXQBNYLYADA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O -RETENTIONTIME: -CCS: 197.689434 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.02818 820 -147.04391 170 -159.04398 1000 -160.04718 100 -203.03423 260 -251.07101 100 -254.0582 510 -255.06158 80 -267.06613 90 -269.08176 950 -270.08502 160 -313.07156 60 - -NAME: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid -PRECURSORMZ: 357.0615844726562 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O8 -Ontology: Aryltetralin lignans -INCHIKEY: WJMFXQBNYLYADA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O -RETENTIONTIME: -CCS: 197.689434 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -108.02036 100 -109.02818 1000 -110.03161 60 -131.04892 160 -147.04402 190 -159.04411 850 -160.04707 80 -225.05519 70 -237.05528 170 -251.07089 50 -253.05028 360 -254.05807 260 -267.06628 130 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Fatty acid esters -INCHIKEY: BITFKDUCQOBZDL-POHAHGRESA-N -SMILES: O=C1OC2CC(=C)C=3OC(C(=O)C3)(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: 193.6652422 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.05087 210 -329.03024 1000 -342.07419 150 -344.05365 590 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Fatty acid esters -INCHIKEY: BITFKDUCQOBZDL-POHAHGRESA-N -SMILES: O=C1OC2CC(=C)C=3OC(C(=O)C3)(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: 193.6652422 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -214.02646 100 -242.02167 270 -257.04532 130 -271.0611 180 -286.01175 60 -301.03528 80 -314.00662 390 -327.05078 170 -329.03015 1000 -344.05356 90 - -NAME: 11-methyl-2,7-dimethylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.0?,?]tetradec-1(13)-en-9-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 357.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O6 -Ontology: Fatty acid esters -INCHIKEY: BITFKDUCQOBZDL-POHAHGRESA-N -SMILES: O=C1OC2CC(=C)C=3OC(C(=O)C3)(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: 193.6652422 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01245 70 -99.92445 70 -109.02816 60 -132.02043 130 -133.02829 460 -147.04385 100 -156.0569 160 -158.03619 260 -161.02333 70 -169.02861 140 -173.05989 60 -174.03125 260 -177.98991 90 -178.99763 90 -180.97704 90 -185.02361 70 -186.03139 620 -201.01865 210 -202.02647 740 -213.01877 290 -214.02649 1000 -228.04256 240 -229.01395 70 -230.02158 410 -241.01392 140 -242.02177 330 -255.02956 70 -256.03763 190 -258.01669 220 -268.94302 70 -269.00912 140 -271.061 120 -283.02463 120 -284.03262 60 -286.01187 320 -314.00677 500 - -NAME: 13-hydroxy-7,14-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione -PRECURSORMZ: 491.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: Hydrolyzable tannins -INCHIKEY: PNYQFRZBMVRYFC-CGWYSGAGSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=O)OC5=C(OC)C(O)=CC1=C5C24 -RETENTIONTIME: -CCS: 226.2883118 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -312.99902 960 -314.00262 150 -328.02243 1000 -329.02579 160 -476.05963 60 - -NAME: 13-hydroxy-7,14-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione -PRECURSORMZ: 491.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: Hydrolyzable tannins -INCHIKEY: PNYQFRZBMVRYFC-CGWYSGAGSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=O)OC5=C(OC)C(O)=CC1=C5C24 -RETENTIONTIME: -CCS: 226.2883118 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -285.00388 90 -297.97522 220 -312.99884 1000 -314.00223 160 -328.02225 140 - -NAME: 13-hydroxy-7,14-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione -PRECURSORMZ: 491.0830993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: Hydrolyzable tannins -INCHIKEY: PNYQFRZBMVRYFC-CGWYSGAGSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=O)OC5=C(OC)C(O)=CC1=C5C24 -RETENTIONTIME: -CCS: 226.2883118 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -197.99503 50 -254.99332 50 -269.98071 870 -270.98407 110 -285.00388 220 -297.97546 1000 -298.97879 150 -312.99911 170 - -NAME: methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate -PRECURSORMZ: 448.27044677734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO6 -Ontology: Isoindolones -INCHIKEY: YUXUTEAAGHFKKH-MKQCFFQWSA-N -SMILES: O=C(OC)C=CC(O)C(O)CCC(=CC1C=C(C)C(C)C2C(N=C(O)C12O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -55.01751 60 -83.01247 1000 -115.03872 90 -154.0862 630 -155.08961 50 - -NAME: methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate -PRECURSORMZ: 448.27044677734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO6 -Ontology: Isoindolones -INCHIKEY: YUXUTEAAGHFKKH-MKQCFFQWSA-N -SMILES: O=C(OC)C=CC(O)C(O)CCC(=CC1C=C(C)C(C)C2C(N=C(O)C12O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -55.0175 110 -83.01244 1000 -154.08621 440 - -NAME: methyl (2E,8E)-9-[3a-hydroxy-6,7-dimethyl-1-(2-methylpropyl)-3-oxo-2,4,7,7a-tetrahydro-1H-isoindol-4-yl]-4,5-dihydroxy-8-methylnona-2,8-dienoate -PRECURSORMZ: 448.27044677734386 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO6 -Ontology: Isoindolones -INCHIKEY: YUXUTEAAGHFKKH-MKQCFFQWSA-N -SMILES: O=C(OC)C=CC(O)C(O)CCC(=CC1C=C(C)C(C)C2C(N=C(O)C12O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -55.01751 290 -83.01244 1000 -154.08621 100 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: GZSQKOFXMZDKPV-DERWZFJFSA-N -SMILES: OCC1(O)COC(OCC2OC(OCCC=3C=CC=CC3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 191.8515422 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 810 -71.01244 530 -73.02811 140 -89.02303 1000 -99.00739 290 -101.02305 300 -113.02312 120 -119.03373 60 -131.03377 80 -149.04442 110 -191.05521 120 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: GZSQKOFXMZDKPV-DERWZFJFSA-N -SMILES: OCC1(O)COC(OCC2OC(OCCC=3C=CC=CC3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 191.8515422 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01243 1000 -71.01244 590 -73.02811 200 -85.0281 50 -89.02302 570 -99.00741 350 -101.02306 200 -113.02311 80 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol -PRECURSORMZ: 415.1609497070312 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: GZSQKOFXMZDKPV-DERWZFJFSA-N -SMILES: OCC1(O)COC(OCC2OC(OCCC=3C=CC=CC3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: 191.8515422 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 1000 -71.01244 410 -73.02812 220 -85.02813 60 -89.02303 110 -99.00739 180 -101.02306 60 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 769.474365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H70O13 -Ontology: Triterpene saponins -INCHIKEY: FNIRVWPHRMMRQI-JLFYWXTPSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 310.5143882 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01751 60 -57.03318 50 -59.01244 680 -71.01245 1000 -73.02812 330 -83.01247 130 -85.02811 420 -89.02303 350 -95.01246 70 -99.00742 120 -101.02306 830 -113.02312 530 -131.03377 90 -159.02881 80 -161.04448 190 -191.05519 60 -391.28528 100 -475.37897 600 -476.38226 170 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 769.474365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H70O13 -Ontology: Triterpene saponins -INCHIKEY: FNIRVWPHRMMRQI-JLFYWXTPSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 310.5143882 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -55.01753 110 -57.03318 120 -59.01243 900 -71.01245 1000 -73.02811 270 -83.01248 180 -85.02811 550 -89.02306 170 -95.01248 90 -99.00739 100 -101.02306 510 -113.02313 310 -391.28513 220 -475.37894 180 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 769.474365234375 -PRECURSORTYPE: [M-H]- -FORMULA: C41H70O13 -Ontology: Triterpene saponins -INCHIKEY: FNIRVWPHRMMRQI-JLFYWXTPSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: 310.5143882 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -55.0175 200 -57.03318 200 -59.01244 1000 -71.01244 830 -73.0281 150 -83.01247 160 -85.02811 400 -101.02306 120 -391.28528 60 - -NAME: [(2S,3R,4S,5R,6R)-3-[5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2E)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1961.8648681640623 -PRECURSORTYPE: [M-H]- -FORMULA: C89H142O47 -Ontology: Triterpene saponins -INCHIKEY: NEGUETFUNNRWTL-SAWIYXBXSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CC(O)C(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)COC%13OC(CO)C(O)C(O)C%13O)C(=CCCC(OC%14OC(CO)C(O)C(O)C%14O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -143.03375 140 -149.04434 60 -161.04456 60 -181.08597 60 -191.05534 50 -205.07111 140 -263.07715 190 -323.09805 80 -325.18408 80 -337.11389 550 -469.15604 890 -470.15955 90 -631.2088 140 -703.44269 140 -747.43292 100 -765.44275 300 -766.4458 60 -879.47412 220 -880.47852 50 -897.48499 1000 -898.48907 220 -899.49213 60 - -NAME: [(2S,3R,4S,5R,6R)-3-[5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2E)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1961.8648681640623 -PRECURSORTYPE: [M-H]- -FORMULA: C89H142O47 -Ontology: Triterpene saponins -INCHIKEY: NEGUETFUNNRWTL-SAWIYXBXSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CC(O)C(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)COC%13OC(CO)C(O)C(O)C%13O)C(=CCCC(OC%14OC(CO)C(O)C(O)C%14O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -143.03375 650 -161.04437 70 -191.05533 80 -205.07097 440 -263.077 60 -304.22195 110 -325.18381 230 -337.11404 600 -469.15652 70 -633.40039 140 -707.39929 50 -713.44684 70 -713.46887 70 -721.41632 90 -747.43237 100 -765.4422 1000 -766.4469 100 -839.44305 220 -897.4859 940 -898.48914 90 - -NAME: [(2S,3R,4S,5R,6R)-3-[5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-[(2E)-2,6-dimethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-2,7-dienoyl]oxy-5-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aR,6aS,6bR,10S,12aR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,5-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1961.8648681640623 -PRECURSORTYPE: [M-H]- -FORMULA: C89H142O47 -Ontology: Triterpene saponins -INCHIKEY: NEGUETFUNNRWTL-SAWIYXBXSA-N -SMILES: O=C(OC1C(O)C(OC(OC(=O)C23CC(O)C(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8OC9OCC(O)C(O)C9O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C1OC%10OCC(OC%11OCC(O)C(OC%12OCC(O)C(O)C%12O)C%11O)C(O)C%10O)COC%13OC(CO)C(O)C(O)C%13O)C(=CCCC(OC%14OC(CO)C(O)C(O)C%14O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -143.03363 610 -181.08626 60 -183.01091 210 -205.07095 120 -219.81828 100 -219.83081 170 -325.18396 290 -337.11359 150 -471.3465 130 -633.39954 130 -707.40088 280 -721.41437 90 -765.44226 1000 -839.44202 370 -897.48511 260 - -NAME: [6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate -PRECURSORMZ: 459.1791076660156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H33ClO8 -Ontology: Iridoids and derivatives -INCHIKEY: QERAXRDNYJPTRN-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=COC(OC(=O)CC(C)C)C2C1(O)CCl)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: 223.7016474 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF024997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01242 290 -61.98694 120 -89.04144 1000 -96.95872 220 -115.91936 140 -121.02821 50 -281.01566 430 -281.24835 60 -282.99469 90 -283.26385 490 -284.26724 80 -325.18378 60 -339.00299 210 -339.19937 160 -355.03421 120 -371.06531 760 -445.08453 60 -459.32666 320 -460.32977 100 - -NAME: [6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate -PRECURSORMZ: 459.1791076660156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H33ClO8 -Ontology: Iridoids and derivatives -INCHIKEY: QERAXRDNYJPTRN-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=COC(OC(=O)CC(C)C)C2C1(O)CCl)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: 223.7016474 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF024998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01242 200 -61.98695 100 -89.04141 1000 -96.95876 180 -115.9194 120 -264.98453 60 -281.01553 280 -282.99503 90 -283.26404 190 -339.00296 190 -339.19968 120 -355.03445 50 -459.32669 210 -460.33008 70 - -NAME: [6-acetyloxy-7-(chloromethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate -PRECURSORMZ: 459.1791076660156 -PRECURSORTYPE: [M-H]- -FORMULA: C22H33ClO8 -Ontology: Iridoids and derivatives -INCHIKEY: QERAXRDNYJPTRN-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(=COC(OC(=O)CC(C)C)C2C1(O)CCl)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: 223.7016474 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF024999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01243 290 -61.98694 200 -73.01009 80 -79.95592 50 -89.04141 1000 -94.97949 70 -96.95876 330 -99.92445 110 -100.9323 70 -115.9194 230 -154.94618 60 -183.01126 260 -208.9756 60 -264.98425 160 -266.96359 60 -282.99472 90 -339.0032 60 - -NAME: GLECHOMAFURAN -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Germacrane sesquiterpenoids -INCHIKEY: FNQFNSGVMLMZNV-UHFFFAOYSA-N -SMILES: O1C=C(C2=C1CC3(OC3CCC4(OC4C2)C)C)C -RETENTIONTIME: -CCS: 162.7233831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 60 -61.98695 100 -157.91345 70 -158.91228 70 -160.91302 70 -173.90858 970 -174.90735 1000 -175.90866 560 -176.9081 1000 -184.00085 160 -248.07965 210 -248.58107 60 - -NAME: GLECHOMAFURAN -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Germacrane sesquiterpenoids -INCHIKEY: FNQFNSGVMLMZNV-UHFFFAOYSA-N -SMILES: O1C=C(C2=C1CC3(OC3CCC4(OC4C2)C)C)C -RETENTIONTIME: -CCS: 162.7233831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01244 80 -61.98695 130 -83.04886 60 -142.88991 50 -143.88878 50 -143.89771 170 -144.89642 180 -145.88971 50 -145.89781 90 -146.89729 160 -157.91348 70 -158.91225 80 -160.91302 80 -173.90855 940 -174.90729 1000 -175.90863 550 -176.9081 950 -184.0009 350 -184.50275 70 - -NAME: GLECHOMAFURAN -PRECURSORMZ: 247.1339569091797 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O3 -Ontology: Germacrane sesquiterpenoids -INCHIKEY: FNQFNSGVMLMZNV-UHFFFAOYSA-N -SMILES: O1C=C(C2=C1CC3(OC3CCC4(OC4C2)C)C)C -RETENTIONTIME: -CCS: 162.7233831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01244 100 -61.98695 170 -79.95596 150 -83.04886 60 -99.92445 60 -129.91844 60 -130.91728 70 -132.91803 60 -142.89005 160 -143.88879 140 -143.89775 950 -144.8903 90 -144.89651 1000 -145.8896 150 -145.89793 530 -146.89732 940 -173.90845 450 -174.90729 470 -175.90866 260 -176.908 450 -184.00087 260 - -NAME: methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: NLZZWSRYPUGPEO-QUYVSBDASA-N -SMILES: O=C(OC)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -89.04144 60 -311.09958 70 -311.16855 1000 - -NAME: methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: NLZZWSRYPUGPEO-QUYVSBDASA-N -SMILES: O=C(OC)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -89.04143 130 -96.95876 60 -183.01112 280 -311.16855 1000 - -NAME: methyl (2E,4E,8E)-7,13-dihydroxy-4,8,12-trimethyltetradeca-2,4,8-trienoate -PRECURSORMZ: 309.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: NLZZWSRYPUGPEO-QUYVSBDASA-N -SMILES: O=C(OC)C=CC(=CCC(O)C(=CCCC(C)C(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -89.04143 90 -96.95878 60 -183.01117 1000 -184.01904 60 -197.02711 60 -311.16858 80 - -NAME: falcarindiol -PRECURSORMZ: 259.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O2 -Ontology: Long-chain fatty alcohols -INCHIKEY: QWCNQXNAFCBLLV-RCQSYPNMSA-N -SMILES: OC(C#CC#CC(O)C=CCCCCCCC)C=C -RETENTIONTIME: -CCS: 169.403583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01244 1000 -61.98695 50 -69.0332 80 -93.03322 70 -95.0489 60 -99.92442 80 -107.04893 100 -115.9194 110 -158.93799 50 -203.97241 100 -221.84192 90 -223.02786 60 -257.23911 510 -258.24146 80 -259.17023 50 -261.04156 400 - -NAME: falcarindiol -PRECURSORMZ: 259.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O2 -Ontology: Long-chain fatty alcohols -INCHIKEY: QWCNQXNAFCBLLV-RCQSYPNMSA-N -SMILES: OC(C#CC#CC(O)C=CCCCCCCC)C=C -RETENTIONTIME: -CCS: 169.403583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 1000 -61.98695 60 -69.03319 60 -93.03322 70 -99.92442 110 -107.04893 100 -115.9194 150 -116.92726 50 -221.84192 80 -223.02791 160 -257.23917 150 -261.04156 190 - -NAME: falcarindiol -PRECURSORMZ: 259.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O2 -Ontology: Long-chain fatty alcohols -INCHIKEY: QWCNQXNAFCBLLV-RCQSYPNMSA-N -SMILES: OC(C#CC#CC(O)C=CCCCCCCC)C=C -RETENTIONTIME: -CCS: 169.403583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025044; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 1000 -61.98694 60 -93.03321 80 -99.92442 200 -107.04893 60 -115.9194 180 -116.92725 50 -149.00838 120 -187.0219 90 -221.842 60 -223.02788 180 - -NAME: RICININE -PRECURSORMZ: 163.0513000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8N2O2 -Ontology: 3-pyridinecarbonitriles -INCHIKEY: PETSAYFQSGAEQY-UHFFFAOYSA-N -SMILES: N#CC1=C(OC)C=CN(C1=O)C -RETENTIONTIME: -CCS: 132.610743 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 80 -71.01245 90 -89.04015 210 -114.01172 70 -115.91945 90 -119.04899 100 -129.0352 210 -149.00835 1000 -161.06158 280 -165.03984 280 - -NAME: RICININE -PRECURSORMZ: 163.0513000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8N2O2 -Ontology: 3-pyridinecarbonitriles -INCHIKEY: PETSAYFQSGAEQY-UHFFFAOYSA-N -SMILES: N#CC1=C(OC)C=CN(C1=O)C -RETENTIONTIME: -CCS: 132.610743 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 50 -71.01245 110 -74.98938 70 -89.04017 290 -114.01172 90 -115.91943 90 -119.04899 80 -129.03522 140 -149.00839 1000 -161.06152 90 -165.03986 80 - -NAME: RICININE -PRECURSORMZ: 163.0513000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8N2O2 -Ontology: 3-pyridinecarbonitriles -INCHIKEY: PETSAYFQSGAEQY-UHFFFAOYSA-N -SMILES: N#CC1=C(OC)C=CN(C1=O)C -RETENTIONTIME: -CCS: 132.610743 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.01245 100 -74.98939 240 -89.04017 380 -91.02071 120 -92.99998 110 -114.01172 100 -115.91941 100 -119.04901 100 -149.00839 1000 - -NAME: tetradec-5-ynoic acid -PRECURSORMZ: 223.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24O2 -Ontology: Long-chain fatty acids -INCHIKEY: RHOQRBVFJSAQTR-UHFFFAOYSA-N -SMILES: O=C(O)CCCC#CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 310 -155.14299 60 -205.15907 60 -223.02789 920 -223.16975 1000 -224.02757 150 -224.17326 160 -225.02412 60 - -NAME: tetradec-5-ynoic acid -PRECURSORMZ: 223.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24O2 -Ontology: Long-chain fatty acids -INCHIKEY: RHOQRBVFJSAQTR-UHFFFAOYSA-N -SMILES: O=C(O)CCCC#CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01245 560 -74.98937 60 -216.96709 270 -223.02794 1000 -224.02798 60 - -NAME: tetradec-5-ynoic acid -PRECURSORMZ: 223.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C14H24O2 -Ontology: Long-chain fatty acids -INCHIKEY: RHOQRBVFJSAQTR-UHFFFAOYSA-N -SMILES: O=C(O)CCCC#CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01246 1000 -74.98937 880 -93.00003 120 -149.00848 610 -219.50281 80 -219.51088 100 -219.52016 80 -223.02782 200 - -NAME: 4-[(E)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol -PRECURSORMZ: 332.2594909667969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO2 -Ontology: Amphetamines and derivatives -INCHIKEY: RNCWKUCWPBNWOH-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1)CC(NC)C(O)CCC=CC(C)CC(C)CC -RETENTIONTIME: -CCS: 204.6159233 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.04111 280 -107.04894 60 -332.25925 1000 -333.26263 220 - -NAME: 4-[(E)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol -PRECURSORMZ: 332.2594909667969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO2 -Ontology: Amphetamines and derivatives -INCHIKEY: RNCWKUCWPBNWOH-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1)CC(NC)C(O)CCC=CC(C)CC(C)CC -RETENTIONTIME: -CCS: 204.6159233 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -106.04113 1000 -107.04448 70 -107.04888 150 -108.02038 120 -332.25949 510 -333.26291 120 - -NAME: 4-[(E)-3-hydroxy-8,10-dimethyl-2-(methylamino)dodec-6-enyl]phenol -PRECURSORMZ: 332.2594909667969 -PRECURSORTYPE: [M-H]- -FORMULA: C21H35NO2 -Ontology: Amphetamines and derivatives -INCHIKEY: RNCWKUCWPBNWOH-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1)CC(NC)C(O)CCC=CC(C)CC(C)CC -RETENTIONTIME: -CCS: 204.6159233 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -93.03328 240 -106.04115 1000 -107.04485 50 -107.04895 300 -108.02039 130 -134.05992 70 - -NAME: [(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Fatty alcohol esters -INCHIKEY: KQTYDMMVMJEHAN-GDNBJRDFSA-N -SMILES: O=C(OCC(=CCCC(O)(C=C)C)C)C(C)C1OC(C=C)(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95879 1000 -99.92446 70 -132.90453 120 -216.90894 310 - -NAME: [(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Fatty alcohol esters -INCHIKEY: KQTYDMMVMJEHAN-GDNBJRDFSA-N -SMILES: O=C(OCC(=CCCC(O)(C=C)C)C)C(C)C1OC(C=C)(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95879 1000 -99.92452 80 -132.90454 90 - -NAME: [(2Z)-6-hydroxy-2,6-dimethylocta-2,7-dienyl] 2-(5-ethenyl-5-methyloxolan-2-yl)propanoate -PRECURSORMZ: 335.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O4 -Ontology: Fatty alcohol esters -INCHIKEY: KQTYDMMVMJEHAN-GDNBJRDFSA-N -SMILES: O=C(OCC(=CCCC(O)(C=C)C)C)C(C)C1OC(C=C)(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.9588 1000 -99.92449 150 -132.9045 60 - -NAME: Spegatrine -PRECURSORMZ: 324.184326171875 -PRECURSORTYPE: [M-H]- -FORMULA: [C20H25N2O2]+ -Ontology: Macroline alkaloids -INCHIKEY: DOTYYDUNWITJSJ-SYMHJQAPSA-O -SMILES: OC=1C=CC=2NC3=C(C2C1)CC4C(CO)C5C(=CC)C[N+]4(C)C3C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -170.06009 360 -171.06798 50 -213.10274 210 -293.16586 130 -305.16592 50 -323.1763 480 -324.17972 110 -325.18411 1000 -326.18747 120 - -NAME: Spegatrine -PRECURSORMZ: 324.184326171875 -PRECURSORTYPE: [M-H]- -FORMULA: [C20H25N2O2]+ -Ontology: Macroline alkaloids -INCHIKEY: DOTYYDUNWITJSJ-SYMHJQAPSA-O -SMILES: OC=1C=CC=2NC3=C(C2C1)CC4C(CO)C5C(=CC)C[N+]4(C)C3C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -157.05228 90 -158.06041 70 -170.0602 440 -171.06883 100 -183.01132 120 -197.02699 160 -198.07918 70 -212.09489 50 -213.1028 270 -293.16602 80 -323.17645 140 -325.1843 1000 -326.18759 120 - -NAME: Spegatrine -PRECURSORMZ: 324.184326171875 -PRECURSORTYPE: [M-H]- -FORMULA: [C20H25N2O2]+ -Ontology: Macroline alkaloids -INCHIKEY: DOTYYDUNWITJSJ-SYMHJQAPSA-O -SMILES: OC=1C=CC=2NC3=C(C2C1)CC4C(CO)C5C(=CC)C[N+]4(C)C3C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -157.05228 160 -158.0605 80 -170.06015 530 -171.06818 70 -183.0112 710 -183.05566 110 -197.02698 1000 -197.07132 50 -198.03537 90 -198.07913 140 -325.18408 130 - -NAME: 1-[2-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Phenolic glycosides -INCHIKEY: CFJLERBDXYGARW-TVKJYDDYSA-N -SMILES: O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95597 50 -80.96381 140 -123.04388 60 -165.05464 1000 -166.05792 90 -202.93277 50 -325.18414 340 -326.18747 120 - -NAME: 1-[2-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Phenolic glycosides -INCHIKEY: CFJLERBDXYGARW-TVKJYDDYSA-N -SMILES: O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -78.96678 60 -79.95597 80 -80.96381 170 -110.93894 60 -121.06464 120 -123.04388 150 -165.05464 1000 -166.05792 100 -197.02692 60 -325.18411 290 -326.1875 110 - -NAME: 1-[2-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 327.1085510253906 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O8 -Ontology: Phenolic glycosides -INCHIKEY: CFJLERBDXYGARW-TVKJYDDYSA-N -SMILES: O=C(C1=C(O)C=C(OC2OC(CO)C(O)C(O)C2O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -63.96106 50 -64.95111 120 -78.96677 240 -78.98453 110 -79.05393 670 -79.95596 350 -80.96381 400 -81.0332 80 -96.95878 90 -105.03327 110 -110.93898 80 -110.95673 90 -121.06464 860 -122.06796 60 -123.04388 870 -149.02321 120 -165.05466 1000 -166.05803 100 -183.01118 530 -184.01465 50 -197.02701 790 -198.0304 100 -325.18402 60 - -NAME: zinniol -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Benzyl alcohols -INCHIKEY: DUMQPTRUYCCSEZ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC=C(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 167.2298212 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 210 -61.01032 60 -79.95598 80 -80.96381 120 -96.95876 520 -108.97741 60 -158.93794 150 -162.838 70 -265.14767 1000 -266.15109 130 - -NAME: zinniol -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Benzyl alcohols -INCHIKEY: DUMQPTRUYCCSEZ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC=C(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 167.2298212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 180 -61.01031 70 -79.95598 100 -80.96381 100 -96.95876 1000 -115.91945 50 -158.93796 100 -162.83803 50 -265.14774 340 - -NAME: zinniol -PRECURSORMZ: 265.14453125 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O4 -Ontology: Benzyl alcohols -INCHIKEY: DUMQPTRUYCCSEZ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC=C(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: 167.2298212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 120 -61.01032 60 -79.95597 130 -80.96381 60 -96.95876 1000 -115.91944 60 - -NAME: 3-[5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 573.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O12 -Ontology: Neoflavans -INCHIKEY: QYSIAYFWYFMESL-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C(O)=C(O)C(O)=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -94.97946 90 -96.95876 150 -125.02317 690 -151.00255 100 -229.05017 1000 -230.05345 120 -269.04541 290 -343.09918 50 -379.11868 70 -403.11832 50 - -NAME: 3-[5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 573.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O12 -Ontology: Neoflavans -INCHIKEY: QYSIAYFWYFMESL-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C(O)=C(O)C(O)=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -57.03316 130 -94.97945 110 -96.95876 270 -125.02316 760 -143.04897 70 -145.02832 160 -151.00252 60 -161.05969 140 -185.05998 60 -229.05016 1000 -230.05362 120 -239.07095 60 -269.04547 280 -343.09741 60 - -NAME: 3-[5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 573.1038208007812 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O12 -Ontology: Neoflavans -INCHIKEY: QYSIAYFWYFMESL-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C(O)=C(O)C(O)=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03316 620 -65.00188 140 -79.95599 130 -83.01247 120 -93.03326 100 -94.97947 220 -96.95876 690 -110.97446 60 -117.03331 200 -119.04898 230 -125.02313 570 -143.049 280 -145.02827 1000 -146.03165 70 -159.04411 80 -161.05974 500 -185.05994 100 -201.05504 100 -225.0551 120 -229.05017 280 -269.0455 100 - -NAME: (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid -PRECURSORMZ: 395.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H40O5 -Ontology: Acyclic diterpenoids -INCHIKEY: NNPPLRJHBQPBAQ-UKRBZAIKSA-N -SMILES: O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C -RETENTIONTIME: -CCS: 230.3296494 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -307.30066 610 -308.30408 130 -351.29044 1000 -352.2937 230 -395.28018 550 -396.28342 130 - -NAME: (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid -PRECURSORMZ: 395.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H40O5 -Ontology: Acyclic diterpenoids -INCHIKEY: NNPPLRJHBQPBAQ-UKRBZAIKSA-N -SMILES: O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C -RETENTIONTIME: -CCS: 230.3296494 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -73.02805 90 -155.14317 50 -213.92873 160 -213.94025 1000 -307.30087 690 -321.27972 70 -351.29019 190 - -NAME: (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid -PRECURSORMZ: 395.2802734375 -PRECURSORTYPE: [M-H]- -FORMULA: C23H40O5 -Ontology: Acyclic diterpenoids -INCHIKEY: NNPPLRJHBQPBAQ-UKRBZAIKSA-N -SMILES: O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C -RETENTIONTIME: -CCS: 230.3296494 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 119 -50.24311 220 -51.58446 260 -52.09121 260 -53.224 220 -53.49773 130 -53.85878 190 -55.30125 220 -55.50092 130 -56.69349 150 -57.21544 170 -57.82676 180 -58.89086 230 -59.02831 150 -59.13936 160 -61.94462 190 -62.86316 260 -63.84862 130 -63.98372 200 -66.02959 220 -66.42783 200 -69.24689 190 -69.2505 180 -70.71101 250 -70.90152 190 -70.96388 170 -71.17562 190 -72.83677 230 -73.63364 180 -73.76746 210 -74.58714 220 -76.1946 240 -76.38096 250 -77.39146 130 -79.61787 250 -82.51706 190 -84.07998 240 -85.236 140 -85.41697 210 -85.78663 210 -86.28517 130 -86.35107 180 -88.73648 170 -89.88276 210 -90.26141 200 -90.29054 170 -90.35635 220 -91.09758 270 -91.90503 200 -92.25592 240 -92.33689 200 -93.50034 220 -96.04734 190 -98.13748 160 -99.20033 230 -103.68907 210 -104.3567 200 -107.87265 190 -107.99568 220 -113.41137 140 -117.19781 140 -122.0004 220 -123.42348 220 -126.43171 150 -128.97708 150 -130.58386 180 -131.30524 220 -131.70059 130 -131.90472 260 -132.90154 240 -138.98126 190 -142.84512 220 -144.56709 230 -147.27289 210 -150.59653 170 -152.84845 250 -155.77269 250 -156.37521 210 -158.53253 220 -162.16776 170 -162.33043 230 -163.45938 210 -164.14699 170 -164.71762 190 -165.453 150 -176.87427 190 -184.52072 250 -184.83916 160 -185.99982 270 -187.38237 250 -189.69427 210 -202.98335 240 -206.85626 130 -218.45726 210 -218.58801 190 -218.6826 200 -219.54799 210 -219.56676 1000 -222.02632 220 -226.20273 240 -228.95256 220 -229.74747 200 -231.94534 200 -232.03172 210 -238.61166 230 -253.07156 150 -265.71561 200 -284.20505 260 -290.85306 130 -299.77802 130 -302.15085 300 -303.39084 240 -309.48447 240 -335.03595 220 -335.5528 180 -348.53433 250 -370.11563 130 -419.58414 260 -420.1716 200 -423.48346 200 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1321105957031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: Azaphilones -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 140 -310.14471 160 -328.11063 1000 -329.11414 200 -330.10739 160 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1321105957031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: Azaphilones -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01244 260 -219.00858 130 -284.04828 170 -299.0715 90 -310.14471 120 -328.11078 1000 -329.11426 190 -330.10754 180 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1321105957031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: Azaphilones -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01243 560 -206.00085 60 -219.00853 350 -238.08723 60 -266.08209 100 -284.04828 1000 -285.05173 160 -286.04523 160 -298.06375 370 -299.06854 70 -328.11078 50 - -NAME: 3-Amino-Beta-Pinene -PRECURSORMZ: 186.1054992675781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18ClN -Ontology: Bicyclic monoterpenoids -INCHIKEY: SQSDBXYJKLVZJR-UHFFFAOYSA-N -SMILES: Cl.C=C1C(N)CC2CC1C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -61.98695 80 -97.06457 60 -125.09595 1000 -126.0993 60 -140.89549 80 -141.09096 80 -141.86697 110 -172.84151 60 -185.02704 90 -185.08116 60 -186.11279 80 -187.0968 370 - -NAME: 3-Amino-Beta-Pinene -PRECURSORMZ: 186.1054992675781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18ClN -Ontology: Bicyclic monoterpenoids -INCHIKEY: SQSDBXYJKLVZJR-UHFFFAOYSA-N -SMILES: Cl.C=C1C(N)CC2CC1C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98695 130 -97.06455 140 -118.8985 60 -123.08032 70 -125.09595 1000 -126.0993 60 -128.87024 80 -140.89549 60 -141.09094 90 -141.86697 130 -172.84151 60 -185.02701 90 -187.0968 120 - -NAME: 3-Amino-Beta-Pinene -PRECURSORMZ: 186.1054992675781 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18ClN -Ontology: Bicyclic monoterpenoids -INCHIKEY: SQSDBXYJKLVZJR-UHFFFAOYSA-N -SMILES: Cl.C=C1C(N)CC2CC1C2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -57.03319 300 -59.01245 330 -61.98696 930 -69.03324 50 -71.01248 60 -71.0489 60 -79.95601 470 -83.0489 70 -95.04893 100 -96.95879 60 -97.06454 670 -118.89849 290 -120.89545 80 -121.06466 130 -122.89297 180 -123.08035 440 -125.05965 70 -125.09598 1000 -125.87191 160 -126.09934 60 -126.90381 50 -127.87273 200 -128.87029 490 -128.96611 70 -132.91656 180 -140.89549 60 -141.09093 150 -141.86696 450 -149.875 180 -151.87198 90 -154.94632 60 -156.84657 70 -157.862 150 -159.85907 90 -159.87769 170 -170.84616 50 -172.84158 100 -184.85783 80 -185.02699 170 -186.85522 80 - -NAME: Rutilantinone -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: Tetracenequinones -INCHIKEY: RWCVSDKDFSVZNF-KRYGIPSASA-N -SMILES: O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(O)CC(O)(CC)C3C(=O)OC -RETENTIONTIME: -CCS: 214.2181493 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -327.05078 130 -352.05872 80 -353.06653 190 -355.04581 210 -356.05341 1000 -357.05716 190 -409.09293 70 -410.10037 200 - -NAME: Rutilantinone -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: Tetracenequinones -INCHIKEY: RWCVSDKDFSVZNF-KRYGIPSASA-N -SMILES: O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(O)CC(O)(CC)C3C(=O)OC -RETENTIONTIME: -CCS: 214.2181493 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -213.47939 50 -269.04556 130 -293.04562 210 -294.05283 150 -295.0246 50 -297.04028 260 -321.04025 90 -323.01971 90 -324.02725 300 -327.0509 490 -328.0545 90 -352.05862 100 -353.06641 420 -354.0704 60 -355.0459 80 -356.05368 1000 -357.0571 180 -410.10052 80 - -NAME: Rutilantinone -PRECURSORMZ: 427.10345458984386 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O9 -Ontology: Tetracenequinones -INCHIKEY: RWCVSDKDFSVZNF-KRYGIPSASA-N -SMILES: O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(O)CC(O)(CC)C3C(=O)OC -RETENTIONTIME: -CCS: 214.2181493 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -240.04245 250 -241.05026 320 -268.03766 280 -269.04559 1000 -270.04892 160 -293.04556 720 -294.05136 200 -295.02472 200 -296.03119 70 -297.04041 150 -299.05618 200 -321.04016 180 -322.04639 60 -324.02753 110 -327.05106 210 -353.06659 70 - -NAME: Diallyl Sulfide -PRECURSORMZ: 113.0430450439453 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S -Ontology: Allyl sulfur compounds -INCHIKEY: UBJVUCKUDDKUJF-UHFFFAOYSA-N -SMILES: S(CC=C)CC=C -RETENTIONTIME: -CCS: 129.5537535 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01245 60 -63.96105 80 -65.03828 90 -68.99438 490 -69.03319 50 -71.01247 110 -71.04884 190 -78.95769 80 -79.956 270 -81.03323 70 -81.95177 70 -83.04889 100 -95.93318 280 -95.95093 50 -96.93259 70 -97.92902 430 -110.95676 290 -110.9745 1000 -111.04385 210 -111.92821 90 -111.95607 120 -111.96021 80 -111.97378 60 -111.97797 90 -112.93603 50 -112.95255 750 -112.97025 410 -112.97875 80 -114.05486 50 -115.03883 90 -115.07518 70 - -NAME: Diallyl Sulfide -PRECURSORMZ: 113.0430450439453 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S -Ontology: Allyl sulfur compounds -INCHIKEY: UBJVUCKUDDKUJF-UHFFFAOYSA-N -SMILES: S(CC=C)CC=C -RETENTIONTIME: -CCS: 129.5537535 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -63.96105 80 -65.03828 80 -68.99438 450 -71.01246 110 -71.04886 180 -78.95768 70 -79.956 260 -81.03322 70 -81.95177 60 -83.0489 100 -95.93317 270 -96.93256 70 -97.92901 450 -110.95678 290 -110.97449 1000 -111.04384 200 -111.92819 80 -111.95608 120 -111.96018 80 -111.97379 50 -111.97797 100 -112.95252 710 -112.97028 420 -112.97878 70 -115.03881 80 -115.0752 70 - -NAME: Diallyl Sulfide -PRECURSORMZ: 113.0430450439453 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S -Ontology: Allyl sulfur compounds -INCHIKEY: UBJVUCKUDDKUJF-UHFFFAOYSA-N -SMILES: S(CC=C)CC=C -RETENTIONTIME: -CCS: 129.5537535 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -63.96103 180 -65.0383 200 -68.99438 670 -71.01242 60 -71.04884 110 -78.95765 140 -79.95599 980 -80.96379 90 -81.03319 80 -81.9518 280 -95.93319 570 -95.95091 180 -96.93258 160 -97.92902 990 -110.95675 180 -110.9745 1000 -111.04383 60 -111.95603 70 -111.97791 90 -112.95254 500 -112.9703 410 -112.97871 60 - -NAME: Glycocholic Acid -PRECURSORMZ: 464.3017578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H43NO6 -Ontology: Glycinated bile acids and derivatives -INCHIKEY: RFDAIACWWDREDC-FRVQLJSFSA-N -SMILES: O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 208.1047896 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -74.02338 610 -464.30133 1000 -465.30511 290 - -NAME: Glycocholic Acid -PRECURSORMZ: 464.3017578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H43NO6 -Ontology: Glycinated bile acids and derivatives -INCHIKEY: RFDAIACWWDREDC-FRVQLJSFSA-N -SMILES: O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 208.1047896 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -74.02338 1000 -402.30103 70 -464.30136 180 -465.30475 50 - -NAME: Glycocholic Acid -PRECURSORMZ: 464.3017578125 -PRECURSORTYPE: [M-H]- -FORMULA: C26H43NO6 -Ontology: Glycinated bile acids and derivatives -INCHIKEY: RFDAIACWWDREDC-FRVQLJSFSA-N -SMILES: O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 208.1047896 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -74.02338 1000 - -NAME: Lupinine -PRECURSORMZ: 168.1393737792969 -PRECURSORTYPE: [M-H]- -FORMULA: C10H19NO -Ontology: Lupinine-type alkaloids -INCHIKEY: HDVAWXXJVMJBAR-VHSXEESVSA-N -SMILES: OCC1CCCN2CCCCC21 -RETENTIONTIME: -CCS: 143.6705442 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -74.98936 50 -93.00004 60 -106.91073 200 -125.09598 60 -149.00848 510 -150.00729 60 -150.98778 790 -151.00536 1000 -151.01212 100 -151.98682 60 -152.96698 60 -153.00598 50 -167.01947 80 -167.03694 220 -168.94778 120 -168.99838 140 - -NAME: Lupinine -PRECURSORMZ: 168.1393737792969 -PRECURSORTYPE: [M-H]- -FORMULA: C10H19NO -Ontology: Lupinine-type alkaloids -INCHIKEY: HDVAWXXJVMJBAR-VHSXEESVSA-N -SMILES: OCC1CCCN2CCCCC21 -RETENTIONTIME: -CCS: 143.6705442 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -74.98938 80 -76.96868 60 -93.00003 110 -106.9107 260 -149.00848 440 -150.00729 60 -150.98778 690 -151.00537 1000 -151.01207 110 -151.9868 50 -152.96696 140 -167.03705 50 -168.99838 90 - -NAME: Lupinine -PRECURSORMZ: 168.1393737792969 -PRECURSORTYPE: [M-H]- -FORMULA: C10H19NO -Ontology: Lupinine-type alkaloids -INCHIKEY: HDVAWXXJVMJBAR-VHSXEESVSA-N -SMILES: OCC1CCCN2CCCCC21 -RETENTIONTIME: -CCS: 143.6705442 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -74.98941 260 -76.9687 160 -76.98627 100 -91.02074 80 -93.00004 370 -93.01759 70 -94.97929 90 -94.99685 140 -106.91071 400 -149.0085 390 -150.00735 50 -150.98779 470 -151.0054 1000 -151.01216 110 -152.967 580 -170.97775 70 - -NAME: Cotarnine Chloride -PRECURSORMZ: 271.0616760253906 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H15ClNO4]- -Ontology: Tetrahydroisoquinolines -INCHIKEY: UONSFNPHCTWRGS-UHFFFAOYSA-M -SMILES: [Cl-].OC1C2=C(OC)C=3OCOC3C=C2CCN1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -89.02306 180 -92.92667 450 -94.92374 1000 -96.9208 230 -152.88266 70 -167.10683 80 -209.19046 230 -253.18073 230 -269.24847 210 -270.20728 380 -270.25174 50 -271.21075 60 -271.22781 70 -272.18637 70 - -NAME: Cotarnine Chloride -PRECURSORMZ: 271.0616760253906 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H15ClNO4]- -Ontology: Tetrahydroisoquinolines -INCHIKEY: UONSFNPHCTWRGS-UHFFFAOYSA-M -SMILES: [Cl-].OC1C2=C(OC)C=3OCOC3C=C2CCN1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01245 50 -89.02306 170 -92.92666 430 -94.92372 1000 -96.9208 230 -209.19041 260 -225.22183 50 -253.18073 150 -269.24881 70 -270.20746 80 - -NAME: Cotarnine Chloride -PRECURSORMZ: 271.0616760253906 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H15ClNO4]- -Ontology: Tetrahydroisoquinolines -INCHIKEY: UONSFNPHCTWRGS-UHFFFAOYSA-M -SMILES: [Cl-].OC1C2=C(OC)C=3OCOC3C=C2CCN1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 70 -89.02306 130 -92.92667 430 -94.92373 1000 -96.92081 230 -197.02708 60 - -NAME: 2,6-Dimethoxyquinone -PRECURSORMZ: 167.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O4 -Ontology: P-benzoquinones -INCHIKEY: OLBNOBQOQZRLMP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(=O)C(OC)=C1 -RETENTIONTIME: -CCS: 133.0173989 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.98937 60 -149.00845 1000 -150.00731 190 -150.98772 80 -151.00531 150 -153.01826 120 -165.03981 200 - -NAME: 2,6-Dimethoxyquinone -PRECURSORMZ: 167.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O4 -Ontology: P-benzoquinones -INCHIKEY: OLBNOBQOQZRLMP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(=O)C(OC)=C1 -RETENTIONTIME: -CCS: 133.0173989 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.9894 110 -91.02077 60 -149.00844 1000 -150.00728 200 -150.98772 80 -151.00539 160 -153.0182 80 - -NAME: 2,6-Dimethoxyquinone -PRECURSORMZ: 167.0349884033203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O4 -Ontology: P-benzoquinones -INCHIKEY: OLBNOBQOQZRLMP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC)C(=O)C(OC)=C1 -RETENTIONTIME: -CCS: 133.0173989 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -74.98939 420 -91.02073 160 -93.00002 170 -106.91071 80 -109.99966 60 -149.00844 1000 -150.00732 210 -150.98767 80 -151.00533 160 -152.96692 70 - -NAME: Glutathione -PRECURSORMZ: 306.0765380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -58.0284 70 -74.02335 290 -86.02338 100 -97.03936 60 -99.05507 200 -100.00266 60 -105.99554 50 -128.03404 870 -135.05513 60 -143.04497 1000 -144.04829 60 -146.04469 90 -153.0658 90 -160.00623 80 -167.04515 60 -169.06081 50 -175.01727 70 -179.0453 210 -210.08781 190 -254.07793 80 -272.08878 90 -307.19473 90 - -NAME: Glutathione -PRECURSORMZ: 306.0765380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -58.0284 180 -74.02334 420 -82.02843 70 -86.0234 140 -87.05502 90 -96.95874 120 -97.0394 130 -99.05506 380 -100.0027 80 -101.07066 50 -102.0547 50 -105.99548 50 -112.03904 50 -127.05001 50 -128.03403 1000 -129.03737 50 -135.05513 110 -141.06575 70 -143.04503 930 -146.04474 70 -153.06589 90 -160.00638 50 -175.0173 50 -179.0453 130 -210.08765 80 -214.96443 50 -307.19464 60 - -NAME: Glutathione -PRECURSORMZ: 306.0765380859375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -58.02841 460 -72.00768 50 -74.00558 130 -74.02334 690 -82.02841 190 -84.04407 50 -86.02335 210 -87.05502 220 -96.95875 450 -97.03937 270 -99.05507 500 -100.00262 90 -102.00056 70 -102.05473 140 -109.03942 210 -112.03904 50 -123.05508 70 -127.05005 80 -128.03403 1000 -135.0551 150 -143.04497 450 - -NAME: Sodium Tetradecyl Sulfate -PRECURSORMZ: 315.1611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H29NaO4S -Ontology: Sulfuric acid monoesters -INCHIKEY: UPUIQOIQVMNQAP-UHFFFAOYSA-M -SMILES: [Na+].O=S(=O)([O-])OCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -74.98939 100 -91.02071 1000 -92.02029 180 -92.02404 80 -93.00001 130 -93.01754 120 -224.0278 60 -283.11014 60 -313.16403 100 -314.16666 90 - -NAME: Sodium Tetradecyl Sulfate -PRECURSORMZ: 315.1611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H29NaO4S -Ontology: Sulfuric acid monoesters -INCHIKEY: UPUIQOIQVMNQAP-UHFFFAOYSA-M -SMILES: [Na+].O=S(=O)([O-])OCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -74.9894 250 -91.02071 1000 -92.02031 180 -92.02406 70 -93.00002 300 -93.01756 120 -185.00714 60 -224.02779 60 -283.11038 80 -313.16492 70 -314.16663 70 - -NAME: Sodium Tetradecyl Sulfate -PRECURSORMZ: 315.1611328125 -PRECURSORTYPE: [M-H]- -FORMULA: C14H29NaO4S -Ontology: Sulfuric acid monoesters -INCHIKEY: UPUIQOIQVMNQAP-UHFFFAOYSA-M -SMILES: [Na+].O=S(=O)([O-])OCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.96587 70 -74.9894 810 -75.96085 90 -75.98898 140 -76.98625 80 -89.04144 50 -91.02071 680 -92.02032 120 -93.00001 1000 -93.0175 80 -93.9996 180 -94.99683 100 -149.00842 50 -184.01476 50 -185.00714 270 -185.01633 60 -186.00999 70 -221.15422 50 -283.11044 50 - -NAME: Metameconine -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Phthalides -INCHIKEY: UKFAWRZYFYOXEG-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(OC)=C(OC)C=C12 -RETENTIONTIME: -CCS: 148.2877376 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 60 -121.02821 70 -178.02631 60 -193.08769 140 -194.02133 120 -195.13835 1000 - -NAME: Metameconine -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Phthalides -INCHIKEY: UKFAWRZYFYOXEG-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(OC)=C(OC)C=C12 -RETENTIONTIME: -CCS: 148.2877376 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 150 -79.95599 160 -80.96381 60 -109.06461 50 -121.02822 160 -167.14317 100 -178.02626 80 -179.10698 70 -193.08777 130 -194.02141 60 -195.13835 1000 - -NAME: Metameconine -PRECURSORMZ: 193.0506286621094 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: Phthalides -INCHIKEY: UKFAWRZYFYOXEG-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(OC)=C(OC)C=C12 -RETENTIONTIME: -CCS: 148.2877376 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01245 590 -78.95767 70 -79.95599 1000 -80.96384 220 -93.03328 180 -95.04884 60 -96.95879 150 -108.02044 130 -109.02817 60 -109.06459 150 -111.08023 130 -121.02824 480 -122.03599 80 -127.07518 100 -132.86436 50 -136.01537 120 -149.02328 110 -167.1432 130 -178.0262 60 -179.10672 260 -193.08687 80 -195.13837 430 - -NAME: Brazilein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Indanes -INCHIKEY: PGERTGWKXFAEFR-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(OCC3(O)C2C=4C=C(O)C(O)=CC4C3)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.06113 1000 -284.06439 170 - -NAME: Brazilein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Indanes -INCHIKEY: PGERTGWKXFAEFR-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(OCC3(O)C2C=4C=C(O)C(O)=CC4C3)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -109.02823 90 -145.02837 50 -173.02351 90 -174.03157 80 -240.0424 90 -265.05045 210 -283.0611 1000 -284.06433 180 - -NAME: Brazilein -PRECURSORMZ: 283.0611877441406 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: Indanes -INCHIKEY: PGERTGWKXFAEFR-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(OCC3(O)C2C=4C=C(O)C(O)=CC4C3)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -108.02036 70 -109.02823 300 -133.02824 90 -145.02835 250 -161.02335 180 -172.05208 90 -173.02353 180 -174.03154 220 -185.05997 60 -193.06522 70 -195.04446 70 -196.05222 430 -197.06065 130 -199.03928 80 -209.06021 200 -211.03954 70 -211.07587 90 -212.04732 110 -213.05519 120 -215.07066 70 -224.04729 60 -236.04756 90 -237.05542 360 -238.06064 60 -240.04243 270 -241.049 70 -264.04269 230 -265.05042 1000 -266.05399 170 -267.02979 140 -283.0611 290 - -NAME: Dehydrovariabilin -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: Pterocarpans -INCHIKEY: FLEXCYTURSFUNC-UHFFFAOYSA-N -SMILES: O1C2=CC(OC)=CC=C2C3=C1C=4C=CC(OC)=CC4OC3 -RETENTIONTIME: -CCS: 180.1843059 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95879 130 -167.03394 140 -168.03734 60 -239.0347 70 -266.02209 130 -268.03775 110 -279.16354 230 -280.16739 60 -281.24866 100 -283.0611 610 -283.1373 60 -283.26413 1000 - -NAME: Dehydrovariabilin -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: Pterocarpans -INCHIKEY: FLEXCYTURSFUNC-UHFFFAOYSA-N -SMILES: O1C2=CC(OC)=CC=C2C3=C1C=4C=CC(OC)=CC4OC3 -RETENTIONTIME: -CCS: 180.1843059 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -96.95879 830 -108.02041 140 -123.0439 160 -167.03392 240 -168.03732 90 -173.02332 60 -211.03951 90 -238.06323 50 -239.03473 200 -240.04259 190 -265.05069 170 -266.02203 390 -267.02609 70 -268.03778 280 -279.16351 250 -280.16763 60 -281.24866 80 -283.06107 970 -283.13721 150 -283.26419 1000 - -NAME: Dehydrovariabilin -PRECURSORMZ: 281.0819396972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O4 -Ontology: Pterocarpans -INCHIKEY: FLEXCYTURSFUNC-UHFFFAOYSA-N -SMILES: O1C2=CC(OC)=CC=C2C3=C1C=4C=CC(OC)=CC4OC3 -RETENTIONTIME: -CCS: 180.1843059 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -79.95601 70 -96.95878 1000 -98.95464 70 -108.02042 370 -109.02375 80 -123.04394 100 -195.04437 110 -196.05246 110 -197.02702 70 -211.03946 220 -223.0396 60 -224.04764 60 -237.05536 70 -239.03471 70 -240.04262 110 -265.05069 220 -266.02209 240 -267.02798 50 -268.0379 60 -283.06113 70 - -NAME: Cystine -PRECURSORMZ: 239.01657104492193 -PRECURSORTYPE: [M-H]- -FORMULA: C6H12N2O4S2 -Ontology: Cysteine and derivatives -INCHIKEY: LEVWYRKDKASIDU-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CSSCC(N)C(=O)O -RETENTIONTIME: -CCS: 147.0547545 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.02073 110 -223.02779 1000 -224.0276 160 -225.02409 60 - -NAME: Cystine -PRECURSORMZ: 239.0165710449219 -PRECURSORTYPE: [M-H]- -FORMULA: C6H12N2O4S2 -Ontology: Cysteine and derivatives -INCHIKEY: LEVWYRKDKASIDU-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CSSCC(N)C(=O)O -RETENTIONTIME: -CCS: 147.0547545 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -74.9894 60 -91.02074 150 -223.02779 1000 -224.02762 160 -225.02412 60 - -NAME: Cystine -PRECURSORMZ: 239.0165710449219 -PRECURSORTYPE: [M-H]- -FORMULA: C6H12N2O4S2 -Ontology: Cysteine and derivatives -INCHIKEY: LEVWYRKDKASIDU-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CSSCC(N)C(=O)O -RETENTIONTIME: -CCS: 147.0547545 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -74.98941 930 -91.02073 330 -93.00003 350 -149.00844 450 -206.99655 190 -223.02783 1000 -224.02763 160 -225.02409 60 - -NAME: Bisanhydrorutilantinone -PRECURSORMZ: 391.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O7 -Ontology: Tetracenequinones -INCHIKEY: DIAOGWYBBJCPAD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C2C=C3C(=O)C=4C(O)=CC=C(O)C4C(=O)C3=C(O)C2=CC=C1CC -RETENTIONTIME: -CCS: 208.1295055 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.08224 1000 -392.08591 250 - -NAME: Bisanhydrorutilantinone -PRECURSORMZ: 391.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O7 -Ontology: Tetracenequinones -INCHIKEY: DIAOGWYBBJCPAD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C2C=C3C(=O)C=4C(O)=CC=C(O)C4C(=O)C3=C(O)C2=CC=C1CC -RETENTIONTIME: -CCS: 208.1295055 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -304.03766 110 -331.061 620 -332.06744 280 -333.07507 70 -336.02759 120 -363.08731 100 -391.08237 1000 -392.08588 240 - -NAME: Bisanhydrorutilantinone -PRECURSORMZ: 391.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C22H16O7 -Ontology: Tetracenequinones -INCHIKEY: DIAOGWYBBJCPAD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C2C=C3C(=O)C=4C(O)=CC=C(O)C4C(=O)C3=C(O)C2=CC=C1CC -RETENTIONTIME: -CCS: 208.1295055 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -303.06628 220 -304.03787 190 -304.06998 70 -331.06119 1000 -332.0657 270 -336.02762 210 -361.03525 60 - -NAME: Punctaporonin B -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: -INCHIKEY: FCUGGFFHQXNXJN-UCWKZMIHSA-N -SMILES: OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C -RETENTIONTIME: -CCS: 164.4180541 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -57.03319 130 -83.0489 60 -85.06454 110 -97.06456 60 -123.08034 110 -135.08038 150 -137.09604 60 -141.09094 150 -163.11186 120 -165.09119 140 -191.14339 50 -197.13284 320 -203.1434 370 -204.1468 50 -215.14345 1000 -216.14687 160 -221.15413 50 -233.15425 190 - -NAME: Punctaporonin B -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: -INCHIKEY: FCUGGFFHQXNXJN-UCWKZMIHSA-N -SMILES: OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C -RETENTIONTIME: -CCS: 164.4180541 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -57.03319 300 -69.0332 60 -83.04892 130 -85.06454 270 -95.04891 130 -97.06454 180 -98.03596 90 -109.06463 70 -111.08025 70 -123.08031 260 -135.0804 260 -137.09608 150 -139.0753 60 -141.09096 200 -145.10124 60 -151.11174 110 -159.08052 120 -163.11182 200 -165.09111 110 -175.11192 50 -185.13274 130 -187.11208 60 -191.14333 80 -197.13284 410 -198.13618 60 -200.12009 60 -203.14346 530 -204.14688 70 -213.12785 60 -215.14352 1000 -216.14709 150 -233.15424 70 - -NAME: Punctaporonin B -PRECURSORMZ: 251.16525268554693 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O3 -Ontology: -INCHIKEY: FCUGGFFHQXNXJN-UCWKZMIHSA-N -SMILES: OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C -RETENTIONTIME: -CCS: 164.4180541 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -55.01757 70 -57.03319 1000 -69.03324 290 -79.05398 130 -79.95599 190 -80.0254 70 -81.03323 70 -83.0489 370 -85.06451 940 -91.05401 90 -93.06963 70 -95.04891 530 -96.95879 120 -97.06456 690 -98.03598 450 -105.06966 100 -107.04893 250 -109.06457 180 -111.08018 100 -117.06977 360 -120.05683 190 -121.06461 60 -123.08037 520 -129.06975 140 -133.10107 70 -135.08038 310 -137.09607 370 -141.09093 80 -145.10115 170 -147.08028 80 -151.11183 270 -159.08052 190 -163.11191 170 -173.09627 130 -175.11197 80 -185.09616 80 -185.13284 220 -187.11208 140 -197.13281 210 -199.11212 120 -203.14351 400 -213.12836 60 -215.14368 400 -219.56287 70 - -NAME: Canavanine -PRECURSORMZ: 175.0836639404297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12N4O3 -Ontology: L-alpha-amino acids -INCHIKEY: FSBIGDSBMBYOPN-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCONC(=N)N -RETENTIONTIME: -CCS: 135.0414103 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -58.03966 60 -61.98696 70 -67.02877 70 -74.03459 490 -98.0234 80 -99.00742 110 -118.04971 1000 -133.06062 110 - -NAME: Canavanine -PRECURSORMZ: 175.0836639404297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12N4O3 -Ontology: L-alpha-amino acids -INCHIKEY: FSBIGDSBMBYOPN-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCONC(=N)N -RETENTIONTIME: -CCS: 135.0414103 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -58.03965 80 -61.98696 110 -67.02877 100 -74.03459 530 -98.02341 180 -99.00745 130 -118.04972 1000 -133.06064 80 - -NAME: Canavanine -PRECURSORMZ: 175.0836639404297 -PRECURSORTYPE: [M-H]- -FORMULA: C5H12N4O3 -Ontology: L-alpha-amino acids -INCHIKEY: FSBIGDSBMBYOPN-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCONC(=N)N -RETENTIONTIME: -CCS: 135.0414103 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.01753 130 -56.024 120 -58.03965 170 -61.98695 340 -67.02877 220 -72.00771 130 -72.04408 110 -74.03461 600 -75.01862 60 -98.02342 510 -99.00741 290 -100.03911 60 -118.04967 1000 -143.89783 100 -144.89661 110 -145.89795 50 -146.89738 120 - -NAME: Shikimic Acid -PRECURSORMZ: 173.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C7H10O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N -SMILES: O=C(O)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 132.4589604 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -73.02814 640 -81.03324 60 -83.04889 250 -85.02815 110 -93.03326 1000 -94.03661 60 -99.00745 170 -99.04381 200 -111.04385 510 -129.01816 70 -137.02324 420 -143.03387 70 -155.03392 140 -173.04456 180 - -NAME: Shikimic Acid -PRECURSORMZ: 173.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C7H10O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N -SMILES: O=C(O)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 132.4589604 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -71.01247 70 -73.02814 560 -81.03323 80 -83.04888 270 -85.02815 90 -93.03326 1000 -94.03661 60 -99.00745 100 -99.04382 140 -111.04385 260 -137.02324 260 - -NAME: Shikimic Acid -PRECURSORMZ: 173.0455474853516 -PRECURSORTYPE: [M-H]- -FORMULA: C7H10O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N -SMILES: O=C(O)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: 132.4589604 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.0383 60 -71.01247 100 -73.02814 260 -81.03323 80 -83.04889 170 -93.03328 1000 -94.03662 60 -137.02322 50 - -NAME: 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-Yl)-6-Oxo--10,10-Dimethylbicyclo[7: 2: 0]Undecane -PRECURSORMZ: 303.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: HIFLEGNWVFLGLY-UHFFFAOYSA-N -SMILES: O=C1OC(=O)C(C1)C2C(=O)CCC3C(C(=C)CC2)CC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.03325 50 -59.01252 100 -69.03323 80 -79.956 60 -83.04889 110 -97.06458 100 -97.99963 310 -99.0075 120 -109.06464 70 -135.08043 70 -189.12764 60 -215.14372 70 -217.15924 180 -231.17516 80 -241.15932 80 -243.13869 50 -243.17516 690 -257.19101 300 -258.19437 190 -259.13422 80 -259.17017 280 -261.15021 160 -261.18604 740 -268.94324 60 -283.99506 90 -284.97452 900 -285.11337 50 -285.97479 210 -286.97202 100 -287.16553 70 -301.18124 130 -302.18411 80 -303.12592 50 -303.16064 260 -303.20023 90 -304.96432 100 -305.14212 140 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-257.19101 150 -258.19449 90 -259.13376 50 -259.17023 190 -261.15002 80 -261.18597 640 -268.94333 370 -269.94281 70 -270.92249 130 -283.99548 80 -284.97455 1000 -284.99136 60 -285.97464 210 -286.97183 120 -287.16547 50 -303.16037 100 -303.19977 60 -304.96439 60 -305.17596 450 - -NAME: 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-Yl)-6-Oxo--10,10-Dimethylbicyclo[7: 2: 0]Undecane -PRECURSORMZ: 303.1601867675781 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: HIFLEGNWVFLGLY-UHFFFAOYSA-N -SMILES: O=C1OC(=O)C(C1)C2C(=O)CCC3C(C(=C)CC2)CC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.0332 170 -59.01248 190 -69.03323 160 -71.01246 120 -71.0489 70 -72.99174 60 -73.02814 80 -78.95772 80 -79.05396 60 -79.95602 270 -81.03324 100 -83.0489 200 -93.03318 60 -95.04891 110 -97.06455 160 -97.99963 260 -99.00742 60 -107.04896 190 -109.06463 90 -121.06464 110 -123.08033 60 -133.06471 110 -135.08047 90 -147.08052 110 -161.09621 50 -175.11188 60 -187.11205 60 -210.95509 160 -214.91354 60 -243.17523 210 -261.18591 80 -266.96408 160 -267.96396 60 -268.94327 1000 -269.9433 210 -270.92249 180 -270.94037 110 -284.97437 160 -285.90967 50 - -NAME: Glutamine (L) -PRECURSORMZ: 145.0618591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10N2O3 -Ontology: L-alpha-amino acids -INCHIKEY: ZDXPYRJPNDTMRX-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCC(=N)O -RETENTIONTIME: -CCS: 126.3474033 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98697 1000 -74.02337 70 -83.04887 70 -84.04411 130 -89.02306 210 -99.0802 60 -101.05949 80 -101.07074 90 -109.0395 130 -125.03442 70 -127.05009 480 -128.03412 260 -143.10658 460 -144.10994 130 -145.06073 510 -146.02359 50 - -NAME: Glutamine (L) -PRECURSORMZ: 145.0618591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10N2O3 -Ontology: L-alpha-amino acids -INCHIKEY: ZDXPYRJPNDTMRX-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCC(=N)O -RETENTIONTIME: -CCS: 126.3474033 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -61.98697 1000 -74.02337 90 -83.04892 50 -84.04412 150 -89.02305 200 -99.08024 50 -101.0595 60 -101.07074 70 -109.03949 80 -127.05009 300 -128.0341 150 -143.1066 170 -145.06076 170 - -NAME: Glutamine (L) -PRECURSORMZ: 145.0618591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10N2O3 -Ontology: L-alpha-amino acids -INCHIKEY: ZDXPYRJPNDTMRX-VKHMYHEASA-N -SMILES: O=C(O)C(N)CCC(=N)O -RETENTIONTIME: -CCS: 126.3474033 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -58.02841 70 -61.98697 1000 -74.02337 90 -84.04411 100 -89.02309 100 -127.0501 90 - -NAME: Strophanthidinic Acid Lactone Acetate -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Cardenolides and derivatives -INCHIKEY: RPIVIODUUUOQDD-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC34OC(=O)C56CCC(OC(=O)C)CC6(O)CCC4C5CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -61.98697 230 -89.04147 140 -283.26419 110 -341.21213 60 -355.03473 50 -359.22284 50 -383.18643 100 -385.20181 140 -441.2525 110 -442.25589 50 -445.22293 910 - -NAME: Strophanthidinic Acid Lactone Acetate -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Cardenolides and derivatives -INCHIKEY: RPIVIODUUUOQDD-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC34OC(=O)C56CCC(OC(=O)C)CC6(O)CCC4C5CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01245 1000 -61.98697 210 -89.04145 120 -96.95879 100 -283.26428 60 -445.22247 80 - -NAME: Strophanthidinic Acid Lactone Acetate -PRECURSORMZ: 443.20751953125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O7 -Ontology: Cardenolides and derivatives -INCHIKEY: RPIVIODUUUOQDD-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC34OC(=O)C56CCC(OC(=O)C)CC6(O)CCC4C5CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01246 1000 -61.98697 220 -89.04146 70 -96.95879 110 - -NAME: Difucol Hexamethyl Ether -PRECURSORMZ: 333.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O6 -Ontology: Biphenyls and derivatives -INCHIKEY: PKTVMNKLPFVXBH-UHFFFAOYSA-N -SMILES: O(C1=CC(OC)=C(C(OC)=C1)C2=C(OC)C=C(OC)C=C2OC)C -RETENTIONTIME: -CCS: 194.5650216 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01245 220 -61.98697 640 -79.95597 160 -80.96375 100 -83.04888 110 -89.02305 750 -96.9588 680 -121.02824 160 -157.1223 110 -214.65764 50 -214.66109 50 -227.20126 310 -249.14983 140 -253.14415 80 -253.21707 100 -268.09573 340 -268.59766 110 -332.17377 1000 -332.67551 430 -333.10016 280 -333.17395 150 -334.16663 80 -335.16827 60 -335.18924 80 -335.22574 270 - -NAME: Difucol Hexamethyl Ether -PRECURSORMZ: 333.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O6 -Ontology: Biphenyls and derivatives -INCHIKEY: PKTVMNKLPFVXBH-UHFFFAOYSA-N -SMILES: O(C1=CC(OC)=C(C(OC)=C1)C2=C(OC)C=C(OC)C=C2OC)C -RETENTIONTIME: -CCS: 194.5650216 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01245 210 -61.98697 670 -79.95599 390 -80.96385 80 -83.0489 110 -89.02305 700 -96.95877 1000 -121.02821 130 -157.12238 80 -184.00102 100 -214.64656 60 -214.65707 130 -227.20137 260 -249.1497 80 -261.08777 70 -268.09573 950 -268.59741 280 -269.09662 70 -275.10376 60 -332.1741 150 -335.22565 90 - -NAME: Difucol Hexamethyl Ether -PRECURSORMZ: 333.1343688964844 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O6 -Ontology: Biphenyls and derivatives -INCHIKEY: PKTVMNKLPFVXBH-UHFFFAOYSA-N -SMILES: O(C1=CC(OC)=C(C(OC)=C1)C2=C(OC)C=C(OC)C=C2OC)C -RETENTIONTIME: -CCS: 194.5650216 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 190 -61.98697 580 -79.95599 920 -80.96381 80 -89.02306 380 -96.95878 1000 -197.00891 140 -204.01683 500 -204.51846 90 -268.09576 60 - -NAME: Lunarine -PRECURSORMZ: 436.2241821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H31N3O4 -Ontology: Macrolactams -INCHIKEY: YIWJEBPTHXRHQF-LLMLIWGDSA-N -SMILES: O=C1CCC23C=CC(O)=NCCCCNCCCN=C(O)C=CC=4C=CC(OC2C1)=C3C4 -RETENTIONTIME: -CCS: 201.7281904 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -69.0332 190 -239.10744 90 -354.18219 130 -366.18195 400 -367.18457 80 -393.2179 110 -410.2084 90 -436.22391 1000 -437.22726 260 - -NAME: Lunarine -PRECURSORMZ: 436.2241821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H31N3O4 -Ontology: Macrolactams -INCHIKEY: YIWJEBPTHXRHQF-LLMLIWGDSA-N -SMILES: O=C1CCC23C=CC(O)=NCCCCNCCCN=C(O)C=CC=4C=CC(OC2C1)=C3C4 -RETENTIONTIME: -CCS: 201.7281904 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -69.0332 1000 -107.04893 110 -119.049 230 -157.06474 120 -211.07585 100 -213.09158 150 -219.08104 140 -221.09669 80 -223.07602 100 -237.09178 70 -239.10751 330 -265.08698 200 -311.17651 80 -354.18234 190 -365.18655 50 -366.18204 550 -367.18408 80 -367.20615 120 -393.21823 220 -394.21591 110 -410.20859 350 -411.21161 90 -436.22406 520 -437.22714 140 - -NAME: Lunarine -PRECURSORMZ: 436.2241821289062 -PRECURSORTYPE: [M-H]- -FORMULA: C25H31N3O4 -Ontology: Macrolactams -INCHIKEY: YIWJEBPTHXRHQF-LLMLIWGDSA-N -SMILES: O=C1CCC23C=CC(O)=NCCCCNCCCN=C(O)C=CC=4C=CC(OC2C1)=C3C4 -RETENTIONTIME: -CCS: 201.7281904 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -69.0332 1000 -93.03328 90 -107.04893 120 -119.04897 530 -133.0647 80 -141.06973 60 -143.04912 60 -157.06488 190 -169.06488 60 -171.08064 180 -183.08076 50 -185.0965 60 -195.08086 200 -210.06804 80 -211.07591 250 -213.09151 220 -219.08107 100 -221.09674 70 -223.07605 120 -237.09171 100 -239.10739 80 - -NAME: Podototarin -PRECURSORMZ: 569.4364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C40H58O2 -Ontology: Diterpenoids -INCHIKEY: RFUVOURUUJLQSB-QFFMKFBWSA-N -SMILES: OC1=C(C=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C=4C=C5C(=C(C4O)C(C)C)CCC6C5(C)CCCC6(C)C -RETENTIONTIME: -CCS: 268.0911493 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -569.43658 1000 -570.43964 400 -571.44293 50 - -NAME: Podototarin -PRECURSORMZ: 569.4364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C40H58O2 -Ontology: Diterpenoids -INCHIKEY: RFUVOURUUJLQSB-QFFMKFBWSA-N -SMILES: OC1=C(C=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C=4C=C5C(=C(C4O)C(C)C)CCC6C5(C)CCCC6(C)C -RETENTIONTIME: -CCS: 268.0911493 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -569.43658 1000 -570.43958 400 -571.44257 60 - -NAME: Podototarin -PRECURSORMZ: 569.4364013671875 -PRECURSORTYPE: [M-H]- -FORMULA: C40H58O2 -Ontology: Diterpenoids -INCHIKEY: RFUVOURUUJLQSB-QFFMKFBWSA-N -SMILES: OC1=C(C=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C=4C=C5C(=C(C4O)C(C)C)CCC6C5(C)CCCC6(C)C -RETENTIONTIME: -CCS: 268.0911493 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -219.74234 70 -219.75571 160 -455.29535 190 -483.32657 300 -497.34241 760 -498.34677 240 -511.35782 380 -553.4054 150 -569.4361 1000 -570.43927 330 - -NAME: Bovinocidin (3-Nitropropionic Acid) -PRECURSORMZ: 118.01457977294919 -PRECURSORTYPE: [M-H]- -FORMULA: C3H5NO4 -Ontology: C-nitro compounds -INCHIKEY: WBLZUCOIBUDNBV-UHFFFAOYSA-N -SMILES: O=C(O)CCN(=O)=O -RETENTIONTIME: -CCS: 122.8936581 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -60.99175 80 -61.98698 260 -66.00839 70 -73.02814 1000 -99.00746 70 -116.92729 50 -117.01825 180 -118.01341 510 - -NAME: Bovinocidin (3-Nitropropionic Acid) -PRECURSORMZ: 118.01457977294919 -PRECURSORTYPE: [M-H]- -FORMULA: C3H5NO4 -Ontology: C-nitro compounds -INCHIKEY: WBLZUCOIBUDNBV-UHFFFAOYSA-N -SMILES: O=C(O)CCN(=O)=O -RETENTIONTIME: -CCS: 122.8936581 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 67 -50.18327 620 -50.84807 620 -51.58798 870 -52.0502 730 -52.28481 710 -52.41234 890 -52.47579 870 -54.57403 810 -54.61426 780 -55.75221 800 -56.46549 640 -58.43044 770 -58.78335 730 -58.91814 750 -59.27174 660 -59.3873 760 -61.51409 820 -62.00889 890 -64.63773 760 -65.49396 710 -65.6237 690 -65.63146 670 -65.97186 650 -66.25672 760 -67.07308 270 -67.9484 920 -69.25645 690 -69.91801 260 -70.83015 720 -71.17387 770 -71.32313 1000 -72.01067 650 -72.38616 700 -74.10369 890 -74.97569 730 -76.31067 920 -79.22446 950 -79.45345 700 -79.52951 820 -80.71819 260 -81.26846 830 -83.20522 800 -83.70972 830 -86.39115 760 -90.37779 820 -91.85404 700 -95.40397 770 -96.45504 820 -97.36417 240 -99.68202 740 -100.25205 950 -102.2362 860 -102.51959 800 -102.71314 750 -104.03805 310 -106.11307 920 -106.7205 940 -110.1251 790 -111.47917 840 -116.81772 990 -119.57447 660 -121.85513 260 -127.00061 240 -132.7074 870 -134.64151 640 -134.85162 910 -139.284 700 - -NAME: Bovinocidin (3-Nitropropionic Acid) -PRECURSORMZ: 118.01457977294919 -PRECURSORTYPE: [M-H]- -FORMULA: C3H5NO4 -Ontology: C-nitro compounds -INCHIKEY: WBLZUCOIBUDNBV-UHFFFAOYSA-N -SMILES: O=C(O)CCN(=O)=O -RETENTIONTIME: -CCS: 122.8936581 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 69 -50.05329 740 -50.0988 840 -50.2298 1000 -50.84358 630 -51.11207 730 -51.62421 650 -51.93221 650 -52.31996 640 -52.6286 850 -53.1545 710 -53.44177 890 -53.6386 240 -54.01407 740 -54.458 860 -56.24333 790 -56.2762 780 -57.18442 780 -57.28185 700 -57.36877 840 -57.66161 650 -58.63501 580 -59.84523 630 -62.36303 760 -62.70945 860 -62.78473 760 -62.9426 760 -65.96098 690 -66.07001 250 -66.25554 660 -67.34998 770 -67.64349 770 -68.10595 620 -72.81461 300 -73.80669 700 -75.62614 1000 -77.09116 640 -78.86633 830 -79.68094 770 -80.549 700 -80.92484 710 -82.15672 270 -83.3672 790 -83.75151 650 -84.89085 770 -84.97326 660 -86.71461 740 -87.49759 860 -88.5161 660 -89.80415 770 -90.15453 880 -90.33001 920 -93.36457 870 -93.48902 230 -94.04195 770 -96.41539 640 -101.56008 230 -101.62916 270 -106.68925 780 -107.0313 280 -109.72726 870 -110.49114 860 -118.69971 720 -119.06078 770 -120.6087 720 -121.13612 250 -125.80186 750 -127.28461 270 -132.49266 720 -132.81854 880 - -NAME: Salinomycin, Sodium -PRECURSORMZ: 771.4664306640625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H69NaO11 -Ontology: Diterpene glycosides -INCHIKEY: YPZYGIQXBGHDBH-WKWCOTLASA-M -SMILES: [Na+].O=C([O-])C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98697 200 -87.04381 830 -89.02306 90 -89.04148 90 -97.06458 240 -99.08022 380 -139.11169 160 -149.09612 170 -175.07318 100 -219.13625 70 -241.14418 1000 -242.14757 210 -263.1261 90 -321.207 80 -325.18411 200 -341.23337 80 - -NAME: Salinomycin, Sodium -PRECURSORMZ: 771.4664306640625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H69NaO11 -Ontology: Diterpene glycosides -INCHIKEY: YPZYGIQXBGHDBH-WKWCOTLASA-M -SMILES: [Na+].O=C([O-])C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98698 170 -87.04381 1000 -89.04147 110 -97.06459 320 -99.08023 380 -139.11169 190 -149.09613 110 -175.07324 160 -241.14429 160 -325.18423 160 - -NAME: Salinomycin, Sodium -PRECURSORMZ: 771.4664306640625 -PRECURSORTYPE: [M-H]- -FORMULA: C42H69NaO11 -Ontology: Diterpene glycosides -INCHIKEY: YPZYGIQXBGHDBH-WKWCOTLASA-M -SMILES: [Na+].O=C([O-])C(CC)C1OC(C(C)CC1)C(C)C(O)C(C(=O)C(CC)C2OC3(OC4(OC(C)(CC4)C5OC(C)C(O)(CC)CC5)C(O)C=C3)C(C)CC2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -55.01756 250 -61.987 490 -83.0489 70 -87.04382 1000 -89.04144 100 -96.95885 110 -97.06459 540 -99.0802 590 -139.11166 210 -175.07312 160 -183.01106 230 -197.02682 170 -219.54765 90 -268.94339 100 - -NAME: Benzyl Isothiocyanate -PRECURSORMZ: 148.02264404296878 -PRECURSORTYPE: [M-H]- -FORMULA: C8H7NS -Ontology: Benzene and substituted derivatives -INCHIKEY: MDKCFLQDBWCQCV-UHFFFAOYSA-N -SMILES: S=C=NCC=1C=CC=CC1 -RETENTIONTIME: -CCS: 129.621367 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -57.97429 130 -116.04931 90 -147.01369 80 -148.02153 1000 -149.00844 590 -149.02483 90 - -NAME: Benzyl Isothiocyanate -PRECURSORMZ: 148.02264404296878 -PRECURSORTYPE: [M-H]- -FORMULA: C8H7NS -Ontology: Benzene and substituted derivatives -INCHIKEY: MDKCFLQDBWCQCV-UHFFFAOYSA-N -SMILES: S=C=NCC=1C=CC=CC1 -RETENTIONTIME: -CCS: 129.621367 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.97429 430 -74.98938 70 -93.00002 90 -102.03362 60 -116.0493 200 -147.01367 130 -148.02151 1000 -149.0085 790 -149.02484 90 - -NAME: Benzyl Isothiocyanate -PRECURSORMZ: 148.02264404296878 -PRECURSORTYPE: [M-H]- -FORMULA: C8H7NS -Ontology: Benzene and substituted derivatives -INCHIKEY: MDKCFLQDBWCQCV-UHFFFAOYSA-N -SMILES: S=C=NCC=1C=CC=CC1 -RETENTIONTIME: -CCS: 129.621367 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.97429 1000 -74.9894 250 -79.95598 60 -93.00004 380 -102.03368 80 -116.04931 260 -147.01369 140 -148.02156 270 -149.00847 430 - -NAME: Pantethine -PRECURSORMZ: 553.2371215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H42N4O8S2 -Ontology: Beta amino acids and derivatives -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: 210.1515637 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -128.01634 360 -130.032 120 -145.043 80 -146.08113 1000 -147.05862 70 -147.08443 50 -217.11894 290 -275.10715 500 -276.11029 50 -277.12259 460 -278.12598 50 - -NAME: Pantethine -PRECURSORMZ: 553.2371215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H42N4O8S2 -Ontology: Beta amino acids and derivatives -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: 210.1515637 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -70.02845 70 -71.04885 110 -128.01631 290 -130.03195 60 -146.08109 1000 -147.08438 50 -217.11888 130 - -NAME: Pantethine -PRECURSORMZ: 553.2371215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C22H42N4O8S2 -Ontology: Beta amino acids and derivatives -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: 210.1515637 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -58.02844 90 -70.02845 260 -71.04886 910 -74.00561 150 -82.02848 120 -87.05503 100 -99.04385 310 -110.00571 70 -116.07049 90 -128.01633 270 -146.08113 1000 -147.08447 50 - -NAME: Cryptotanshinone -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: GVKKJJOMQCNPGB-JTQLQIEISA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C13)CCCC4(C)C -RETENTIONTIME: -CCS: 180.4051831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -96.95879 150 -253.12332 140 -293.1792 210 -294.18274 70 -295.09775 120 -295.13431 160 -297.04712 70 -297.11349 120 -297.15234 1000 - -NAME: Cryptotanshinone -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: GVKKJJOMQCNPGB-JTQLQIEISA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C13)CCCC4(C)C -RETENTIONTIME: -CCS: 180.4051831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -96.95877 470 -149.00848 90 -183.01132 180 -253.12315 150 -264.98441 60 -267.1026 70 -269.15451 100 -293.17917 110 -295.09744 70 -295.13434 150 -297.11343 100 -297.15216 1000 - -NAME: Cryptotanshinone -PRECURSORMZ: 295.1339721679688 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: GVKKJJOMQCNPGB-JTQLQIEISA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C13)CCCC4(C)C -RETENTIONTIME: -CCS: 180.4051831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -79.95596 90 -96.95878 790 -98.95462 50 -149.00844 180 -183.01131 1000 -184.01918 80 -197.02711 280 -223.076 50 -237.09189 90 -253.12334 80 -269.15475 130 -279.10257 80 -297.15271 140 - -NAME: Carnosine -PRECURSORMZ: 225.09930419921878 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14N4O3 -Ontology: Hybrid peptides -INCHIKEY: CQOVPNPJLQNMDC-ZETCQYMHSA-N -SMILES: O=C(O)C(N=C(O)CCN)CC1=CN=CN1 -RETENTIONTIME: -CCS: 149.8669213 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 60 -143.10666 50 -208.97575 360 -209.9753 50 -223.02783 890 -224.02771 1000 -225.00708 710 -225.0248 560 -226.00729 110 -226.02554 60 -227.00381 60 -227.20117 530 - -NAME: Carnosine -PRECURSORMZ: 225.09930419921878 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14N4O3 -Ontology: Hybrid peptides -INCHIKEY: CQOVPNPJLQNMDC-ZETCQYMHSA-N -SMILES: O=C(O)C(N=C(O)CCN)CC1=CN=CN1 -RETENTIONTIME: -CCS: 149.8669213 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01245 80 -74.9894 250 -93.00002 230 -110.07103 50 -143.10666 60 -149.00844 150 -152.96626 50 -206.9964 70 -207.99593 50 -208.97575 930 -209.97525 140 -210.97226 60 -223.02785 840 -224.02765 1000 -225.0069 430 -225.02467 570 -226.00703 70 -226.02414 60 -227.20123 270 - -NAME: Carnosine -PRECURSORMZ: 225.09930419921878 -PRECURSORTYPE: [M-H]- -FORMULA: C9H14N4O3 -Ontology: Hybrid peptides -INCHIKEY: CQOVPNPJLQNMDC-ZETCQYMHSA-N -SMILES: O=C(O)C(N=C(O)CCN)CC1=CN=CN1 -RETENTIONTIME: -CCS: 149.8669213 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01246 80 -59.9659 110 -74.9894 1000 -75.96084 70 -75.98898 130 -76.96867 50 -76.98626 80 -93.00002 900 -93.99956 130 -94.99683 80 -110.07109 60 -149.00842 680 -150.00732 220 -150.98767 200 -151.00536 180 -152.96674 180 -206.99651 130 -207.99603 110 -208.9758 980 -208.99216 70 -209.9752 140 -210.95534 60 -210.97202 60 -223.0278 160 -224.02759 210 -225.0242 140 - -NAME: N-Methylbenzylamine Hydrochloride -PRECURSORMZ: 156.0585479736328 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12ClN -Ontology: Phenylmethylamines -INCHIKEY: CBSOFSBFHDQRLV-UHFFFAOYSA-N -SMILES: Cl.C=1C=CC(=CC1)CNC -RETENTIONTIME: -CCS: 124.7379203 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98695 130 -94.92373 200 -96.92082 140 -96.95875 1000 -154.86804 140 -155.86455 50 -155.9101 80 -157.1223 70 -157.90712 50 - -NAME: N-Methylbenzylamine Hydrochloride -PRECURSORMZ: 156.0585479736328 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12ClN -Ontology: Phenylmethylamines -INCHIKEY: CBSOFSBFHDQRLV-UHFFFAOYSA-N -SMILES: Cl.C=1C=CC(=CC1)CNC -RETENTIONTIME: -CCS: 124.7379203 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -61.98695 200 -94.92373 150 -96.92083 100 -96.95874 1000 -154.86806 110 - -NAME: N-Methylbenzylamine Hydrochloride -PRECURSORMZ: 156.0585479736328 -PRECURSORTYPE: [M-H]- -FORMULA: C8H12ClN -Ontology: Phenylmethylamines -INCHIKEY: CBSOFSBFHDQRLV-UHFFFAOYSA-N -SMILES: Cl.C=1C=CC(=CC1)CNC -RETENTIONTIME: -CCS: 124.7379203 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98696 240 -94.92374 70 -96.95875 1000 - -NAME: Lobeline Hydrochloride -PRECURSORMZ: 336.1968994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO2 -Ontology: Alkyl-phenylketones -INCHIKEY: MXYUKLILVYORSK-HBMCJLEFSA-N -SMILES: O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 192.4781696 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 90 -96.95876 320 -119.04898 930 -120.05231 70 -162.84146 340 -163.8392 140 -164.83815 140 -167.10669 60 -227.20122 70 -255.2327 480 -335.22571 80 -337.18417 260 -337.2056 1000 -338.20895 110 - -NAME: Lobeline Hydrochloride -PRECURSORMZ: 336.1968994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO2 -Ontology: Alkyl-phenylketones -INCHIKEY: MXYUKLILVYORSK-HBMCJLEFSA-N -SMILES: O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 192.4781696 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01244 110 -61.98694 50 -79.95597 80 -96.95876 1000 -119.04898 810 -120.05232 60 -162.84146 330 -163.83923 150 -164.83818 130 -167.10664 70 -227.20125 60 -255.23268 350 -337.18399 260 -337.20535 590 -338.20865 70 - -NAME: Lobeline Hydrochloride -PRECURSORMZ: 336.1968994140625 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27NO2 -Ontology: Alkyl-phenylketones -INCHIKEY: MXYUKLILVYORSK-HBMCJLEFSA-N -SMILES: O=C(C=1C=CC=CC1)CC2N(C)C(CCC2)CC(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 192.4781696 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 70 -79.95597 210 -96.95876 1000 -119.04901 170 -162.84152 80 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0302276611328 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: Quinoline carboxylic acids -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.03935 1000 -161.04272 90 -204.02953 80 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0302276611328 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: Quinoline carboxylic acids -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -116.04928 100 -160.03932 1000 -161.04263 90 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0302276611328 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: Quinoline carboxylic acids -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -116.04931 780 -117.05267 70 -132.04425 110 -159.03148 120 -160.03938 1000 -161.04274 90 - -NAME: Glutamine (D) -PRECURSORMZ: 145.0618591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C5H10N2O3 -Ontology: D-alpha-amino acids -INCHIKEY: ZDXPYRJPNDTMRX-GSVOUGTGSA-N -SMILES: O=C(O)C(N)CCC(=N)O -RETENTIONTIME: -CCS: 126.3474033 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98695 330 -72.00771 60 -74.02338 150 -82.02843 70 -83.04884 110 -84.04413 260 -99.08021 70 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-INCHIKEY: ZDXPYRJPNDTMRX-GSVOUGTGSA-N -SMILES: O=C(O)C(N)CCC(=N)O -RETENTIONTIME: -CCS: 126.3474033 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -58.02842 420 -61.98696 1000 -67.02877 80 -71.04887 80 -72.00772 90 -74.02337 520 -79.95597 80 -81.03323 70 -82.02847 180 -83.04887 130 -84.04411 640 -86.02335 100 -89.02303 60 -99.0802 50 -101.05944 70 -101.07066 100 -102.05471 130 -109.03943 150 -127.05006 550 -128.03415 150 - -NAME: Diallyl Trisulfide -PRECURSORMZ: 176.9871826171875 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S3 -Ontology: Organic trisulfides -INCHIKEY: UBAXRAHSPKWNCX-UHFFFAOYSA-N -SMILES: S(SCC=C)SCC=C -RETENTIONTIME: -CCS: 142.1567577 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01245 240 -61.98697 150 -79.95599 180 -94.97948 470 -95.91544 1000 -96.95876 300 -96.96828 60 -97.91119 120 -121.02827 300 -122.89294 70 -135.00754 50 -136.01541 180 -145.89792 240 -146.89735 630 -148.89951 170 -151.03899 60 -163.02628 60 -164.01047 180 -165.03983 120 -175.0966 100 -175.90863 180 -176.90813 480 -177.09116 180 -178.05009 150 -178.87944 50 -178.91014 140 -178.91948 60 -179.034 220 -179.05544 90 -179.1068 200 - -NAME: Diallyl Trisulfide -PRECURSORMZ: 176.9871826171875 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S3 -Ontology: Organic trisulfides -INCHIKEY: UBAXRAHSPKWNCX-UHFFFAOYSA-N -SMILES: S(SCC=C)SCC=C -RETENTIONTIME: -CCS: 142.1567577 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01245 270 -61.98696 150 -79.95597 210 -94.97948 450 -95.91544 1000 -96.95877 320 -97.91126 130 -121.02827 250 -122.89294 60 -136.01541 340 -145.89795 320 -146.89734 950 -148.89948 260 -151.039 70 -163.02637 90 -164.01039 130 -165.03992 90 -175.90887 80 -176.90817 200 -177.09134 110 -178.91031 50 -179.03435 60 -179.10686 160 - -NAME: Diallyl Trisulfide -PRECURSORMZ: 176.9871826171875 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10S3 -Ontology: Organic trisulfides -INCHIKEY: UBAXRAHSPKWNCX-UHFFFAOYSA-N -SMILES: S(SCC=C)SCC=C -RETENTIONTIME: -CCS: 142.1567577 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -57.97426 70 -59.01245 280 -61.98695 160 -78.95768 110 -79.95599 370 -94.9795 430 -95.91544 970 -96.95877 300 -97.91116 120 -108.02036 120 -121.02821 90 -136.01537 260 -145.89796 380 -146.89735 1000 -148.89946 290 -179.10677 60 - -NAME: 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Naphthopyrans -INCHIKEY: WJHQHAFOOMOTBJ-MSHADUKESA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 96 -59.01245 170 -61.98696 670 -67.01756 60 -68.9968 50 -71.04886 170 -72.99171 70 -73.02812 490 -75.00739 70 -81.03321 210 -83.01246 60 -83.04887 90 -89.02303 120 -95.0489 150 -96.95873 80 -97.02811 60 -101.02309 70 -111.00744 240 -111.08021 50 -113.05955 630 -123.04391 390 -127.07523 280 -135.04398 100 -135.08035 60 -149.05965 70 -151.0753 490 -162.03119 60 -165.05469 120 -165.09103 60 -167.07025 70 -173.09612 90 -175.07547 80 -175.11185 190 -199.11205 80 -201.09132 880 -201.12747 80 -202.09464 70 -203.10696 340 -209.08127 60 -211.11214 250 -213.09134 70 -213.17374 50 -217.08636 60 -225.11272 140 -227.10735 290 -229.08667 140 -229.12294 290 -231.10229 70 -239.10748 120 -241.15958 110 -245.08162 350 -255.10258 140 -257.11826 120 -257.1546 70 -267.13904 220 -275.1442 70 -277.12317 340 -281.11813 50 -283.1337 150 -285.14951 260 -291.13901 140 -293.15466 190 -295.13388 190 -304.11041 60 -309.11365 90 -309.14926 70 -311.12894 70 -313.14447 130 -319.13391 290 -321.18567 180 -327.12341 50 -335.12885 60 -337.14465 470 -339.19635 180 -349.181 100 -351.16034 260 -365.17584 230 -366.17905 50 -367.15494 60 -367.19147 100 -369.17068 1000 -379.11874 60 -385.16568 70 -386.16916 110 -393.17072 70 -406.1738 60 -407.18567 60 -409.20175 80 -413.23328 80 -423.21747 70 -439.21219 60 -441.22815 90 -467.20682 80 -482.19006 120 -483.20135 120 -483.2998 180 -485.21756 70 - -NAME: 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Naphthopyrans -INCHIKEY: WJHQHAFOOMOTBJ-MSHADUKESA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -59.01246 190 -61.98696 730 -67.01752 70 -71.04887 220 -73.02813 430 -81.03321 740 -83.04891 60 -95.04892 300 -96.95877 300 -97.02814 60 -111.00745 140 -113.05956 970 -123.04386 500 -127.07522 220 -135.04385 80 -149.05966 90 -151.07526 640 -165.05464 50 -165.09109 60 -173.09622 190 -175.07559 150 -175.11191 310 -199.11215 150 -201.09142 1000 -201.12785 140 -203.10716 290 -211.11224 260 -213.16882 340 -213.17491 290 -227.10733 280 -229.08662 110 -229.12305 360 -239.10756 120 -245.08151 250 -255.10263 100 -267.13907 110 -277.12314 230 -291.13895 120 -319.13373 160 -337.14502 70 -369.17068 50 - -NAME: 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether -PRECURSORMZ: 483.2388000488281 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O7 -Ontology: Naphthopyrans -INCHIKEY: WJHQHAFOOMOTBJ-MSHADUKESA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01249 90 -61.98696 540 -67.01755 90 -71.04886 90 -73.02814 60 -81.03321 1000 -95.04888 210 -96.95875 240 -113.05951 200 -123.04392 170 -135.04402 60 -147.08046 50 -149.05969 120 -151.07532 270 -157.06482 50 -173.09622 150 -185.06001 70 -201.09148 170 - -NAME: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid -PRECURSORMZ: 647.2344970703125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O14 -Ontology: -INCHIKEY: FLRUCNJMPLRHQE-WUKNDPDISA-N -SMILES: O=C(O)CC1C2(C)CC34OC5(OC6(C(O)C3(O)C2O)C7C(C(=O)OC(C8=COC=C8)C7(C)C(O)C(O)C6(O5)C14C)=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01244 1000 -61.98695 810 -68.99682 160 -71.01244 100 -72.99172 970 -89.02304 160 -121.02829 50 -141.05452 60 -189.05499 60 -231.06589 140 -255.23296 110 -283.26416 120 -295.13364 90 -311.16818 60 -325.18414 130 -339.19965 250 -399.14423 60 -479.19211 100 -521.20239 400 - -NAME: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid -PRECURSORMZ: 647.2344970703125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O14 -Ontology: -INCHIKEY: FLRUCNJMPLRHQE-WUKNDPDISA-N -SMILES: O=C(O)CC1C2(C)CC34OC5(OC6(C(O)C3(O)C2O)C7C(C(=O)OC(C8=COC=C8)C7(C)C(O)C(O)C6(O5)C14C)=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -61.98696 760 -68.99684 130 -71.01246 130 -72.99172 640 -89.02305 110 -141.05447 70 -161.05984 70 -255.23259 60 -283.26422 70 -325.1839 70 -339.19986 160 - -NAME: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid -PRECURSORMZ: 647.2344970703125 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O14 -Ontology: -INCHIKEY: FLRUCNJMPLRHQE-WUKNDPDISA-N -SMILES: O=C(O)CC1C2(C)CC34OC5(OC6(C(O)C3(O)C2O)C7C(C(=O)OC(C8=COC=C8)C7(C)C(O)C(O)C6(O5)C14C)=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 1000 -61.98696 840 -68.99682 140 -71.01249 120 -72.99171 330 -80.91545 60 -81.03319 50 -89.0231 50 -96.9587 60 -109.0282 90 -161.0598 60 -183.01126 190 - -NAME: Propentofylline -PRECURSORMZ: 305.1618957519531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N4O3 -Ontology: Xanthines -INCHIKEY: RBQOQRRFDPXAGN-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2CCC)N(C(=O)N1CCCCC(=O)C)C -RETENTIONTIME: -CCS: 184.1747953 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 210 -96.95878 280 -100.90339 50 -141.0157 110 -199.16968 70 -223.02786 60 -225.00706 80 -285.97424 180 -286.97128 120 -304.96387 80 -307.19458 1000 - -NAME: Propentofylline -PRECURSORMZ: 305.1618957519531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N4O3 -Ontology: Xanthines -INCHIKEY: RBQOQRRFDPXAGN-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2CCC)N(C(=O)N1CCCCC(=O)C)C -RETENTIONTIME: -CCS: 184.1747953 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 320 -79.95599 110 -96.95876 1000 -100.90329 60 -199.16951 70 -223.02791 70 -225.0072 80 -268.94327 70 -269.94302 60 -270.92252 70 -285.97446 150 -286.97211 100 -307.19489 560 - -NAME: Propentofylline -PRECURSORMZ: 305.1618957519531 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22N4O3 -Ontology: Xanthines -INCHIKEY: RBQOQRRFDPXAGN-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2CCC)N(C(=O)N1CCCCC(=O)C)C -RETENTIONTIME: -CCS: 184.1747953 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 220 -79.95599 170 -96.95876 1000 -268.94339 60 -269.94302 90 -270.92258 70 -270.9408 60 - -NAME: Gossypol -PRECURSORMZ: 517.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O8 -Ontology: Sesquiterpenoids -INCHIKEY: QBKSWRVVCFFDOT-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 227.3206098 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 56 -229.08661 290 -230.09447 290 -231.10225 910 -232.10577 110 -233.08145 100 -244.07378 110 -245.0818 90 -257.0817 290 -258.08731 70 -259.0975 1000 -260.06873 50 -260.10095 140 -273.07669 60 -416.12665 110 -417.13412 140 -429.09741 60 -429.13354 90 -441.17084 90 -443.11383 50 -443.18555 100 -444.12097 810 -445.12637 170 -446.09995 100 -446.13242 50 -455.18146 70 -457.16367 100 -459.14438 90 -461.19641 300 -462.20032 80 -471.18063 600 -472.11652 90 -472.18378 180 -473.11981 100 -473.15979 100 -475.17465 70 -476.11096 60 -483.1723 280 -484.17706 90 -485.16028 560 -486.16342 180 -487.17618 420 -488.1799 140 -489.15567 60 -489.1915 630 -490.19498 170 -497.16016 90 -498.16422 90 -499.17612 340 -500.17932 100 -515.16913 280 -516.17371 340 -517.14923 290 -517.18591 420 -518.15265 90 -518.19098 130 -519.16351 80 - -NAME: Gossypol -PRECURSORMZ: 517.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O8 -Ontology: Sesquiterpenoids -INCHIKEY: QBKSWRVVCFFDOT-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 227.3206098 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -201.09138 80 -213.00754 100 -229.08652 140 -230.09438 460 -231.10216 1000 -232.1055 130 -257.0816 150 -259.09729 270 -401.10309 110 -416.12598 70 -429.09769 120 -429.13263 70 -443.18597 60 -444.12088 210 -445.12628 60 -461.19666 80 -471.18063 250 -472.1842 80 -485.15982 100 -487.17514 60 - -NAME: Gossypol -PRECURSORMZ: 517.186767578125 -PRECURSORTYPE: [M-H]- -FORMULA: C30H30O8 -Ontology: Sesquiterpenoids -INCHIKEY: QBKSWRVVCFFDOT-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: 227.3206098 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -186.06793 100 -188.04707 500 -201.05486 120 -201.09132 110 -203.03419 70 -215.07066 720 -216.07574 70 -227.03459 70 -230.09433 480 -231.10223 1000 -232.10559 120 -257.08163 60 -371.09146 50 -373.10797 150 -385.10764 100 -399.12332 80 -401.10278 170 -429.09772 70 - -NAME: Deacetoxy-7-Oxogedunin -PRECURSORMZ: 437.19696044921886 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O6 -Ontology: Naphthopyrans -INCHIKEY: PMISPNORJONCHB-DKBZVKCESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 209.5200979 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 94 -61.98697 50 -67.01757 60 -79.01757 110 -81.03323 170 -83.04889 80 -85.06452 70 -95.01254 60 -95.04889 320 -97.06454 160 -107.04891 170 -109.02827 60 -109.06463 130 -111.04388 80 -113.05956 120 -119.04899 70 -121.06465 210 -122.03606 50 -123.04392 60 -125.09594 60 -133.06468 60 -135.04395 60 -135.08037 100 -136.0518 150 -137.05971 190 -137.09595 50 -145.06483 60 -147.04401 80 -147.08043 160 -149.09604 340 -159.08049 110 -160.05196 50 -161.09612 120 -163.07549 60 -163.11174 80 -165.09106 320 -168.0419 50 -173.09633 60 -175.07555 170 -176.08371 140 -177.09132 300 -177.12743 80 -187.07568 100 -189.12759 100 -197.09644 100 -199.11214 130 -201.09152 130 -201.1277 130 -203.07068 60 -205.0863 70 -215.10715 80 -217.12286 180 -227.10748 180 -229.0867 110 -229.12308 80 -239.10756 80 -243.10245 200 -245.11821 80 -255.13896 90 -257.11826 740 -258.12164 120 -279.13898 100 -281.08182 50 -281.11823 50 -283.0975 130 -283.17026 50 -295.16989 60 -297.14978 160 -297.18591 580 -298.18936 120 -311.16544 50 -313.181 90 -321.18582 110 -323.12888 560 -323.16373 200 -324.13229 110 -325.18277 70 -335.16537 50 -339.19635 330 -340.1998 70 -345.14951 140 -349.14474 60 -360.17297 50 -365.17587 70 -375.19662 140 -377.1752 70 -383.18652 270 -384.18985 60 -389.13962 130 -391.19165 110 -393.20715 1000 -394.21039 260 -404.16263 60 -419.18643 130 -437.19675 170 - -NAME: Deacetoxy-7-Oxogedunin -PRECURSORMZ: 437.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O6 -Ontology: Naphthopyrans -INCHIKEY: PMISPNORJONCHB-DKBZVKCESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 209.5200979 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 79 -61.98696 100 -67.01755 180 -69.03324 70 -79.01756 390 -80.02538 100 -81.03323 710 -83.04888 220 -85.0645 90 -93.0333 60 -95.0126 90 -95.0489 1000 -97.06454 500 -106.04118 60 -107.04894 710 -109.02824 90 -109.06458 350 -111.04374 70 -113.05943 60 -119.0489 140 -120.05679 120 -121.06458 660 -122.03609 200 -123.04388 100 -133.06467 110 -135.04393 330 -135.08032 270 -136.05176 420 -137.05956 460 -137.09598 120 -145.06474 150 -147.04401 150 -147.08037 540 -149.05977 50 -149.0961 590 -159.08052 450 -160.05196 100 -161.05986 60 -161.09621 160 -163.07549 120 -163.11195 140 -165.09102 720 -171.08069 120 -173.05995 70 -173.09633 130 -175.07561 360 -176.0834 200 -177.09119 330 -185.09639 80 -187.07571 280 -189.0914 60 -189.12773 320 -197.09653 140 -199.11218 370 -201.09131 480 -201.12787 210 -209.09671 50 -211.112 80 -213.0914 60 -213.12799 60 -213.55702 670 -215.10706 190 -217.12273 280 -227.10716 380 -229.08652 150 -229.12265 100 -243.10237 370 -257.11801 890 -258.12134 60 -279.13876 70 -281.08206 50 -297.18576 250 -321.18594 80 -323.12872 480 -323.16455 100 -333.14932 90 -339.1962 440 -345.14948 260 -389.13864 110 -393.2067 120 - -NAME: Deacetoxy-7-Oxogedunin -PRECURSORMZ: 437.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O6 -Ontology: Naphthopyrans -INCHIKEY: PMISPNORJONCHB-DKBZVKCESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(=O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: 209.5200979 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -55.01754 50 -61.98695 140 -67.01754 570 -69.03325 120 -79.01757 270 -79.05395 120 -80.02536 420 -81.0332 1000 -83.04888 260 -93.0332 130 -95.04887 950 -96.95864 80 -97.06454 390 -106.04106 60 -107.04893 920 -109.06452 210 -119.04896 380 -120.05688 150 -121.02829 60 -121.06461 730 -122.03613 220 -123.04391 50 -133.06461 170 -135.04393 800 -135.08032 250 -137.05949 150 -144.05713 80 -145.06476 290 -147.0804 500 -149.09612 130 -157.06479 260 -159.0804 400 -161.05981 100 -171.08051 300 -173.05992 130 -183.08052 110 -185.06007 80 -185.09627 100 -186.0676 130 -187.07576 130 -189.12779 60 -195.08055 50 -197.09641 140 -199.07559 110 -199.11229 90 -201.0912 310 -219.80653 130 -219.81573 150 - -NAME: Bergenin -PRECURSORMZ: 327.0721435546875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O9 -Ontology: Gallic acid and derivatives -INCHIKEY: YWJXCIXBAKGUKZ-HJJNZUOJSA-N -SMILES: O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO -RETENTIONTIME: -CCS: 173.4250078 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -166.02615 80 -178.02631 60 -190.02644 80 -192.00566 1000 -193.0143 190 -194.02135 470 -206.02155 50 -207.02931 370 -222.01659 200 -234.01671 730 -235.02003 80 -237.0403 50 -249.04025 230 -312.04865 490 -313.05206 70 -325.18414 170 -326.18741 50 - -NAME: Bergenin -PRECURSORMZ: 327.0721435546875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O9 -Ontology: Gallic acid and derivatives -INCHIKEY: YWJXCIXBAKGUKZ-HJJNZUOJSA-N -SMILES: O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO -RETENTIONTIME: -CCS: 173.4250078 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -166.0262 100 -190.02647 140 -192.00566 1000 -193.01414 260 -194.02147 330 -205.01369 80 -206.02148 130 -207.02954 70 -222.01657 90 -234.01665 520 -235.01981 60 -312.04871 90 -325.18405 90 - -NAME: Bergenin -PRECURSORMZ: 327.0721435546875 -PRECURSORTYPE: [M-H]- -FORMULA: C14H16O9 -Ontology: Gallic acid and derivatives -INCHIKEY: YWJXCIXBAKGUKZ-HJJNZUOJSA-N -SMILES: O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO -RETENTIONTIME: -CCS: 173.4250078 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -124.01538 50 -125.02318 70 -136.01544 70 -138.03111 80 -149.02332 60 -161.02341 230 -162.03159 140 -164.01051 300 -166.02623 80 -177.01848 140 -178.99765 100 -183.01126 120 -189.01852 70 -190.02644 130 -192.00566 1000 -193.01379 650 -194.02168 100 -197.02707 90 -205.0135 270 -206.02182 140 -234.01654 80 - -NAME: 2,6-Dihydroxy-4-Methoxytoluene -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: Methoxyphenols -INCHIKEY: YPIDZFLQKNEKRA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(O)C1C -RETENTIONTIME: -CCS: 135.479946 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -138.03101 1000 -139.03436 70 -153.05455 450 - -NAME: 2,6-Dihydroxy-4-Methoxytoluene -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: Methoxyphenols -INCHIKEY: YPIDZFLQKNEKRA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(O)C1C -RETENTIONTIME: -CCS: 135.479946 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -138.03102 1000 -139.03436 70 -153.05457 160 - -NAME: 2,6-Dihydroxy-4-Methoxytoluene -PRECURSORMZ: 153.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10O3 -Ontology: Methoxyphenols -INCHIKEY: YPIDZFLQKNEKRA-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C=C(O)C1C -RETENTIONTIME: -CCS: 135.479946 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -77.03828 100 -137.02321 120 -138.03101 1000 -139.03439 80 - -NAME: Lithocholic Acid -PRECURSORMZ: 375.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 197.2962347 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -375.29047 1000 -376.29382 250 - -NAME: Lithocholic Acid -PRECURSORMZ: 375.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 197.2962347 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -375.29013 1000 -376.29376 260 - -NAME: Lithocholic Acid -PRECURSORMZ: 375.2904663085938 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: 197.2962347 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -375.29053 1000 -376.29367 240 - -NAME: Orotic Acid -PRECURSORMZ: 155.00982666015622 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N2O4 -Ontology: Pyrimidinecarboxylic acids -INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 124.7764202 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -111.01872 1000 - -NAME: Orotic Acid -PRECURSORMZ: 155.00982666015622 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N2O4 -Ontology: Pyrimidinecarboxylic acids -INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 124.7764202 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -111.0187 1000 - -NAME: Orotic Acid -PRECURSORMZ: 155.00982666015622 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N2O4 -Ontology: Pyrimidinecarboxylic acids -INCHIKEY: PXQPEWDEAKTCGB-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C(O)N=C(O)C1 -RETENTIONTIME: -CCS: 124.7764202 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -111.01874 1000 - -NAME: Anhydrobrazilic Acid -PRECURSORMZ: 233.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O5 -Ontology: Chromones -INCHIKEY: KVQVEJPIQHNLTM-UHFFFAOYSA-N -SMILES: O=C(O)CC1=COC2=CC(OC)=CC=C2C1=O -RETENTIONTIME: -CCS: 160.751134 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -145.02834 160 -146.03625 580 -147.03935 50 -161.05975 130 -173.02353 230 -174.03142 1000 -175.03456 100 -178.02625 140 -188.04709 230 -189.05573 60 -206.02148 60 - -NAME: Anhydrobrazilic Acid -PRECURSORMZ: 233.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O5 -Ontology: Chromones -INCHIKEY: KVQVEJPIQHNLTM-UHFFFAOYSA-N -SMILES: O=C(O)CC1=COC2=CC(OC)=CC=C2C1=O -RETENTIONTIME: -CCS: 160.751134 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -145.02832 570 -146.03635 670 -147.03951 60 -173.02344 650 -174.03154 1000 -175.03461 100 -178.02623 110 -188.04715 130 - -NAME: Anhydrobrazilic Acid -PRECURSORMZ: 233.04554748535162 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O5 -Ontology: Chromones -INCHIKEY: KVQVEJPIQHNLTM-UHFFFAOYSA-N -SMILES: O=C(O)CC1=COC2=CC(OC)=CC=C2C1=O -RETENTIONTIME: -CCS: 160.751134 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -145.02831 1000 -146.0313 60 -146.03719 110 -173.02342 690 -174.03159 110 - -NAME: Cholestan-3-One -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: PESKGJQREUXSRR-UHFFFAOYSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32 -RETENTIONTIME: -CCS: 202.8453607 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 210 -61.98696 1000 -83.04887 230 -89.02306 90 -89.04147 60 -96.95877 90 -121.02824 170 -128.8703 50 -141.01576 140 -239.02287 70 -242.17587 110 -255.23273 60 -264.15808 110 -325.18417 180 -326.18738 150 -384.21255 70 - -NAME: Cholestan-3-One -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: PESKGJQREUXSRR-UHFFFAOYSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32 -RETENTIONTIME: -CCS: 202.8453607 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 310 -61.98696 1000 -79.95599 70 -81.0332 60 -83.04887 190 -89.02304 80 -89.04144 60 -96.95879 140 -99.92447 50 -121.02828 120 -128.87032 60 -214.01819 70 -239.02293 60 -325.18417 140 -326.18723 120 - -NAME: Cholestan-3-One -PRECURSORMZ: 385.3475646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C27H46O -Ontology: Cholesterols and derivatives -INCHIKEY: PESKGJQREUXSRR-UHFFFAOYSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32 -RETENTIONTIME: -CCS: 202.8453607 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 350 -61.98696 1000 -79.95598 140 -81.03322 110 -83.04887 100 -96.95879 170 -99.92449 70 -128.87027 50 -162.8924 50 -183.01131 140 -197.02693 50 - -NAME: Lapachol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Vitamin K compounds -INCHIKEY: CIEYTVIYYGTCCI-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C -RETENTIONTIME: -CCS: 167.2575103 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -186.03131 800 -187.03477 90 -213.09154 70 -223.02786 60 -223.07594 50 -241.08667 1000 -242.09009 160 - -NAME: Lapachol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Vitamin K compounds -INCHIKEY: CIEYTVIYYGTCCI-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C -RETENTIONTIME: -CCS: 167.2575103 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025886; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -186.03134 1000 -187.03474 110 -213.09145 90 -226.06303 80 -241.08655 250 - -NAME: Lapachol -PRECURSORMZ: 241.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O3 -Ontology: Vitamin K compounds -INCHIKEY: CIEYTVIYYGTCCI-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C -RETENTIONTIME: -CCS: 167.2575103 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.98937 70 -186.03133 1000 -187.03477 110 -198.06807 60 -213.09152 60 -225.05527 110 -226.06308 70 - -NAME: Menaquinone-4 -PRECURSORMZ: 443.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O2 -Ontology: Menaquinones -INCHIKEY: DKHGMERMDICWDU-GHDNBGIDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 220.2000275 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -185.05989 70 -223.07596 70 -238.09962 1000 -239.10304 160 - -NAME: Menaquinone-4 -PRECURSORMZ: 443.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O2 -Ontology: Menaquinones -INCHIKEY: DKHGMERMDICWDU-GHDNBGIDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 220.2000275 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -185.05991 160 -213.4845 50 -222.06833 70 -223.07594 390 -224.07977 60 -238.09964 1000 -239.10306 150 - -NAME: Menaquinone-4 -PRECURSORMZ: 443.2955322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O2 -Ontology: Menaquinones -INCHIKEY: DKHGMERMDICWDU-GHDNBGIDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 220.2000275 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.04147 60 -171.04427 60 -185.05984 380 -195.04422 200 -219.79788 50 -222.06819 1000 -223.07611 900 -224.08011 90 -238.09949 150 - -NAME: Acacetin Diacetate -PRECURSORMZ: 367.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O7 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: VYHHSBHXZVSILO-UHFFFAOYSA-N -SMILES: O=C(OC=1C=C(OC(=O)C)C=2C(=O)C=C(OC2C1)C=3C=CC(OC)=CC3)C -RETENTIONTIME: -CCS: 212.2345006 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01246 50 -61.98695 1000 -83.04885 90 -151.03886 90 -268.03754 100 -283.06107 460 -283.26398 280 -284.06427 70 -284.26736 70 -295.06085 160 -297.07654 70 -311.16858 100 -325.07141 110 -327.08719 270 -348.89871 70 -367.23203 570 -367.35794 130 -368.23511 130 - -NAME: Acacetin Diacetate -PRECURSORMZ: 367.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O7 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: VYHHSBHXZVSILO-UHFFFAOYSA-N -SMILES: O=C(OC=1C=C(OC(=O)C)C=2C(=O)C=C(OC2C1)C=3C=CC(OC)=CC3)C -RETENTIONTIME: -CCS: 212.2345006 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01243 60 -61.98696 1000 -83.04887 90 -96.95876 130 -151.03897 60 -163.00269 60 -268.03769 380 -269.04123 60 -282.05338 80 -283.0611 230 -283.26425 160 -295.06107 130 -297.07663 60 -310.04834 70 -311.16846 100 -327.08734 50 -348.89948 50 -367.23184 510 -368.23517 110 - -NAME: Acacetin Diacetate -PRECURSORMZ: 367.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C20H16O7 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: VYHHSBHXZVSILO-UHFFFAOYSA-N -SMILES: O=C(OC=1C=C(OC(=O)C)C=2C(=O)C=C(OC2C1)C=3C=CC(OC)=CC3)C -RETENTIONTIME: -CCS: 212.2345006 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01245 60 -61.98695 1000 -79.95597 70 -91.01754 50 -96.95876 170 -163.00264 80 -183.01118 150 -197.02707 270 -239.07434 90 -253.08995 70 -268.03766 440 -269.04123 60 -280.03772 60 -282.05344 60 - -NAME: Patulin -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Pyrans -INCHIKEY: ZRWPUFFVAOMMNM-UHFFFAOYSA-N -SMILES: O=C1OC2=CCOC(O)C2=C1 -RETENTIONTIME: -CCS: 127.0962624 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -65.03828 90 -68.99681 80 -79.01759 50 -81.03323 1000 -82.03658 50 -83.01248 240 -109.02818 980 -110.03159 60 -123.0075 50 -125.0232 150 -135.00757 70 -153.01822 350 - -NAME: Patulin -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Pyrans -INCHIKEY: ZRWPUFFVAOMMNM-UHFFFAOYSA-N -SMILES: O=C1OC2=CCOC(O)C2=C1 -RETENTIONTIME: -CCS: 127.0962624 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -65.03828 90 -68.99681 110 -69.0332 50 -79.01759 150 -81.03323 1000 -82.03657 50 -83.01247 340 -97.02814 50 -109.02818 570 -123.00751 70 -125.02319 120 -153.01822 150 - -NAME: Patulin -PRECURSORMZ: 153.0193328857422 -PRECURSORTYPE: [M-H]- -FORMULA: C7H6O4 -Ontology: Pyrans -INCHIKEY: ZRWPUFFVAOMMNM-UHFFFAOYSA-N -SMILES: O=C1OC2=CCOC(O)C2=C1 -RETENTIONTIME: -CCS: 127.0962624 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -55.01753 240 -65.0383 140 -67.01754 150 -68.9968 430 -69.0332 200 -79.01758 800 -81.03323 1000 -82.03655 50 -83.01248 790 -95.01256 70 -97.02814 140 -108.02036 60 -109.02817 250 -123.00751 170 -125.0232 120 -153.0183 60 - -NAME: Obtusaquinone -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: P-quinomethanes -INCHIKEY: LUZUAYAKZLCOCQ-BHHNFLQBSA-N -SMILES: O=C1C=C(OC)C(=CC=CC=2C=CC=CC2)C=C1O -RETENTIONTIME: -CCS: 176.9624043 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -149.02336 100 -237.05548 130 -238.06323 1000 -239.06659 150 -253.08688 80 -255.23282 420 - -NAME: Obtusaquinone -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: P-quinomethanes -INCHIKEY: LUZUAYAKZLCOCQ-BHHNFLQBSA-N -SMILES: O=C1C=C(OC)C(=CC=CC=2C=CC=CC2)C=C1O -RETENTIONTIME: -CCS: 176.9624043 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -149.02332 250 -161.02333 60 -193.06522 90 -210.06822 50 -237.05542 520 -238.0632 1000 -239.06662 150 -255.23279 300 - -NAME: Obtusaquinone -PRECURSORMZ: 253.08702087402338 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O3 -Ontology: P-quinomethanes -INCHIKEY: LUZUAYAKZLCOCQ-BHHNFLQBSA-N -SMILES: O=C1C=C(OC)C(=CC=CC=2C=CC=CC2)C=C1O -RETENTIONTIME: -CCS: 176.9624043 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -149.02335 330 -161.02339 150 -165.07001 170 -193.06523 80 -209.06026 180 -237.05545 1000 -238.06087 210 - -NAME: Gitoxigenin Diacetate -PRECURSORMZ: 473.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O7 -Ontology: -INCHIKEY: FYZCUGVROGLOCP-ICIBFRGGSA-N -SMILES: O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01244 1000 -395.2225 650 -396.22589 160 -413.23315 110 -429.22809 90 -455.24371 50 - -NAME: Gitoxigenin Diacetate -PRECURSORMZ: 473.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O7 -Ontology: -INCHIKEY: FYZCUGVROGLOCP-ICIBFRGGSA-N -SMILES: O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01244 1000 -335.20184 60 -369.20703 50 -395.22247 220 -396.22562 50 - -NAME: Gitoxigenin Diacetate -PRECURSORMZ: 473.25445556640614 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38O7 -Ontology: -INCHIKEY: FYZCUGVROGLOCP-ICIBFRGGSA-N -SMILES: O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -59.01245 1000 - -NAME: Eseroline Fumarate -PRECURSORMZ: 333.1455993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22N2O5 -Ontology: Pyrroloindoles -INCHIKEY: PBZRRADJWNBPNY-WLHGVMLRSA-N -SMILES: O=C(O)C=CC(=O)O.OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -61.98696 690 -71.01245 230 -79.95596 80 -80.96381 60 -96.95878 230 -115.00243 780 -120.9588 50 -136.98439 390 -162.05507 70 -162.89232 70 -189.9662 510 -194.94328 70 -198.99155 60 -205.13399 180 -215.94576 580 -219.17467 120 -227.20125 410 -249.12424 60 -268.09564 310 -268.59781 120 -268.96152 60 -270.98102 70 -272.11685 60 -287.14001 90 -288.1434 70 -332.1738 1000 -332.67554 420 -333.09991 70 -333.17514 160 -335.16812 60 -335.18961 120 -335.22549 140 - -NAME: Eseroline Fumarate -PRECURSORMZ: 333.1455993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22N2O5 -Ontology: Pyrroloindoles -INCHIKEY: PBZRRADJWNBPNY-WLHGVMLRSA-N -SMILES: O=C(O)C=CC(=O)O.OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -61.98695 1000 -71.01245 440 -79.95596 270 -80.96382 60 -96.95879 430 -115.0024 640 -120.9588 110 -135.95523 80 -136.98442 490 -144.98083 50 -162.8924 110 -184.00095 180 -189.96623 870 -198.99185 90 -205.13403 220 -214.72327 100 -215.94568 170 -219.17514 160 -227.20111 420 -261.08771 90 -268.09549 870 -268.59735 300 -269.09531 70 -272.11682 90 -332.17377 170 -332.67551 70 -335.1683 60 -335.22595 60 - -NAME: Eseroline Fumarate -PRECURSORMZ: 333.1455993652344 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22N2O5 -Ontology: Pyrroloindoles -INCHIKEY: PBZRRADJWNBPNY-WLHGVMLRSA-N -SMILES: O=C(O)C=CC(=O)O.OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -61.98695 1000 -71.01246 400 -79.95598 580 -80.96382 50 -96.95877 360 -115.00241 90 -135.95518 170 -136.98438 170 -144.98076 80 -160.0394 120 -162.89236 80 -174.05522 80 -184.00089 130 -189.9662 180 -197.00893 120 -204.01663 420 -204.5186 80 -219.17493 100 -268.09561 80 - -NAME: Deoxysappanone B 7,3'-Dimethyl Ether -PRECURSORMZ: 313.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: OFAYBXSZQCUARK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF025990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -74.9894 170 -91.02071 1000 -177.05476 590 -178.05815 60 -296.069 70 -311.16861 560 -312.17209 180 - -NAME: Deoxysappanone B 7,3'-Dimethyl Ether -PRECURSORMZ: 313.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: OFAYBXSZQCUARK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF025991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -74.98939 390 -91.02071 1000 -92.99999 90 -134.03616 50 -146.03619 70 -161.02338 90 -162.03134 120 -177.05475 460 -178.05817 50 -183.01125 190 -311.16861 450 -312.17209 150 - -NAME: Deoxysappanone B 7,3'-Dimethyl Ether -PRECURSORMZ: 313.108154296875 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: OFAYBXSZQCUARK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF025992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.96589 80 -74.98938 1000 -91.02071 520 -93.00002 270 -108.02037 80 -134.03609 130 -146.03629 60 -161.02335 390 -162.032 70 -177.05484 80 -183.01132 780 -184.01428 80 -197.02707 110 - -NAME: Tanshinone Iia -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HYXITZLLTYIPOF-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC=C(C14)C -RETENTIONTIME: -CCS: 178.1619361 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95877 80 -293.11844 90 -293.17926 200 -295.13367 1000 - -NAME: Tanshinone Iia -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HYXITZLLTYIPOF-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC=C(C14)C -RETENTIONTIME: -CCS: 178.1619361 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -96.95877 280 -279.10248 60 -280.11035 60 -293.11841 70 -293.17926 100 -295.13367 1000 -297.0766 50 - -NAME: Tanshinone Iia -PRECURSORMZ: 293.1183166503906 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HYXITZLLTYIPOF-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(C=CC3=C2CCCC3(C)C)C=4OC=C(C14)C -RETENTIONTIME: -CCS: 178.1619361 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -79.95599 60 -96.95877 890 -221.15434 60 -238.06326 70 -265.08701 190 -277.08698 130 -279.10245 1000 -295.13379 370 -297.07669 100 - -NAME: Ergosterol Acetate -PRECURSORMZ: 465.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O2 -Ontology: -INCHIKEY: NZNSOPHQRHNYSM-ZHACJKMWSA-N -SMILES: O=C(OC1CCC2(C(=CC=C3C2CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C1(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01244 1000 -61.98697 770 -71.01245 60 -73.02814 50 -78.98454 90 -83.04887 110 -85.02815 70 -89.02304 160 -94.97948 150 -96.95879 190 -111.04382 60 -123.04385 50 -137.05969 50 -213.33943 80 -221.08455 90 -423.29037 190 -465.30411 160 - -NAME: Ergosterol Acetate -PRECURSORMZ: 465.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O2 -Ontology: -INCHIKEY: NZNSOPHQRHNYSM-ZHACJKMWSA-N -SMILES: O=C(OC1CCC2(C(=CC=C3C2CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C1(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01244 1000 -61.98697 720 -71.01248 50 -78.98454 80 -79.95597 70 -83.0489 120 -85.02818 70 -89.02306 120 -94.97954 130 -96.95876 380 -109.06464 60 -111.04382 60 -213.34268 100 -423.29034 120 - -NAME: Ergosterol Acetate -PRECURSORMZ: 465.373779296875 -PRECURSORTYPE: [M-H]- -FORMULA: C32H50O2 -Ontology: -INCHIKEY: NZNSOPHQRHNYSM-ZHACJKMWSA-N -SMILES: O=C(OC1CCC2(C(=CC=C3C2CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C1(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03319 60 -59.01245 1000 -61.98697 970 -63.96105 60 -78.98452 50 -79.95598 210 -81.03324 50 -83.04888 110 -85.02811 50 -89.02302 60 -94.97945 140 -95.0489 70 -96.9588 490 -107.04885 60 -109.06458 60 - -NAME: Sappanone A Dimethyl Ether -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: Homoisoflavonoids -INCHIKEY: VCNDHJFYRZQMHX-KPKJPENVSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -146.03616 1000 -147.03955 90 -161.05977 300 -281.04541 80 -296.06888 340 -297.0723 60 -311.16849 60 - -NAME: Sappanone A Dimethyl Ether -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: Homoisoflavonoids -INCHIKEY: VCNDHJFYRZQMHX-KPKJPENVSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -146.03615 1000 -147.03955 90 -161.05975 90 -281.04541 90 - -NAME: Sappanone A Dimethyl Ether -PRECURSORMZ: 311.0924987792969 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: Homoisoflavonoids -INCHIKEY: VCNDHJFYRZQMHX-KPKJPENVSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -145.02835 80 -146.03616 1000 -147.03954 80 -183.01128 50 -253.0504 60 - -NAME: Euparin -PRECURSORMZ: 215.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O3 -Ontology: Benzofurans -INCHIKEY: OPUFDNZTKHPZHM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C -RETENTIONTIME: -CCS: 160.4038718 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -173.05983 130 -215.07063 1000 -216.07408 140 -217.0499 160 - -NAME: Euparin -PRECURSORMZ: 215.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O3 -Ontology: Benzofurans -INCHIKEY: OPUFDNZTKHPZHM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C -RETENTIONTIME: -CCS: 160.4038718 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -172.05196 70 -173.05984 570 -174.06316 60 -175.03905 100 -215.07065 1000 -216.0741 140 -217.04996 160 - -NAME: Euparin -PRECURSORMZ: 215.0713653564453 -PRECURSORTYPE: [M-H]- -FORMULA: C13H12O3 -Ontology: Benzofurans -INCHIKEY: OPUFDNZTKHPZHM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C -RETENTIONTIME: -CCS: 160.4038718 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01244 160 -130.04117 150 -133.0282 60 -158.0363 510 -172.05202 540 -173.05997 1000 -174.06329 120 -175.03914 210 -200.04709 50 -215.07072 270 - -NAME: Dehydroabietamide -PRECURSORMZ: 298.2176208496094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO -Ontology: Diterpenoids -INCHIKEY: AKKQGFKWEDCWJK-UHFFFAOYSA-N -SMILES: N=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -149.0085 190 -264.98462 140 -281.01569 130 -282.99533 150 -297.04691 250 -297.15295 1000 -298.04733 60 -298.15631 180 -299.02667 220 -299.2016 440 -300.02652 50 -300.20483 60 - -NAME: Dehydroabietamide -PRECURSORMZ: 298.2176208496094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO -Ontology: Diterpenoids -INCHIKEY: AKKQGFKWEDCWJK-UHFFFAOYSA-N -SMILES: N=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -149.00841 500 -183.01131 260 -197.02707 60 -264.98444 290 -265.98465 60 -281.01584 60 -282.99506 160 -297.15283 1000 -298.15622 180 -299.02628 80 -299.20148 310 - -NAME: Dehydroabietamide -PRECURSORMZ: 298.2176208496094 -PRECURSORTYPE: [M-H]- -FORMULA: C20H29NO -Ontology: Diterpenoids -INCHIKEY: AKKQGFKWEDCWJK-UHFFFAOYSA-N -SMILES: N=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -74.9894 100 -149.00841 690 -150.00752 60 -150.98764 60 -183.01135 1000 -184.01482 50 -197.02713 300 -223.02774 50 -264.98453 160 -297.15289 90 - -NAME: Agelasine (Stereochemistry Of Diterpene Unknown) -PRECURSORMZ: 456.2899169921875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40ClN5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: YBNXVKHEQXZPFB-XMMWENQYSA-M -SMILES: [Cl-].N=1C=NC2=C(C1N)[N+](=CN2CC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 60 -61.98697 140 -83.04889 90 -89.02307 110 -138.0773 130 -148.06168 1000 -149.06506 70 -164.05681 110 -213.39951 80 -213.41249 70 -242.1759 160 -255.23276 110 - -NAME: Agelasine (Stereochemistry Of Diterpene Unknown) -PRECURSORMZ: 456.2899169921875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40ClN5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: YBNXVKHEQXZPFB-XMMWENQYSA-M -SMILES: [Cl-].N=1C=NC2=C(C1N)[N+](=CN2CC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.06177 1000 -213.40039 930 - -NAME: Agelasine (Stereochemistry Of Diterpene Unknown) -PRECURSORMZ: 456.2899169921875 -PRECURSORTYPE: [M-H]- -FORMULA: C26H40ClN5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: YBNXVKHEQXZPFB-XMMWENQYSA-M -SMILES: [Cl-].N=1C=NC2=C(C1N)[N+](=CN2CC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -65.01313 70 -97.89168 50 -144.0536 50 -148.06178 1000 -219.84775 440 -478.83707 50 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O5 -Ontology: Butenolides -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 189.9489869 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -117.03329 70 -234.06822 180 -249.09178 1000 -250.09517 180 -262.06339 420 -263.06674 80 -321.07645 270 -322.0799 50 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O5 -Ontology: Butenolides -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 189.9489869 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03329 100 -101.03837 210 -117.03333 370 -190.07797 300 -219.08092 70 -234.06824 650 -235.0715 110 -249.09175 1000 -250.09515 170 -262.06348 250 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.0768432617188 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O5 -Ontology: Butenolides -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 189.9489869 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -93.03326 150 -101.03836 320 -117.03327 1000 -118.03664 80 -189.07008 310 -190.07828 390 -191.08118 50 -221.06007 70 -234.06821 390 -235.07159 60 - -NAME: Chrysanthemyl Alcohol -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Monocyclic monoterpenoids -INCHIKEY: HIPIENNKVJCMAP-DTWKUNHWSA-N -SMILES: OCC1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 138.2248677 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01242 180 -71.0125 60 -80.96381 340 -81.03323 580 -83.01248 160 -83.04887 420 -94.97946 270 -96.95878 280 -109.02819 710 -109.06463 130 -111.01878 730 -111.04383 140 -111.08027 140 -122.90563 330 -125.02309 100 -136.01535 130 -137.01868 280 -138.03102 1000 -138.06749 100 -150.98766 50 -151.98729 70 -152.00108 180 -152.03418 300 -152.04198 60 -152.96698 170 -152.98499 190 -152.99359 50 -153.01784 370 -153.05458 560 -153.091 260 -154.94629 380 -155.00945 340 -155.03406 120 -155.0703 180 -155.10669 80 - -NAME: Chrysanthemyl Alcohol -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Monocyclic monoterpenoids -INCHIKEY: HIPIENNKVJCMAP-DTWKUNHWSA-N -SMILES: OCC1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 138.2248677 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01245 270 -79.95598 110 -80.96382 460 -81.03322 490 -83.01241 190 -83.04889 410 -94.97948 300 -96.95876 400 -109.02818 500 -109.06454 60 -111.01888 690 -122.90562 380 -136.01534 80 -137.0186 260 -138.03108 1000 -152.00117 60 -152.03424 190 -152.96703 170 -152.98477 60 -153.01814 110 -153.05464 230 -153.09109 90 -154.9463 370 -155.00948 140 - -NAME: Chrysanthemyl Alcohol -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Monocyclic monoterpenoids -INCHIKEY: HIPIENNKVJCMAP-DTWKUNHWSA-N -SMILES: OCC1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 138.2248677 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01243 730 -68.99681 70 -69.0332 100 -78.95771 210 -79.01751 210 -79.95596 620 -80.9638 1000 -81.03323 430 -83.01246 260 -83.04884 610 -94.97948 620 -95.04897 70 -96.95875 850 -108.02036 300 -109.02818 370 -111.0188 740 -122.0361 200 -122.90565 810 -136.01556 60 -137.01869 220 -138.03102 980 -152.03438 60 -152.96704 450 -153.96643 120 -154.94626 840 - -NAME: Djenkolic Acid -PRECURSORMZ: 253.0322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14N2O4S2 -Ontology: L-cysteine-S-conjugates -INCHIKEY: JMQMNWIBUCGUDO-WHFBIAKZSA-N -SMILES: O=C(O)C(N)CSCSCC(N)C(=O)O -RETENTIONTIME: -CCS: 151.6572388 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.21704 170 -255.23267 1000 - -NAME: Djenkolic Acid -PRECURSORMZ: 253.0322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14N2O4S2 -Ontology: L-cysteine-S-conjugates -INCHIKEY: JMQMNWIBUCGUDO-WHFBIAKZSA-N -SMILES: O=C(O)C(N)CSCSCC(N)C(=O)O -RETENTIONTIME: -CCS: 151.6572388 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -89.02306 90 -96.95879 90 -253.21721 130 -255.23276 1000 - -NAME: Djenkolic Acid -PRECURSORMZ: 253.0322265625 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14N2O4S2 -Ontology: L-cysteine-S-conjugates -INCHIKEY: JMQMNWIBUCGUDO-WHFBIAKZSA-N -SMILES: O=C(O)C(N)CSCSCC(N)C(=O)O -RETENTIONTIME: -CCS: 151.6572388 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01244 180 -61.987 110 -79.95597 530 -89.02305 530 -96.9588 1000 -98.95451 60 -117.03326 60 -154.94624 90 -171.13797 60 -184.0009 250 -197.02715 110 -255.23273 130 - -NAME: Pelletierine Hydrochloride -PRECURSORMZ: 176.0847625732422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H16ClNO -Ontology: Piperidines -INCHIKEY: FMOKUKPRJSMPOI-UHFFFAOYSA-N -SMILES: Cl.O=C(C)CC1NCCCC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -61.98699 410 -92.92671 120 -118.89855 120 -119.94579 180 -129.09091 50 -134.90477 60 -141.86696 90 -144.89668 70 -146.89738 100 -154.99159 60 -174.82747 1000 -174.83891 410 -174.85999 580 -174.90755 50 -174.93692 70 -175.09673 110 -175.82727 50 -175.88168 130 -176.82503 270 -176.83577 120 -176.85789 530 -176.90814 70 -177.84386 70 -177.8591 520 - -NAME: Pelletierine Hydrochloride -PRECURSORMZ: 176.0847625732422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H16ClNO -Ontology: Piperidines -INCHIKEY: FMOKUKPRJSMPOI-UHFFFAOYSA-N -SMILES: Cl.O=C(C)CC1NCCCC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01249 100 -61.98699 1000 -92.92669 170 -99.92449 90 -118.89856 160 -119.94579 140 -129.09091 90 -131.08144 60 -134.90475 120 -138.85902 50 -141.86697 180 -144.89667 190 -145.89796 110 -146.89737 280 -154.99156 120 -159.87764 80 -174.82745 880 -174.83905 380 -174.85999 960 -174.93684 80 -175.09676 70 -175.88168 80 -176.82506 240 -176.83577 110 -176.85791 880 -176.90814 60 -177.84291 50 -177.85907 880 - -NAME: Pelletierine Hydrochloride -PRECURSORMZ: 176.0847625732422 -PRECURSORTYPE: [M-H]- -FORMULA: C8H16ClNO -Ontology: Piperidines -INCHIKEY: FMOKUKPRJSMPOI-UHFFFAOYSA-N -SMILES: Cl.O=C(C)CC1NCCCC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 120 -61.98699 1000 -79.956 60 -80.96384 50 -92.92671 70 -99.92448 100 -100.97878 50 -118.89848 90 -134.90477 70 -141.86702 100 -144.89667 170 -145.89801 90 -146.89742 250 -154.99155 80 -174.82745 130 -174.83969 60 -174.86005 480 -176.85799 460 -177.85907 470 - -NAME: Hypoxanthine -PRECURSORMZ: 135.0312347412109 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N4O -Ontology: Hypoxanthines -INCHIKEY: FDGQSTZJBFJUBT-UHFFFAOYSA-N -SMILES: OC1=NC=NC=2NC=NC12 -RETENTIONTIME: -CCS: 121.5287366 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -92.02409 690 -135.03001 1000 -136.0334 60 - -NAME: Hypoxanthine -PRECURSORMZ: 135.0312347412109 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N4O -Ontology: Hypoxanthines -INCHIKEY: FDGQSTZJBFJUBT-UHFFFAOYSA-N -SMILES: OC1=NC=NC=2NC=NC12 -RETENTIONTIME: -CCS: 121.5287366 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -92.02409 1000 -135.02998 770 - -NAME: Hypoxanthine -PRECURSORMZ: 135.0312347412109 -PRECURSORTYPE: [M-H]- -FORMULA: C5H4N4O -Ontology: Hypoxanthines -INCHIKEY: FDGQSTZJBFJUBT-UHFFFAOYSA-N -SMILES: OC1=NC=NC=2NC=NC12 -RETENTIONTIME: -CCS: 121.5287366 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -65.01312 150 -92.02409 1000 -135.03004 190 - -NAME: Isosafrole -PRECURSORMZ: 161.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O2 -Ontology: Benzodioxoles -INCHIKEY: VHVOLFRBFDOUSH-NSCUHMNNSA-N -SMILES: O1C2=CC=C(C=CC)C=C2OC1 -RETENTIONTIME: -CCS: 134.3492001 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01244 220 -61.98698 100 -71.01245 100 -78.98454 160 -89.04013 150 -99.00745 60 -101.02309 80 -104.03401 130 -113.09589 60 -115.07522 50 -117.01943 120 -129.03519 60 -159.10156 80 -159.89282 130 -160.06512 60 -160.84097 1000 -160.89169 140 -161.06165 270 -161.08083 70 -161.89313 70 -162.04099 70 -162.83797 760 -162.89247 150 -163.06046 250 -163.11174 100 - -NAME: Isosafrole -PRECURSORMZ: 161.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O2 -Ontology: Benzodioxoles -INCHIKEY: VHVOLFRBFDOUSH-NSCUHMNNSA-N -SMILES: O1C2=CC=C(C=CC)C=C2OC1 -RETENTIONTIME: -CCS: 134.3492001 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01243 370 -61.98695 180 -63.96102 90 -71.01247 180 -78.98456 220 -88.04385 70 -89.04014 360 -97.06449 60 -99.00742 50 -101.02302 80 -104.03398 170 -113.09586 100 -114.01173 60 -115.07517 70 -117.01939 200 -129.03523 80 -159.89278 210 -160.84097 1000 -160.89174 230 -161.06152 140 -161.8931 130 -162.04109 70 -162.838 790 -162.89252 230 -163.06046 160 -163.11172 160 - -NAME: Isosafrole -PRECURSORMZ: 161.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O2 -Ontology: Benzodioxoles -INCHIKEY: VHVOLFRBFDOUSH-NSCUHMNNSA-N -SMILES: O1C2=CC=C(C=CC)C=C2OC1 -RETENTIONTIME: -CCS: 134.3492001 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -57.03318 60 -59.01245 480 -61.98697 490 -63.96103 500 -65.01321 90 -71.01248 380 -72.00774 60 -72.99171 60 -73.01013 50 -74.02335 90 -78.98457 280 -88.04383 270 -89.04012 1000 -90.00841 130 -104.03398 110 -113.00396 80 -113.09597 70 -114.01179 170 -117.01946 450 -117.92738 60 -119.03509 90 -145.88956 110 -147.02916 50 -159.8929 430 -160.84108 580 -160.89172 490 -161.89308 210 -162.8381 390 -162.89247 480 -163.11195 120 - -NAME: Chrysanthemic Acid, Ethyl Ester -PRECURSORMZ: 195.1390533447266 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: VIMXTGUGWLAOFZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01247 260 -61.98698 750 -96.95876 70 -110.97443 110 -115.03883 110 -135.03001 50 -148.85944 80 -150.8867 220 -152.88452 100 -152.91652 80 -153.09113 90 -153.92148 60 -165.0036 170 -193.08624 200 -194.08139 210 -194.09027 70 -194.98221 60 -194.99622 80 -195.06337 120 -195.13829 1000 -196.14166 120 -197.01926 130 -197.0278 440 -197.15393 70 - -NAME: Chrysanthemic Acid, Ethyl Ester -PRECURSORMZ: 195.1390533447266 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: VIMXTGUGWLAOFZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01244 450 -61.98698 1000 -79.95596 150 -80.9639 50 -96.95879 90 -110.97451 120 -115.03886 80 -133.06467 130 -147.86028 50 -148.85939 110 -150.88681 80 -152.91652 120 -153.92148 50 -165.00356 170 -193.08629 170 -194.08142 140 -195.13835 630 -196.14178 60 -197.02753 460 -217.98354 80 - -NAME: Chrysanthemic Acid, Ethyl Ester -PRECURSORMZ: 195.1390533447266 -PRECURSORTYPE: [M-H]- -FORMULA: C12H20O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: VIMXTGUGWLAOFZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01246 440 -61.98698 1000 -79.95599 330 -80.96373 60 -96.95879 70 -110.97447 70 -133.06464 220 -152.91647 70 -167.90385 70 -197.02713 70 - -NAME: Solidagenone -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XDYGCIOWNPNVIH-ZYJPSCNZSA-N -SMILES: O=C1C=C(C)C(O)(CCC2=COC=C2)C3(C)CCCC(C)(C)C13 -RETENTIONTIME: -CCS: 182.4396583 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -61.98697 60 -74.9894 70 -91.02072 700 -92.02029 120 -92.99998 80 -93.01756 80 -179.10678 60 -204.11488 110 -206.13062 70 -219.1385 210 -220.14645 420 -221.15434 200 -223.02786 150 -224.02766 180 -225.02415 110 -229.15942 150 -245.15433 90 -271.13403 80 -271.17017 200 -284.14154 240 -300.17294 1000 -301.17618 190 -313.16437 350 -314.16647 300 -315.12387 120 -315.15857 140 -317.13983 60 -317.17545 90 - -NAME: Solidagenone -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XDYGCIOWNPNVIH-ZYJPSCNZSA-N -SMILES: O=C1C=C(C)C(O)(CCC2=COC=C2)C3(C)CCCC(C)(C)C13 -RETENTIONTIME: -CCS: 182.4396583 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -61.98698 110 -74.9894 230 -89.04148 120 -91.02072 970 -92.02023 180 -92.024 70 -93.00002 290 -93.01756 120 -93.99955 50 -119.04893 70 -151.11169 60 -179.10677 70 -185.00717 280 -185.01596 50 -204.11502 170 -206.13075 90 -217.15927 80 -219.13855 1000 -220.146 260 -221.15422 80 -223.02789 200 -224.02768 260 -225.02412 160 -229.15936 230 -235.13361 50 -245.15454 100 -256.11023 60 -256.1467 60 -271.13403 210 -271.17023 170 -273.14957 70 -284.14172 400 -285.14539 70 -300.17285 640 -301.17627 130 -313.16443 380 -314.16635 340 -315.12399 70 -315.15994 60 - -NAME: Solidagenone -PRECURSORMZ: 315.1965637207031 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XDYGCIOWNPNVIH-ZYJPSCNZSA-N -SMILES: O=C1C=C(C)C(O)(CCC2=COC=C2)C3(C)CCCC(C)(C)C13 -RETENTIONTIME: -CCS: 182.4396583 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98699 70 -74.98941 330 -75.989 50 -89.0415 70 -91.02074 240 -92.99998 430 -93.99956 70 -119.04898 50 -149.00842 60 -184.01474 90 -185.00726 490 -185.01616 110 -186.01003 120 -199.02283 60 -203.10704 170 -204.11552 50 -217.1593 50 -219.13847 1000 -220.1418 130 -256.11044 50 -271.13397 60 -284.14178 60 - -NAME: 3,7-Epoxycaryophyllan-6-One -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Oxepanes -INCHIKEY: PPGUUDJMTMGALC-UHFFFAOYSA-N -SMILES: O=C1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -151.07532 50 -184.00087 60 -234.0641 50 - -NAME: 3,7-Epoxycaryophyllan-6-One -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Oxepanes -INCHIKEY: PPGUUDJMTMGALC-UHFFFAOYSA-N -SMILES: O=C1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.01242 1000 -79.95596 60 -184.00089 100 -205.12279 50 - -NAME: 3,7-Epoxycaryophyllan-6-One -PRECURSORMZ: 235.1703491210938 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24O2 -Ontology: Oxepanes -INCHIKEY: PPGUUDJMTMGALC-UHFFFAOYSA-N -SMILES: O=C1CCC2(OC1(C)CCC3C2CC3(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -59.01244 1000 -79.95601 130 - -NAME: Xanthopterin -PRECURSORMZ: 178.03704833984378 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5N5O2 -Ontology: Pterins and derivatives -INCHIKEY: VURKRJGMSKJIQX-UHFFFAOYSA-N -SMILES: O=C1C=NC=2NC(=N)N=C(O)C2N1 -RETENTIONTIME: -CCS: 137.4958274 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.03001 490 -178.03621 1000 -179.03983 60 - -NAME: Xanthopterin -PRECURSORMZ: 178.03704833984378 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5N5O2 -Ontology: Pterins and derivatives -INCHIKEY: VURKRJGMSKJIQX-UHFFFAOYSA-N -SMILES: O=C1C=NC=2NC(=N)N=C(O)C2N1 -RETENTIONTIME: -CCS: 137.4958274 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -108.01909 60 -135.03 1000 -136.01405 60 -136.03339 50 -160.02547 100 -178.03621 690 - -NAME: Xanthopterin -PRECURSORMZ: 178.03704833984378 -PRECURSORTYPE: [M-H]- -FORMULA: C6H5N5O2 -Ontology: Pterins and derivatives -INCHIKEY: VURKRJGMSKJIQX-UHFFFAOYSA-N -SMILES: O=C1C=NC=2NC(=N)N=C(O)C2N1 -RETENTIONTIME: -CCS: 137.4958274 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.01313 100 -107.03504 60 -108.01905 270 -135.03003 1000 -136.01405 50 -136.03337 50 -160.02547 100 -178.03618 120 - -NAME: Anabasine Hydrochloride -PRECURSORMZ: 161.1084136962891 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N2 -Ontology: Alkaloids and derivatives -INCHIKEY: MTXSIJUGVMTTMU-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2NCCCC2 -RETENTIONTIME: -CCS: 140.3002526 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01243 170 -65.0131 50 -71.01247 80 -89.04015 140 -90.00842 170 -106.00342 350 -117.01942 110 -129.03523 70 -133.01437 330 -159.89291 90 -160.02545 1000 -160.84097 580 -160.89168 100 -161.02898 60 -161.0616 250 -161.08086 70 -161.89304 60 -162.04106 150 -162.83803 470 -162.89253 120 -163.06038 110 -163.11177 170 - -NAME: Anabasine Hydrochloride -PRECURSORMZ: 161.1084136962891 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N2 -Ontology: Alkaloids and derivatives -INCHIKEY: MTXSIJUGVMTTMU-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2NCCCC2 -RETENTIONTIME: -CCS: 140.3002526 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.01242 330 -65.0131 200 -66.00836 110 -71.01247 200 -88.04379 110 -89.04016 440 -90.00841 490 -106.0034 800 -114.01173 80 -117.01936 260 -119.03503 200 -129.03525 110 -133.01437 560 -159.89281 180 -160.02547 1000 -160.84099 720 -160.89157 200 -161.0616 160 -161.89299 80 -162.04109 150 -162.83801 570 -162.89241 240 -163.06055 60 -163.11176 320 - -NAME: Anabasine Hydrochloride -PRECURSORMZ: 161.1084136962891 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N2 -Ontology: Alkaloids and derivatives -INCHIKEY: MTXSIJUGVMTTMU-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2NCCCC2 -RETENTIONTIME: -CCS: 140.3002526 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01243 270 -61.98698 60 -65.01312 500 -65.99711 60 -66.00835 330 -71.01248 380 -78.00838 100 -88.04382 190 -89.04014 1000 -90.0084 960 -106.00346 810 -114.0117 160 -117.01944 370 -119.03506 430 -133.01427 330 -159.89282 290 -160.0255 170 -160.84094 250 -160.89171 310 -161.89291 80 -162.8381 210 -162.8925 360 -163.11176 150 - -NAME: Pachyrrhizin -PRECURSORMZ: 335.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H12O6 -Ontology: Isoflav-3-enones -INCHIKEY: PENSQRMNZZWMGV-UHFFFAOYSA-N -SMILES: O=C1OC2=CC=3OC=CC3C=C2C=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: 188.0037781 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01244 170 -89.02306 120 -96.9588 80 -227.20134 60 -255.2328 1000 -293.03271 110 -321.02768 150 -335.22379 140 -336.05139 70 -337.18387 110 -337.20532 350 - -NAME: Pachyrrhizin -PRECURSORMZ: 335.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H12O6 -Ontology: Isoflav-3-enones -INCHIKEY: PENSQRMNZZWMGV-UHFFFAOYSA-N -SMILES: O=C1OC2=CC=3OC=CC3C=C2C=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: 188.0037781 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01245 260 -61.98696 80 -79.95598 60 -89.02308 180 -96.9588 460 -227.2011 90 -255.23279 1000 -265.03781 160 -292.02432 90 -293.03256 190 -320.01901 60 -321.02731 80 -335.22394 90 -337.1839 170 -337.20517 310 - -NAME: Pachyrrhizin -PRECURSORMZ: 335.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C19H12O6 -Ontology: Isoflav-3-enones -INCHIKEY: PENSQRMNZZWMGV-UHFFFAOYSA-N -SMILES: O=C1OC2=CC=3OC=CC3C=C2C=C1C=4C=C5OCOC5=CC4OC -RETENTIONTIME: -CCS: 188.0037781 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 330 -61.98698 90 -79.95599 260 -89.02307 160 -96.95882 1000 -183.01132 50 -236.03503 100 -237.0428 70 -255.23267 60 -264.03 100 -265.03793 180 -292.02521 130 -337.18445 50 - -NAME: Rhodinyl Acetate -PRECURSORMZ: 197.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O2 -Ontology: Fatty alcohol esters -INCHIKEY: JOZKFWLRHCDGJA-UHFFFAOYSA-N -SMILES: O=C(OCCC(C)CCC=C(C)C)C -RETENTIONTIME: -CCS: 152.0288402 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03318 70 -59.01243 270 -61.98697 630 -75.0074 120 -83.04886 70 -85.06452 50 -95.04893 400 -97.06459 180 -109.06462 110 -110.97452 80 -115.03883 200 -115.0752 70 -125.09602 60 -137.09595 50 -139.00012 120 -141.05458 90 -152.88449 110 -153.09103 160 -153.92203 70 -156.89377 510 -160.841 430 -162.83807 300 -165.00352 210 -195.10207 100 -195.13828 340 -195.81018 150 -196.10536 60 -196.14174 120 -197.01927 200 -197.02748 390 -197.08122 90 -197.1176 120 -197.15388 90 -197.80725 200 -198.05855 50 -198.90498 80 -199.00652 140 -199.02412 60 -199.09694 110 -199.13344 170 -199.16963 1000 - -NAME: Rhodinyl Acetate -PRECURSORMZ: 197.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O2 -Ontology: Fatty alcohol esters -INCHIKEY: JOZKFWLRHCDGJA-UHFFFAOYSA-N -SMILES: O=C(OCCC(C)CCC=C(C)C)C -RETENTIONTIME: -CCS: 152.0288402 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -57.0332 100 -59.01244 510 -61.98697 1000 -75.00741 190 -79.95607 110 -83.04892 100 -85.06458 50 -95.04897 400 -97.06461 310 -109.06463 170 -110.97457 120 -115.03884 180 -115.07515 60 -125.09596 50 -133.06471 160 -135.04414 100 -137.02332 80 -139.00017 160 -152.88431 50 -153.091 100 -156.89374 800 -160.84099 780 -162.83809 570 -165.00346 290 -184.00093 80 -195.13821 290 -196.14154 80 -197.01921 130 -197.02769 520 -197.8073 90 -199.0065 150 -199.13341 80 -199.16965 570 -217.97124 70 - -NAME: Rhodinyl Acetate -PRECURSORMZ: 197.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O2 -Ontology: Fatty alcohol esters -INCHIKEY: JOZKFWLRHCDGJA-UHFFFAOYSA-N -SMILES: O=C(OCCC(C)CCC=C(C)C)C -RETENTIONTIME: -CCS: 152.0288402 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03315 90 -59.01244 500 -61.98697 1000 -75.0074 100 -79.95599 400 -83.04887 50 -93.03321 110 -95.04884 140 -97.06455 200 -99.92439 50 -109.02818 60 -109.06458 70 -110.9744 70 -133.0647 220 -135.04391 100 -152.96704 60 -156.89372 650 -160.84105 530 -162.8381 380 -165.00342 90 -197.02722 110 - -NAME: Aconitic Acid -PRECURSORMZ: 173.0091552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N -SMILES: O=C(O)C=C(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 129.6078048 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -85.02812 1000 -111.00748 120 -129.0181 160 - -NAME: Aconitic Acid -PRECURSORMZ: 173.0091552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N -SMILES: O=C(O)C=C(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 129.6078048 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -85.02814 1000 -111.00747 130 -129.01805 50 - -NAME: Aconitic Acid -PRECURSORMZ: 173.0091552734375 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GTZCVFVGUGFEME-IWQZZHSRSA-N -SMILES: O=C(O)C=C(C(=O)O)CC(=O)O -RETENTIONTIME: -CCS: 129.6078048 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -85.02813 1000 -111.0075 160 - -NAME: Melatonin -PRECURSORMZ: 231.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: 3-alkylindoles -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -58.02844 50 -144.04437 240 -216.08981 1000 -217.09349 120 -231.11346 150 - -NAME: Melatonin -PRECURSORMZ: 231.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: 3-alkylindoles -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -58.02844 110 -144.04437 1000 -145.04749 70 -145.05252 90 -216.08983 980 -217.09348 120 - -NAME: Melatonin -PRECURSORMZ: 231.1138916015625 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: 3-alkylindoles -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -58.02844 60 -144.04437 1000 -145.04756 70 - -NAME: Kinetin -PRECURSORMZ: 214.0734252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C10H9N5O -Ontology: 6-alkylaminopurines -INCHIKEY: QANMHLXAZMSUEX-UHFFFAOYSA-N -SMILES: N=1C=NC=2C1NC=NC2NCC=3OC=CC3 -RETENTIONTIME: -CCS: 148.8083818 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -133.03828 860 -134.04611 780 -170.04631 80 -186.07779 70 -196.06213 320 -214.07288 1000 -215.07701 100 - -NAME: Kinetin -PRECURSORMZ: 214.0734252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C10H9N5O -Ontology: 6-alkylaminopurines -INCHIKEY: QANMHLXAZMSUEX-UHFFFAOYSA-N -SMILES: N=1C=NC=2C1NC=NC2NCC=3OC=CC3 -RETENTIONTIME: -CCS: 148.8083818 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.03818 1000 -134.04611 700 -170.04642 70 -186.07784 50 -196.06229 180 -214.07295 230 - -NAME: Kinetin -PRECURSORMZ: 214.0734252929688 -PRECURSORTYPE: [M-H]- -FORMULA: C10H9N5O -Ontology: 6-alkylaminopurines -INCHIKEY: QANMHLXAZMSUEX-UHFFFAOYSA-N -SMILES: N=1C=NC=2C1NC=NC2NCC=3OC=CC3 -RETENTIONTIME: -CCS: 148.8083818 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -106.02723 60 -107.03508 80 -117.01946 60 -132.03046 190 -133.03827 1000 -134.04613 500 - -NAME: Harmane -PRECURSORMZ: 181.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2 -Ontology: Harmala alkaloids -INCHIKEY: PSFDQSOCUJVVGF-UHFFFAOYSA-N -SMILES: N=1C=CC=2C=3C=CC=CC3NC2C1C -RETENTIONTIME: -CCS: 141.9225576 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -181.07623 1000 -182.07977 120 - -NAME: Harmane -PRECURSORMZ: 181.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2 -Ontology: Harmala alkaloids -INCHIKEY: PSFDQSOCUJVVGF-UHFFFAOYSA-N -SMILES: N=1C=CC=2C=3C=CC=CC3NC2C1C -RETENTIONTIME: -CCS: 141.9225576 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -181.07631 1000 -182.07977 130 - -NAME: Harmane -PRECURSORMZ: 181.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2 -Ontology: Harmala alkaloids -INCHIKEY: PSFDQSOCUJVVGF-UHFFFAOYSA-N -SMILES: N=1C=CC=2C=3C=CC=CC3NC2C1C -RETENTIONTIME: -CCS: 141.9225576 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -180.06851 100 -181.07635 1000 -182.07982 120 - -NAME: Epoxy (4,5Alpha)-4,5-Dihydrosantonin -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GTDIWCITYRGAKM-OBRHJWQCSA-N -SMILES: O=C1OC2C(CCC3(C=CC(=O)C4(OC243)C)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -59.01244 1000 -97.0282 190 -117.03337 90 -121.02832 90 -121.06467 270 -123.04399 60 -125.096 90 -137.05968 80 -163.0755 120 -173.09636 60 -177.09125 80 -184.08865 120 -187.07579 260 -187.09676 120 -187.1118 60 -189.12776 240 -191.08586 60 -197.0965 50 -199.11218 200 -200.08362 120 -202.09933 200 -205.08636 690 -206.08969 90 -215.10725 130 -217.12285 560 -218.12636 80 -219.13858 180 -225.09174 50 -228.07874 70 -243.1024 320 -244.10568 50 -246.08945 120 -259.0975 110 -261.04211 80 -261.11316 340 -262.1167 50 -263.07132 290 -263.12967 180 - -NAME: Epoxy (4,5Alpha)-4,5-Dihydrosantonin -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GTDIWCITYRGAKM-OBRHJWQCSA-N -SMILES: O=C1OC2C(CCC3(C=CC(=O)C4(OC243)C)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -59.01244 1000 -97.0282 150 -117.03339 240 -121.02832 70 -121.06471 300 -123.04395 70 -125.09605 120 -137.05965 130 -163.07545 230 -172.0522 60 -173.06029 80 -177.09117 150 -184.08864 90 -187.07568 340 -187.09659 50 -189.09143 50 -189.12781 110 -191.08577 80 -199.11226 120 -200.08368 100 -202.09929 140 -205.08641 420 -206.08968 50 -215.1071 70 -217.12299 290 -219.13866 90 -228.07895 60 -243.10236 90 -246.08975 60 -261.1134 60 -263.07135 110 -263.13095 50 - -NAME: Epoxy (4,5Alpha)-4,5-Dihydrosantonin -PRECURSORMZ: 261.1132202148438 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: GTDIWCITYRGAKM-OBRHJWQCSA-N -SMILES: O=C1OC2C(CCC3(C=CC(=O)C4(OC243)C)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -55.01756 50 -59.01244 1000 -96.95883 100 -97.02824 70 -107.04896 70 -117.03339 440 -121.0647 200 -125.096 60 -135.04401 60 -137.05968 140 -145.06488 60 -148.05194 110 -161.05991 50 -163.07544 200 -171.08057 70 -172.05234 100 -173.06029 90 -177.09114 180 -183.08072 80 -185.06001 60 -187.07565 410 -189.09146 100 -205.08653 50 - -NAME: Cholest-4,6-Dien-3-One -PRECURSORMZ: 381.3162841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O -Ontology: Cholesterols and derivatives -INCHIKEY: XIWMRKFKSRYSIJ-GYKMGIIDSA-N -SMILES: O=C1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 220.9844036 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01244 210 -61.98698 520 -83.04887 140 -89.02309 240 -96.95882 260 -99.92448 70 -121.02829 130 -159.89288 60 -195.13849 60 -217.00262 70 -282.99493 80 -283.26407 60 -297.15283 370 -298.15622 80 -299.0264 110 -299.20148 80 -325.18408 1000 -381.23038 970 -381.24933 650 -381.37366 160 -382.2327 160 -382.25128 190 -383.29532 200 - -NAME: Cholest-4,6-Dien-3-One -PRECURSORMZ: 381.3162841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O -Ontology: Cholesterols and derivatives -INCHIKEY: XIWMRKFKSRYSIJ-GYKMGIIDSA-N -SMILES: O=C1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 220.9844036 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01244 290 -61.98697 510 -79.95602 100 -83.04887 120 -89.02308 200 -96.95881 1000 -99.92447 90 -121.0283 100 -122.97458 70 -159.89285 50 -183.01131 50 -214.067 50 -253.09018 110 -282.99512 110 -297.15305 290 -298.15616 60 -299.20163 50 -325.18423 810 -381.22885 270 -381.24731 580 -382.25058 150 -383.29532 80 - -NAME: Cholest-4,6-Dien-3-One -PRECURSORMZ: 381.3162841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O -Ontology: Cholesterols and derivatives -INCHIKEY: XIWMRKFKSRYSIJ-GYKMGIIDSA-N -SMILES: O=C1C=C2C=CC3C(CCC4(C)C3CCC4C(C)CCCC(C)C)C2(C)CC1 -RETENTIONTIME: -CCS: 220.9844036 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01244 200 -61.98698 350 -79.95599 310 -89.02309 70 -95.95095 50 -96.95882 1000 -99.92442 50 -183.0114 440 -197.02711 250 -239.07451 130 -253.09026 330 -267.10587 50 -325.18433 110 - -NAME: Mimosine -PRECURSORMZ: 197.0567779541016 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N2O4 -Ontology: Alpha amino acids -INCHIKEY: WZNJWVWKTVETCG-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CN1C=CC(=O)C(O)=C1 -RETENTIONTIME: -CCS: 140.7775333 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01242 170 -61.98697 460 -79.95601 60 -99.92439 60 -110.02347 180 -110.9744 90 -115.03883 200 -115.07522 90 -115.91939 60 -150.98769 80 -152.88449 90 -153.09102 90 -153.92244 100 -156.89372 910 -165.00345 320 -195.13824 560 -196.14165 150 -197.01913 140 -197.0275 360 -197.11768 80 -197.15396 90 -198.05873 60 -198.90454 140 -199.00639 130 -199.13341 230 -199.1696 1000 - -NAME: Mimosine -PRECURSORMZ: 197.0567779541016 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N2O4 -Ontology: Alpha amino acids -INCHIKEY: WZNJWVWKTVETCG-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CN1C=CC(=O)C(O)=C1 -RETENTIONTIME: -CCS: 140.7775333 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01242 240 -61.98695 500 -79.95599 100 -99.92445 60 -110.02341 190 -110.97446 90 -115.03886 150 -115.07526 60 -133.06461 60 -135.04402 50 -150.98767 70 -154.91452 50 -156.89371 1000 -165.00345 300 -195.13821 330 -196.1418 90 -197.01917 70 -197.02773 290 -199.00652 90 -199.13341 70 -199.16956 400 -218.00607 70 - -NAME: Mimosine -PRECURSORMZ: 197.0567779541016 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10N2O4 -Ontology: Alpha amino acids -INCHIKEY: WZNJWVWKTVETCG-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CN1C=CC(=O)C(O)=C1 -RETENTIONTIME: -CCS: 140.7775333 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01243 290 -61.98697 600 -71.04881 50 -79.95597 330 -99.92436 100 -110.02346 180 -110.97441 70 -133.06465 190 -134.99268 80 -135.04387 70 -139.89085 100 -152.96696 120 -154.91452 50 -156.89372 1000 -165.00352 130 -197.02711 120 - -NAME: Creatinine -PRECURSORMZ: 112.0516357421875 -PRECURSORTYPE: [M-H]- -FORMULA: C4H7N3O -Ontology: Alpha amino acids and derivatives -INCHIKEY: DDRJAANPRJIHGJ-UHFFFAOYSA-N -SMILES: N=C1N=C(O)CN1C -RETENTIONTIME: -CCS: 119.0066602 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -112.05035 1000 - -NAME: Creatinine -PRECURSORMZ: 112.0516357421875 -PRECURSORTYPE: [M-H]- -FORMULA: C4H7N3O -Ontology: Alpha amino acids and derivatives -INCHIKEY: DDRJAANPRJIHGJ-UHFFFAOYSA-N -SMILES: N=C1N=C(O)CN1C -RETENTIONTIME: -CCS: 119.0066602 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -112.05035 1000 - -NAME: Creatinine -PRECURSORMZ: 112.0516357421875 -PRECURSORTYPE: [M-H]- -FORMULA: C4H7N3O -Ontology: Alpha amino acids and derivatives -INCHIKEY: DDRJAANPRJIHGJ-UHFFFAOYSA-N -SMILES: N=C1N=C(O)CN1C -RETENTIONTIME: -CCS: 119.0066602 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -68.00026 70 -112.05038 1000 - -NAME: Phenacylamine Hydrochloride -PRECURSORMZ: 170.0378112792969 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10ClNO -Ontology: Alkyl-phenylketones -INCHIKEY: CVXGFPPAIUELDV-UHFFFAOYSA-N -SMILES: Cl.O=C(C=1C=CC=CC1)CN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -106.91068 250 -127.07526 240 -132.8667 60 -134.8642 230 -136.86172 50 -168.83093 1000 -168.84869 370 -168.94777 130 -169.83055 380 -169.84908 60 -170.8325 710 -170.84578 400 -171.01122 80 -171.10167 60 - -NAME: Phenacylamine Hydrochloride -PRECURSORMZ: 170.0378112792969 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10ClNO -Ontology: Alkyl-phenylketones -INCHIKEY: CVXGFPPAIUELDV-UHFFFAOYSA-N -SMILES: Cl.O=C(C=1C=CC=CC1)CN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -61.98699 70 -106.91068 730 -127.07523 330 -132.86668 150 -134.86418 540 -136.86165 120 -140.89876 120 -168.83083 1000 -168.8488 580 -168.94768 120 -169.83052 460 -169.8492 100 -170.83255 770 -170.84586 630 -171.01129 150 -171.10155 50 - -NAME: Phenacylamine Hydrochloride -PRECURSORMZ: 170.0378112792969 -PRECURSORTYPE: [M-H]- -FORMULA: C8H10ClNO -Ontology: Alkyl-phenylketones -INCHIKEY: CVXGFPPAIUELDV-UHFFFAOYSA-N -SMILES: Cl.O=C(C=1C=CC=CC1)CN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -61.98698 90 -79.95599 110 -99.92445 60 -106.91068 1000 -127.0752 60 -132.86667 160 -134.86415 620 -136.86165 150 -140.89876 160 -168.8308 180 -168.84892 200 -169.83051 110 -170.83289 160 -170.84596 230 -171.01128 70 - -NAME: Norharman -PRECURSORMZ: 167.06146240234378 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8N2 -Ontology: Beta carbolines -INCHIKEY: AIFRHYZBTHREPW-UHFFFAOYSA-N -SMILES: N=1C=CC2=C(C1)NC=3C=CC=CC32 -RETENTIONTIME: -CCS: 136.757652 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.06047 1000 -168.06395 110 - -NAME: Norharman -PRECURSORMZ: 167.06146240234378 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8N2 -Ontology: Beta carbolines -INCHIKEY: AIFRHYZBTHREPW-UHFFFAOYSA-N -SMILES: N=1C=CC2=C(C1)NC=3C=CC=CC32 -RETENTIONTIME: -CCS: 136.757652 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.06046 1000 -168.06395 110 - -NAME: Norharman -PRECURSORMZ: 167.06146240234378 -PRECURSORTYPE: [M-H]- -FORMULA: C11H8N2 -Ontology: Beta carbolines -INCHIKEY: AIFRHYZBTHREPW-UHFFFAOYSA-N -SMILES: N=1C=CC2=C(C1)NC=3C=CC=CC32 -RETENTIONTIME: -CCS: 136.757652 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.06055 1000 -168.06392 110 - -NAME: Quassin -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Quassinoids -INCHIKEY: IOSXSVZRTUWBHC-LBTVDEKVSA-N -SMILES: O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C -RETENTIONTIME: -CCS: 197.9227001 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -59.01245 700 -61.98699 230 -83.0489 160 -89.02305 110 -89.0415 210 -99.9245 100 -105.03644 120 -115.91945 50 -121.02827 230 -124.05178 300 -129.05461 60 -130.86737 120 -135.04395 140 -136.05185 220 -139.07533 130 -141.01587 210 -149.00859 70 -151.07538 820 -161.05984 100 -162.06758 150 -162.89247 80 -177.0912 60 -189.09142 80 -193.12276 60 -208.97585 290 -213.9651 100 -213.97667 70 -217.08659 130 -239.02313 250 -242.17598 70 -255.23286 630 -256.23627 90 -264.15805 90 -282.99518 840 -283.26419 680 -284.2674 130 -299.02649 1000 -301.00571 100 -325.1843 90 -326.18759 120 -345.17093 70 -355.06598 110 -357.01392 50 -357.17117 130 -359.15054 90 -386.10095 50 -389.19885 270 - -NAME: Quassin -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Quassinoids -INCHIKEY: IOSXSVZRTUWBHC-LBTVDEKVSA-N -SMILES: O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C -RETENTIONTIME: -CCS: 197.9227001 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01246 950 -61.98697 260 -83.04888 190 -89.02307 70 -89.04149 250 -99.92451 190 -105.03646 100 -115.91951 70 -121.02827 220 -124.05176 330 -130.86731 150 -135.04402 120 -136.05177 520 -149.00847 130 -149.05966 80 -151.07535 590 -162.06769 160 -162.89247 110 -208.97585 580 -213.96936 270 -239.02298 220 -255.2328 450 -266.96362 180 -282.99496 1000 -283.26422 430 -284.2677 60 -299.02634 160 -301.00534 110 -326.18747 100 -341.13937 60 - -NAME: Quassin -PRECURSORMZ: 387.1813049316406 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Quassinoids -INCHIKEY: IOSXSVZRTUWBHC-LBTVDEKVSA-N -SMILES: O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C -RETENTIONTIME: -CCS: 197.9227001 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01246 1000 -61.987 280 -74.9894 70 -81.03329 50 -83.04891 110 -89.04147 170 -93.00004 110 -96.95882 90 -99.92454 230 -115.9194 60 -121.02836 60 -124.0518 150 -130.86734 120 -136.0518 760 -149.00851 220 -149.05971 60 -151.0753 100 -162.8925 90 -183.01144 60 -208.9758 820 -219.70863 50 -266.9639 290 -268.94296 90 -282.99481 200 -289.05365 50 - -NAME: Cycloveratrylene -PRECURSORMZ: 449.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O6 -Ontology: Anisoles -INCHIKEY: YECHEDVCXXVLIY-UHFFFAOYSA-N -SMILES: O(C=1C=C2C(=CC1OC)CC3=CC(OC)=C(OC)C=C3CC4=CC(OC)=C(OC)C=C4C2)C -RETENTIONTIME: -CCS: 233.0618478 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01246 240 -61.98699 470 -89.02309 340 -121.02835 120 -141.01582 60 -208.97592 70 -213.42902 60 -225.00731 1000 -226.00696 590 -227.00352 350 -255.23293 50 -268.94321 120 -283.26419 460 -284.26767 130 -299.02649 80 -311.16891 50 -339.19983 220 -342.96161 130 -358.99252 130 - -NAME: Cycloveratrylene -PRECURSORMZ: 449.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O6 -Ontology: Anisoles -INCHIKEY: YECHEDVCXXVLIY-UHFFFAOYSA-N -SMILES: O(C=1C=C2C(=CC1OC)CC3=CC(OC)=C(OC)C=C3CC4=CC(OC)=C(OC)C=C4C2)C -RETENTIONTIME: -CCS: 233.0618478 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01246 380 -61.98699 610 -89.02309 420 -96.95882 90 -121.02827 160 -208.97591 450 -209.97528 260 -210.97224 130 -213.43028 100 -225.00732 1000 -226.00696 590 -227.00351 340 -255.23293 60 -268.94327 250 -282.99512 100 -283.26422 430 -284.26749 130 -311.16876 60 -339.19995 290 -342.96173 270 -343.96198 60 -358.99319 70 - -NAME: Cycloveratrylene -PRECURSORMZ: 449.1969604492188 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O6 -Ontology: Anisoles -INCHIKEY: YECHEDVCXXVLIY-UHFFFAOYSA-N -SMILES: O(C=1C=C2C(=CC1OC)CC3=CC(OC)=C(OC)C=C3CC4=CC(OC)=C(OC)C=C4C2)C -RETENTIONTIME: -CCS: 233.0618478 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01249 410 -61.987 640 -74.9894 180 -79.95602 60 -89.02314 230 -93.00008 250 -96.95885 130 -121.02822 70 -150.9879 70 -183.0114 240 -208.97577 1000 -209.97537 490 -210.9722 310 -225.00728 120 -226.00687 70 -266.96417 50 -268.94321 280 -270.9223 50 -342.96164 70 - -NAME: Citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -131.08139 1000 -132.08464 50 - -NAME: Citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -131.08139 1000 -132.08467 50 - -NAME: Citrulline -PRECURSORMZ: 174.0884094238281 -PRECURSORTYPE: [M-H]- -FORMULA: C6H13N3O3 -Ontology: L-alpha-amino acids -INCHIKEY: RHGKLRLOHDJJDR-BYPYZUCNSA-N -SMILES: O=C(O)C(N)CCCNC(=N)O -RETENTIONTIME: -CCS: 135.3693852 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98698 70 -131.08139 1000 -132.08464 50 - -NAME: N-Methylanthranilic Acid -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Aminobenzoic acids -INCHIKEY: WVMBPWMAQDVZCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1NC -RETENTIONTIME: -CCS: 128.4712665 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.06497 650 -107.06831 60 -150.05501 1000 -151.05838 110 - -NAME: N-Methylanthranilic Acid -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Aminobenzoic acids -INCHIKEY: WVMBPWMAQDVZCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1NC -RETENTIONTIME: -CCS: 128.4712665 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.06498 1000 -107.06834 80 -150.05504 700 -151.0583 70 - -NAME: N-Methylanthranilic Acid -PRECURSORMZ: 150.0560455322266 -PRECURSORTYPE: [M-H]- -FORMULA: C8H9NO2 -Ontology: Aminobenzoic acids -INCHIKEY: WVMBPWMAQDVZCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1NC -RETENTIONTIME: -CCS: 128.4712665 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -106.06499 1000 -150.05501 70 - -NAME: Bixin -PRECURSORMZ: 393.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O4 -Ontology: Acyclic diterpenoids -INCHIKEY: RAFGELQLHMBRHD-IFNPSABLSA-N -SMILES: O=C(O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)OC)C)C)C)C -RETENTIONTIME: -CCS: 190.6330855 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 55 -57.0332 90 -59.01248 180 -61.98698 1000 -63.96109 70 -69.03326 90 -71.01249 100 -72.99178 230 -73.02818 100 -75.00745 90 -78.98459 290 -81.03326 80 -83.01254 60 -83.04893 100 -85.0282 210 -87.00744 200 -93.03329 60 -94.97955 220 -95.04896 90 -97.02821 160 -99.00749 60 -99.04388 100 -101.02315 150 -103.00245 80 -107.049 90 -109.02824 110 -111.00756 60 -111.04394 110 -113.02322 190 -115.03892 90 -121.06471 60 -123.04398 130 -125.02328 140 -125.05968 60 -127.00258 50 -127.03893 100 -129.01823 60 -135.04407 70 -137.02333 60 -137.05978 80 -139.03905 110 -141.01834 50 -143.03394 60 -149.05981 80 -151.03911 80 -153.0184 60 -153.05472 60 -155.034 60 -161.05988 50 -163.07564 70 -165.05479 70 -167.03403 50 -177.05502 60 -179.07065 50 -283.26431 60 -395.24689 80 - -NAME: Bixin -PRECURSORMZ: 393.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O4 -Ontology: Acyclic diterpenoids -INCHIKEY: RAFGELQLHMBRHD-IFNPSABLSA-N -SMILES: O=C(O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)OC)C)C)C)C -RETENTIONTIME: -CCS: 190.6330855 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.03323 100 -59.01248 200 -61.98698 1000 -63.96108 90 -69.03326 150 -71.0125 110 -72.99178 230 -73.02817 100 -75.00742 60 -78.98459 270 -81.03326 110 -83.01249 70 -83.04891 110 -85.0282 220 -87.00743 160 -93.03328 80 -94.97957 210 -95.04896 110 -96.95882 110 -97.02822 170 -99.00748 50 -99.04391 80 -101.02311 120 -107.04905 110 -109.02828 130 -111.00758 70 -111.04394 90 -113.02321 140 -121.0647 90 -123.04399 140 -125.02331 130 -125.05966 50 -127.03893 60 -135.04407 90 -137.02332 70 -137.05975 70 -139.03905 80 -149.05978 80 -151.03909 70 -163.07558 70 -213.87323 70 - -NAME: Bixin -PRECURSORMZ: 393.2071228027344 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O4 -Ontology: Acyclic diterpenoids -INCHIKEY: RAFGELQLHMBRHD-IFNPSABLSA-N -SMILES: O=C(O)C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=O)OC)C)C)C)C -RETENTIONTIME: -CCS: 190.6330855 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -55.01759 50 -57.03322 90 -59.01249 170 -61.98699 1000 -63.96109 210 -68.99687 50 -69.03326 190 -71.01252 100 -72.99175 140 -73.02817 60 -78.98461 180 -79.95608 120 -81.03328 140 -83.01254 90 -83.04894 110 -85.02819 170 -87.00743 90 -93.03333 120 -94.97955 210 -95.04899 100 -96.95883 130 -97.02822 120 -107.04897 130 -109.02827 110 -111.00758 50 -121.02831 60 -121.06469 80 -123.04392 90 -125.0233 70 -135.0441 80 - -NAME: Bilirubin -PRECURSORMZ: 583.2562255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C33H36N4O6 -Ontology: Bilirubins -INCHIKEY: BPYKTIZUTYGOLE-IFADSCNNSA-N -SMILES: O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C -RETENTIONTIME: -CCS: 242.7833823 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -122.05993 80 -213.10281 120 -239.11876 60 -241.13446 190 -253.13463 130 -285.12457 1000 -286.12802 180 -291.06967 70 - -NAME: Bilirubin -PRECURSORMZ: 583.2562255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C33H36N4O6 -Ontology: Bilirubins -INCHIKEY: BPYKTIZUTYGOLE-IFADSCNNSA-N -SMILES: O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C -RETENTIONTIME: -CCS: 242.7833823 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 270 -120.0807 130 -121.05214 130 -122.05992 420 -134.06001 80 -160.06323 260 -212.64279 110 -213.10292 1000 -214.1064 140 -225.10295 60 -226.11093 80 -239.11884 160 -241.13454 830 -242.13792 130 -248.01476 180 -253.13457 370 -254.13805 50 -285.12457 930 -286.1279 160 -291.0701 50 - -NAME: Bilirubin -PRECURSORMZ: 583.2562255859375 -PRECURSORTYPE: [M-H]- -FORMULA: C33H36N4O6 -Ontology: Bilirubins -INCHIKEY: BPYKTIZUTYGOLE-IFADSCNNSA-N -SMILES: O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C -RETENTIONTIME: -CCS: 242.7833823 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01247 640 -61.987 60 -120.04428 80 -120.08064 60 -121.05213 80 -122.05989 170 -134.06 160 -160.06331 180 -184.05229 150 -197.07133 120 -198.07909 50 -211.0871 80 -213.10283 1000 -214.10654 120 -223.08727 80 -225.10283 110 -237.10309 80 -239.11865 60 -241.13446 120 -248.01466 200 -253.13443 70 - -NAME: Kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -72.00774 130 -118.06504 140 -128.04941 320 -131.0365 140 -144.0444 1000 -145.04779 90 -146.06006 730 -147.06345 70 -172.03947 90 -190.05019 330 -207.01158 60 - -NAME: Kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -72.00774 100 -118.065 190 -128.04941 240 -131.0365 150 -144.0444 1000 -145.04767 100 -146.06003 230 - -NAME: Kynurenine -PRECURSORMZ: 207.0775146484375 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: 144.9255966 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -72.00774 70 -92.04927 90 -116.04939 60 -118.06502 140 -128.04944 60 -131.03653 130 -144.0444 1000 -145.0477 100 - -NAME: Juarezic Acid -PRECURSORMZ: 173.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O2 -Ontology: Styrenes -INCHIKEY: FEIQOMCWGDNMHM-KBXRYBNXSA-N -SMILES: O=C(O)C=CC=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 149.6280644 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -129.06984 1000 -130.07317 100 -173.05991 440 -174.06331 50 - -NAME: Juarezic Acid -PRECURSORMZ: 173.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O2 -Ontology: Styrenes -INCHIKEY: FEIQOMCWGDNMHM-KBXRYBNXSA-N -SMILES: O=C(O)C=CC=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 149.6280644 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -129.06979 1000 -130.07314 100 -173.06003 210 - -NAME: Juarezic Acid -PRECURSORMZ: 173.0608062744141 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O2 -Ontology: Styrenes -INCHIKEY: FEIQOMCWGDNMHM-KBXRYBNXSA-N -SMILES: O=C(O)C=CC=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 149.6280644 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95606 280 -101.03843 590 -107.04905 110 -129.06976 1000 -145.06477 100 -171.01146 60 - -NAME: Acetosyringone -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OJOBTAOGJIWAGB-UHFFFAOYSA-N -SMILES: O=C(C1=CC(OC)=C(O)C(OC)=C1)C -RETENTIONTIME: -CCS: 141.7375003 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -165.01834 340 -180.0419 1000 -181.04536 90 -195.06561 120 - -NAME: Acetosyringone -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OJOBTAOGJIWAGB-UHFFFAOYSA-N -SMILES: O=C(C1=CC(OC)=C(O)C(OC)=C1)C -RETENTIONTIME: -CCS: 141.7375003 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -165.01843 1000 -166.02179 80 -180.04201 820 -181.04533 80 - -NAME: Acetosyringone -PRECURSORMZ: 195.0662841796875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OJOBTAOGJIWAGB-UHFFFAOYSA-N -SMILES: O=C(C1=CC(OC)=C(O)C(OC)=C1)C -RETENTIONTIME: -CCS: 141.7375003 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.0283 70 -137.0233 510 -165.01833 1000 -166.02174 90 -180.04198 70 - -NAME: Derrusnin -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: Isoflav-3-enones -INCHIKEY: PZYZNVLXKYMURF-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=C(OC)C2C(OC)=C1C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 197.9371326 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01247 70 -61.98699 650 -83.0489 80 -89.02313 750 -96.95882 430 -121.02831 60 -180.04205 60 -195.06552 60 -228.96579 60 -242.17595 70 -264.15811 80 -269.1218 50 -282.99506 90 -284.97467 90 -297.15314 210 -299.02667 60 -309.04065 60 -353.19897 780 -353.2164 1000 -353.34213 90 -354.20184 200 -354.21948 340 -355.19614 90 -357.01398 280 -358.99316 170 - -NAME: Derrusnin -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: Isoflav-3-enones -INCHIKEY: PZYZNVLXKYMURF-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=C(OC)C2C(OC)=C1C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 197.9371326 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 70 -61.98699 500 -79.95603 90 -83.04888 60 -89.02312 510 -96.95883 1000 -98.95467 70 -122.97451 70 -180.04198 70 -183.01132 110 -197.0271 170 -198.0352 60 -282.99506 110 -284.97479 60 -297.15308 160 -353.19794 170 -353.21887 710 -354.2225 250 -358.9931 100 - -NAME: Derrusnin -PRECURSORMZ: 355.0823364257812 -PRECURSORTYPE: [M-H]- -FORMULA: C19H16O7 -Ontology: Isoflav-3-enones -INCHIKEY: PZYZNVLXKYMURF-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=C(OC)C2C(OC)=C1C=3C=CC=4OCOC4C3 -RETENTIONTIME: -CCS: 197.9371326 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01248 60 -61.98698 380 -79.95604 280 -89.02313 230 -95.95098 60 -96.95881 1000 -98.95468 80 -165.01843 60 -183.0114 380 -197.02716 640 -198.03183 70 -208.97588 70 -266.96384 50 - -NAME: Carylophyllene Oxide -PRECURSORMZ: 205.1597747802734 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O -Ontology: Epoxides -INCHIKEY: AMTSLHRSERHBCF-IBQNZTRDSA-N -SMILES: O1C2CC(=C)C3CC(C)(C)C3CCC12C -RETENTIONTIME: -CCS: 153.8447657 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01249 110 -61.98698 190 -72.99178 70 -87.00744 80 -90.92228 60 -107.92509 130 -121.91438 120 -143.04921 50 -161.89308 140 -162.89255 380 -163.11189 80 -164.89459 120 -205.08656 80 -205.12297 110 -205.15926 650 -206.16281 90 -207.0116 1000 -207.06566 60 -207.10223 70 -207.13844 190 - -NAME: Carylophyllene Oxide -PRECURSORMZ: 205.1597747802734 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O -Ontology: Epoxides -INCHIKEY: AMTSLHRSERHBCF-IBQNZTRDSA-N -SMILES: O1C2CC(=C)C3CC(C)(C)C3CCC12C -RETENTIONTIME: -CCS: 153.8447657 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01249 170 -61.98701 240 -72.99175 80 -79.95607 100 -80.96387 50 -87.00744 120 -89.92439 60 -90.92227 100 -107.92509 90 -121.91439 140 -143.04918 290 -151.95142 50 -161.89301 190 -162.89246 490 -163.11189 80 -164.8945 170 -205.08664 60 -205.123 60 -205.15923 720 -206.16302 90 -207.01157 1000 -207.13857 120 - -NAME: Carylophyllene Oxide -PRECURSORMZ: 205.1597747802734 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O -Ontology: Epoxides -INCHIKEY: AMTSLHRSERHBCF-IBQNZTRDSA-N -SMILES: O1C2CC(=C)C3CC(C)(C)C3CCC12C -RETENTIONTIME: -CCS: 153.8447657 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01249 320 -61.98699 350 -72.99174 80 -79.95606 690 -80.96387 80 -87.00745 110 -89.92435 60 -90.92229 140 -91.93012 70 -121.91441 110 -143.04918 1000 -145.88971 70 -161.89302 240 -162.8925 650 -164.89455 220 -205.15924 370 -207.01154 390 - -NAME: 4-Hydroxy-6-Methylpyran-2-One -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: NSYSSMYQPLSPOD-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1)C -RETENTIONTIME: -CCS: 119.563427 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -81.03324 1000 -82.0366 60 -125.02322 80 - -NAME: 4-Hydroxy-6-Methylpyran-2-One -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: NSYSSMYQPLSPOD-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1)C -RETENTIONTIME: -CCS: 119.563427 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -81.03323 1000 -82.03661 60 - -NAME: 4-Hydroxy-6-Methylpyran-2-One -PRECURSORMZ: 125.0244140625 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: NSYSSMYQPLSPOD-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(O)=C1)C -RETENTIONTIME: -CCS: 119.563427 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -81.03323 1000 -82.03663 60 -83.01252 100 - -NAME: Carnitine (Dl) Hydrochloride -PRECURSORMZ: 196.0745849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16ClNO3 -Ontology: Carnitines -INCHIKEY: JXXCENBLGFBQJM-UHFFFAOYSA-N -SMILES: Cl.O=C([O-])CC(O)C[N+](C)(C)C -RETENTIONTIME: -CCS: 137.3060043 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01247 400 -146.08116 1000 -147.08446 50 -160.84114 310 -162.83812 180 -165.01836 210 -180.04198 610 -181.04539 60 -195.06564 70 -195.81041 120 -197.80739 140 - -NAME: Carnitine (Dl) Hydrochloride -PRECURSORMZ: 196.0745849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16ClNO3 -Ontology: Carnitines -INCHIKEY: JXXCENBLGFBQJM-UHFFFAOYSA-N -SMILES: Cl.O=C([O-])CC(O)C[N+](C)(C)C -RETENTIONTIME: -CCS: 137.3060043 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.01247 1000 -146.08115 760 -160.84113 740 -162.83817 470 -165.01845 910 -166.02176 70 -180.04208 660 -181.04533 60 -195.81042 80 -197.80722 90 - -NAME: Carnitine (Dl) Hydrochloride -PRECURSORMZ: 196.0745849609375 -PRECURSORTYPE: [M-H]- -FORMULA: C7H16ClNO3 -Ontology: Carnitines -INCHIKEY: JXXCENBLGFBQJM-UHFFFAOYSA-N -SMILES: Cl.O=C([O-])CC(O)C[N+](C)(C)C -RETENTIONTIME: -CCS: 137.3060043 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.01247 800 -109.02832 80 -137.0233 520 -160.84113 600 -162.83821 360 -165.01842 1000 -166.02182 80 -180.04225 50 - -NAME: Coralyne Chloride -PRECURSORMZ: 398.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22ClNO4 -Ontology: Isoquinolines and derivatives -INCHIKEY: PDYBUYVOPAJLKP-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=C2C=C[N+]=3C(=CC=4C=C(OC)C(OC)=CC4C3C)C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -59.01247 690 -61.98697 140 -81.03323 80 -83.0489 670 -89.02311 590 -90.02646 90 -92.92672 460 -94.92376 80 -96.95889 130 -121.02831 450 -141.01572 50 -171.10175 100 -213.87665 60 -218.06073 80 -255.23299 200 -264.10315 90 -265.10641 50 -294.07709 210 -295.08054 150 -307.04852 310 -308.05215 180 -308.09305 300 -309.09625 240 -321.06421 90 -322.07205 840 -323.07535 690 -324.07803 100 -336.08768 310 -337.09134 310 -339.19995 1000 -340.20312 190 -396.39291 110 -397.22574 460 -398.22934 100 -398.96985 120 - -NAME: Coralyne Chloride -PRECURSORMZ: 398.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22ClNO4 -Ontology: Isoquinolines and derivatives -INCHIKEY: PDYBUYVOPAJLKP-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=C2C=C[N+]=3C(=CC=4C=C(OC)C(OC)=CC4C3C)C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -59.01247 980 -61.98699 170 -81.03326 170 -83.0489 650 -89.02311 590 -92.92669 430 -94.92372 60 -96.95879 600 -121.02827 390 -171.10172 80 -183.01151 50 -213.86739 130 -213.87936 170 -218.06065 70 -255.23305 210 -264.03012 90 -278.04575 140 -279.05255 170 -280.05701 60 -292.02515 120 -293.06931 180 -294.07483 180 -295.08002 70 -306.04056 70 -307.04861 730 -308.05188 480 -308.09299 120 -309.09616 100 -321.06393 200 -322.07101 440 -323.07538 310 -336.08777 70 -337.09116 110 -339.19986 1000 -340.20322 190 -397.22629 220 -398.97025 90 - -NAME: Coralyne Chloride -PRECURSORMZ: 398.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22ClNO4 -Ontology: Isoquinolines and derivatives -INCHIKEY: PDYBUYVOPAJLKP-UHFFFAOYSA-M -SMILES: [Cl-].O(C=1C=C2C=C[N+]=3C(=CC=4C=C(OC)C(OC)=CC4C3C)C2=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01247 1000 -61.98698 220 -79.95604 230 -81.03324 390 -83.04891 340 -89.02313 360 -92.92677 270 -96.95881 730 -121.02825 100 -183.01135 950 -197.02721 190 -236.03528 310 -237.03857 150 -248.03532 60 -263.02191 60 -264.03018 840 -265.03372 480 -278.04568 480 -279.04974 380 -292.02502 410 -293.02875 250 -306.04077 120 -307.04706 270 -308.05206 140 -339.19968 150 - -NAME: Perseitol Heptaacetate -PRECURSORMZ: 505.1562805175781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O14 -Ontology: Monosaccharides -INCHIKEY: UZIIHSGPIUZAET-UHFFFAOYSA-N -SMILES: O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -59.01246 460 -61.98696 290 -89.0231 110 -89.04148 570 -99.9245 80 -116.97124 50 -213.07941 150 -213.09235 110 -220.14651 60 -221.1544 290 -223.02789 270 -225.00728 130 -236.10522 410 -282.99512 640 -283.26443 50 -283.99551 110 -284.97461 1000 -293.17847 140 -325.18457 60 -342.96207 90 -357.01395 270 -358.01459 80 -358.99326 80 -377.00372 80 -415.00159 470 -416.00195 150 -416.97903 60 -505.05176 60 -505.13391 130 - -NAME: Perseitol Heptaacetate -PRECURSORMZ: 505.1562805175781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O14 -Ontology: Monosaccharides -INCHIKEY: UZIIHSGPIUZAET-UHFFFAOYSA-N -SMILES: O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01245 630 -61.98697 410 -81.03323 60 -89.02305 140 -89.04149 600 -96.95878 120 -99.92445 140 -213.08414 300 -220.14636 170 -221.1544 410 -223.02782 330 -225.00722 120 -236.10526 370 -266.96402 140 -268.94324 240 -282.99512 670 -283.99542 70 -284.97455 1000 -293.17926 60 -342.96152 240 -357.01379 240 -358.99295 50 -398.97025 80 -415.00146 280 -416.00192 90 - -NAME: Perseitol Heptaacetate -PRECURSORMZ: 505.1562805175781 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O14 -Ontology: Monosaccharides -INCHIKEY: UZIIHSGPIUZAET-UHFFFAOYSA-N -SMILES: O=C(OCC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01246 840 -61.98698 570 -74.98947 120 -79.95599 100 -81.03326 60 -89.02314 110 -89.04151 510 -93.00005 230 -96.95876 360 -99.92454 210 -115.91945 90 -125.89127 140 -149.00848 70 -183.01138 90 -208.97575 270 -210.95493 70 -219.80383 50 -219.8138 60 -220.14665 230 -221.15427 420 -223.02821 140 -266.9639 480 -268.94312 1000 -269.94272 60 -282.99545 120 -284.97437 230 -342.96161 360 -390.99301 90 - -NAME: Caryophyllene [T(-)] -PRECURSORMZ: 189.1648712158203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22 -Ontology: Branched unsaturated hydrocarbons -INCHIKEY: INOSMXBKABLUIL-CHWSQXEVSA-N -SMILES: C=C1CC=C(C)CCC2C1CC2(C)C -RETENTIONTIME: -CCS: 148.8030857 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01247 190 -61.98698 150 -83.01246 50 -87.00742 130 -89.02309 60 -97.06458 60 -99.92451 170 -115.91952 60 -117.03336 250 -121.02829 270 -125.096 780 -126.09935 340 -128.87029 1000 -129.0545 60 -129.86903 60 -130.86732 610 -141.86699 60 -143.89377 870 -144.86523 140 -145.89087 600 -187.09686 250 -187.88391 110 -188.10025 140 -188.85579 60 -189.11301 60 -189.12769 560 -189.8535 100 -189.88098 70 -190.1312 80 -191.10713 70 - -NAME: Caryophyllene [T(-)] -PRECURSORMZ: 189.1648712158203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22 -Ontology: Branched unsaturated hydrocarbons -INCHIKEY: INOSMXBKABLUIL-CHWSQXEVSA-N -SMILES: C=C1CC=C(C)CCC2C1CC2(C)C -RETENTIONTIME: -CCS: 148.8030857 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.0332 50 -59.01247 200 -61.98698 110 -87.0074 80 -97.06459 70 -99.92451 130 -117.03335 190 -121.02827 120 -125.09598 380 -126.09935 180 -128.8703 1000 -130.86732 610 -143.89377 260 -144.86522 100 -145.89087 190 -189.1277 330 -189.85355 70 - -NAME: Caryophyllene [T(-)] -PRECURSORMZ: 189.1648712158203 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22 -Ontology: Branched unsaturated hydrocarbons -INCHIKEY: INOSMXBKABLUIL-CHWSQXEVSA-N -SMILES: C=C1CC=C(C)CCC2C1CC2(C)C -RETENTIONTIME: -CCS: 148.8030857 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.03319 50 -59.01247 260 -61.98696 130 -99.92454 170 -117.03338 180 -125.09599 60 -128.8703 1000 -130.86732 630 -189.12769 90 - -NAME: Harmaline -PRECURSORMZ: 213.1033325195312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O -Ontology: Harmala alkaloids -INCHIKEY: QJOZJXNKVMFAET-UHFFFAOYSA-N -SMILES: N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C -RETENTIONTIME: -CCS: 154.6283255 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -198.0791 1000 -199.08267 120 -213.10271 170 - -NAME: Harmaline -PRECURSORMZ: 213.1033325195312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O -Ontology: Harmala alkaloids -INCHIKEY: QJOZJXNKVMFAET-UHFFFAOYSA-N -SMILES: N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C -RETENTIONTIME: -CCS: 154.6283255 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.07164 110 -198.07927 1000 -199.08282 130 - -NAME: Harmaline -PRECURSORMZ: 213.1033325195312 -PRECURSORTYPE: [M-H]- -FORMULA: C13H14N2O -Ontology: Harmala alkaloids -INCHIKEY: QJOZJXNKVMFAET-UHFFFAOYSA-N -SMILES: N1=C2C=C(OC)C=CC2=C3C1=C(NCC3)C -RETENTIONTIME: -CCS: 154.6283255 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.07135 1000 -198.07941 680 -199.08278 90 - -NAME: Quebrachitol -PRECURSORMZ: 193.0717620849609 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14O6 -Ontology: Cyclohexanols -INCHIKEY: DSCFFEYYQKSRSV-UHFFFAOYSA-N -SMILES: OC1C(O)C(O)C(OC)C(O)C1O -RETENTIONTIME: -CCS: 137.0511066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 90 -71.01249 70 -73.02814 100 -83.0125 50 -85.02818 190 -87.00742 70 -99.0075 70 -101.02313 100 -125.02322 100 -161.04454 1000 -162.04788 60 -180.04193 60 -193.07109 50 - -NAME: Quebrachitol -PRECURSORMZ: 193.0717620849609 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14O6 -Ontology: Cyclohexanols -INCHIKEY: DSCFFEYYQKSRSV-UHFFFAOYSA-N -SMILES: OC1C(O)C(O)C(OC)C(O)C1O -RETENTIONTIME: -CCS: 137.0511066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -55.01753 90 -57.03319 90 -59.01246 280 -69.03323 80 -71.01248 210 -73.02814 310 -83.0125 150 -85.02817 490 -87.00741 210 -97.02819 110 -99.0075 240 -101.02314 210 -113.02319 90 -125.02322 220 -141.01825 80 -161.04451 1000 -162.04788 60 -165.01831 100 -180.04184 80 - -NAME: Quebrachitol -PRECURSORMZ: 193.0717620849609 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14O6 -Ontology: Cyclohexanols -INCHIKEY: DSCFFEYYQKSRSV-UHFFFAOYSA-N -SMILES: OC1C(O)C(O)C(OC)C(O)C1O -RETENTIONTIME: -CCS: 137.0511066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -55.01754 370 -57.0332 270 -59.01247 900 -69.03322 330 -71.01249 800 -72.99176 70 -73.02813 690 -79.01757 80 -83.01253 300 -85.02817 1000 -85.9996 80 -87.00745 520 -95.01255 160 -97.02826 340 -99.00749 690 -101.02317 230 -111.00752 70 -113.02319 160 -124.01538 150 -125.02322 210 -137.02327 160 -141.01822 50 -161.04449 260 -165.01837 330 - -NAME: Tomatine -PRECURSORMZ: 1032.5384521484377 -PRECURSORTYPE: [M-H]- -FORMULA: C50H83NO21 -Ontology: Steroidal saponins -INCHIKEY: REJLGAUYTKNVJM-SGXCCWNXSA-N -SMILES: OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.9391144 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -73.02814 50 -85.02816 140 -87.00743 90 -89.02311 140 -95.01254 70 -97.02822 80 -101.02316 270 -113.02321 380 -125.02322 100 -143.03387 150 -161.04451 220 -576.39124 1000 -577.39465 300 -738.44415 80 - -NAME: Tomatine -PRECURSORMZ: 1032.5384521484377 -PRECURSORTYPE: [M-H]- -FORMULA: C50H83NO21 -Ontology: Steroidal saponins -INCHIKEY: REJLGAUYTKNVJM-SGXCCWNXSA-N -SMILES: OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.9391144 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -73.02814 220 -83.01251 170 -85.02817 640 -85.99963 60 -87.00747 250 -89.02312 240 -95.01254 240 -97.02824 270 -99.0075 110 -101.02317 930 -113.0232 1000 -125.02322 230 -143.03383 170 -161.04449 350 -576.39038 330 -577.39417 100 - -NAME: Tomatine -PRECURSORMZ: 1032.5384521484377 -PRECURSORTYPE: [M-H]- -FORMULA: C50H83NO21 -Ontology: Steroidal saponins -INCHIKEY: REJLGAUYTKNVJM-SGXCCWNXSA-N -SMILES: OCC1OC(OC2C(OC(CO)C(O)C2OC3OCC(O)C(O)C3O)OC4C(O)C(O)C(OC5CCC6(C)C(CCC7C6CCC8(C)C7CC9OC%10(NCC(C)CC%10)C(C)C98)C5)OC4CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 281.9391144 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -73.02812 160 -83.01248 230 -85.02817 1000 -85.9996 100 -87.00747 280 -95.01254 290 -97.0282 240 -99.0075 70 -101.02319 300 -113.02321 370 -125.02324 80 - -NAME: 18-Aminoabieta-8,11,13-Triene Sulfate -PRECURSORMZ: 382.2057495117188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H33NO4S -Ontology: Diterpenoids -INCHIKEY: FDYFHDKFDSGDKM-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.NCC1(C)CCCC2(C3=CC=C(C=C3CCC21)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01246 220 -61.98696 620 -79.95602 70 -83.04888 140 -94.97949 60 -96.95878 1000 -99.9245 50 -238.87852 50 -255.23279 110 -260.87317 740 -262.86841 70 -283.26416 170 -303.19641 80 -337.3475 50 -338.25012 70 -381.13745 200 -381.22977 360 -381.24841 390 -381.37332 170 -382.20639 100 -382.23016 50 -382.25018 100 -383.15344 380 -383.1893 110 -383.35361 70 -384.15823 50 -384.21942 70 - -NAME: 18-Aminoabieta-8,11,13-Triene Sulfate -PRECURSORMZ: 382.2057495117188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H33NO4S -Ontology: Diterpenoids -INCHIKEY: FDYFHDKFDSGDKM-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.NCC1(C)CCCC2(C3=CC=C(C=C3CCC21)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01246 120 -61.98696 290 -79.95604 100 -83.04889 60 -96.95877 1000 -118.94083 70 -260.87335 270 -381.25003 170 -383.15411 80 - -NAME: 18-Aminoabieta-8,11,13-Triene Sulfate -PRECURSORMZ: 382.2057495117188 -PRECURSORTYPE: [M-H]- -FORMULA: C20H33NO4S -Ontology: Diterpenoids -INCHIKEY: FDYFHDKFDSGDKM-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.NCC1(C)CCCC2(C3=CC=C(C=C3CCC21)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01245 80 -61.98696 220 -79.95602 200 -95.95097 80 -96.95877 1000 -118.94086 240 -253.09026 110 - -NAME: Aloin -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Anthracenes -INCHIKEY: AFHJQYHRLPMKHU-WEZNYRQKSA-N -SMILES: O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)CO)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.2514914 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -59.01247 240 -61.98697 380 -231.06604 150 -232.0694 220 -233.07152 70 -252.04262 60 -253.05048 150 -254.05812 90 -255.06615 220 -268.03775 500 -269.04126 220 -269.08191 210 -297.07672 440 -298.08011 80 -299.05615 160 -315.03323 60 -333.04401 50 -352.11215 60 -359.02319 50 -416.98019 60 -417.06555 100 -417.11929 80 -417.21082 1000 -418.21408 240 -418.95844 80 - -NAME: Aloin -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Anthracenes -INCHIKEY: AFHJQYHRLPMKHU-WEZNYRQKSA-N -SMILES: O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)CO)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.2514914 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01246 380 -61.98696 670 -96.95876 60 -203.07071 180 -204.07422 240 -213.05519 90 -213.75037 50 -213.75496 50 -231.06596 180 -232.06929 240 -233.07124 70 -252.04283 70 -253.05042 280 -254.05803 180 -255.06616 310 -268.03772 810 -268.94296 50 -269.04138 370 -269.08191 790 -270.08533 120 -271.06113 170 -281.04553 70 -289.05402 630 -290.06055 220 -291.03348 140 -297.07672 280 -299.05603 170 -315.03333 150 -322.0513 80 -333.04404 70 -416.98065 60 -417.2106 1000 -418.21393 250 -418.95963 70 - -NAME: Aloin -PRECURSORMZ: 417.1191101074219 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: Anthracenes -INCHIKEY: AFHJQYHRLPMKHU-WEZNYRQKSA-N -SMILES: O=C1C=2C(O)=CC=CC2C(C3=CC(=CC(O)=C13)CO)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.2514914 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01246 220 -61.98696 480 -203.07077 160 -204.0742 180 -212.04723 50 -225.05545 70 -227.07088 60 -253.05046 120 -254.05795 80 -255.06564 50 -268.03769 140 -269.04288 80 -269.08191 210 -275.03836 110 -289.05402 1000 -290.05753 160 - -NAME: Triacetylresveratrol -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Stilbenes -INCHIKEY: PDAYUJSOJIMKIS-SNAWJCMRSA-N -SMILES: O=C(OC1=CC=C(C=C1)C=CC=2C=C(OC(=O)C)C=C(OC(=O)C)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -269.04559 1000 -269.08109 80 -270.04904 150 -311.05618 540 -311.09052 70 -312.0596 100 - -NAME: Triacetylresveratrol -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Stilbenes -INCHIKEY: PDAYUJSOJIMKIS-SNAWJCMRSA-N -SMILES: O=C(OC1=CC=C(C=C1)C=CC=2C=C(OC(=O)C)C=C(OC(=O)C)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.04572 1000 -270.04898 160 -311.05643 70 - -NAME: Triacetylresveratrol -PRECURSORMZ: 353.1030578613281 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O6 -Ontology: Stilbenes -INCHIKEY: PDAYUJSOJIMKIS-SNAWJCMRSA-N -SMILES: O=C(OC1=CC=C(C=C1)C=CC=2C=C(OC(=O)C)C=C(OC(=O)C)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.95881 50 -225.05539 490 -226.05865 70 -241.05054 140 -269.04568 1000 -270.04898 150 - -NAME: Harmol Hydrochloride -PRECURSORMZ: 197.0720367431641 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2O -Ontology: Harmala alkaloids -INCHIKEY: LBBJNGFCXDOYMQ-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(=C1)NC=3C2C=CNC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.84114 50 -197.07143 1000 -198.07495 120 - -NAME: Harmol Hydrochloride -PRECURSORMZ: 197.0720367431641 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2O -Ontology: Harmala alkaloids -INCHIKEY: LBBJNGFCXDOYMQ-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(=C1)NC=3C2C=CNC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -160.84111 70 -162.83813 50 -182.04773 90 -196.06367 60 -197.07144 1000 -198.075 130 - -NAME: Harmol Hydrochloride -PRECURSORMZ: 197.0720367431641 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10N2O -Ontology: Harmala alkaloids -INCHIKEY: LBBJNGFCXDOYMQ-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(=C1)NC=3C2C=CNC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -154.0527 80 -160.84116 150 -162.83824 110 -168.06845 140 -169.07651 180 -182.04776 710 -183.05125 80 -196.06363 670 -197.07153 1000 -198.07503 120 - -NAME: Anabasamine Hydrochloride -PRECURSORMZ: 288.1272888183594 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20ClN3 -Ontology: Bipyridines and oligopyridines -INCHIKEY: PFWHFUPRJSEODI-UHFFFAOYSA-N -SMILES: Cl.N1=CC=CC(=C1)C=2N=CC(=CC2)C3N(C)CCCC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.01242 310 -83.0489 60 -94.92374 70 -170.8828 250 -171.8877 190 -172.87975 60 -173.88487 70 -182.09264 60 -184.98573 80 -226.99701 60 -228.84206 170 -230.83888 90 -232.92424 80 -256.961 1000 -257.96097 110 -270.92255 80 -274.9718 70 -286.91742 50 -288.8967 130 -288.98746 320 -306.94357 60 - -NAME: Anabasamine Hydrochloride -PRECURSORMZ: 288.1272888183594 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20ClN3 -Ontology: Bipyridines and oligopyridines -INCHIKEY: PFWHFUPRJSEODI-UHFFFAOYSA-N -SMILES: Cl.N1=CC=CC(=C1)C=2N=CC(=CC2)C3N(C)CCCC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01247 340 -61.98697 140 -83.0489 80 -94.92376 70 -170.8828 460 -171.88771 140 -172.87962 110 -184.98587 130 -226.95009 180 -228.84204 50 -232.92413 50 -244.96091 180 -256.96106 1000 -257.96091 110 -268.94342 50 -270.92264 130 -288.89679 130 - -NAME: Anabasamine Hydrochloride -PRECURSORMZ: 288.1272888183594 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20ClN3 -Ontology: Bipyridines and oligopyridines -INCHIKEY: PFWHFUPRJSEODI-UHFFFAOYSA-N -SMILES: Cl.N1=CC=CC(=C1)C=2N=CC(=CC2)C3N(C)CCCC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -59.01247 540 -61.98697 450 -81.03324 60 -83.0489 100 -94.92375 80 -134.89352 50 -170.88281 1000 -170.97026 220 -171.88783 60 -172.8797 230 -182.97784 180 -184.98605 90 -194.92366 120 -196.93933 110 -212.93443 670 -213.93385 60 -214.9137 170 -214.95024 100 -226.95009 580 -227.94981 50 -230.94513 250 -244.96104 340 -256.96109 300 -258.88605 90 -268.94345 70 -270.92264 220 -287.88925 50 -288.89697 80 - -NAME: Gyromitrin -PRECURSORMZ: 99.05638122558594 -PRECURSORTYPE: [M-H]- -FORMULA: C4H8N2O -Ontology: N-alkylated hydrazones -INCHIKEY: IMAGWKUTFZRWSB-HWKANZROSA-N -SMILES: O=CN(N=CC)C -RETENTIONTIME: -CCS: 125.1501431 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95605 70 -96.95879 1000 -98.95462 250 -99.92453 110 -100.93234 130 -115.91952 310 - -NAME: Gyromitrin -PRECURSORMZ: 99.05638122558594 -PRECURSORTYPE: [M-H]- -FORMULA: C4H8N2O -Ontology: N-alkylated hydrazones -INCHIKEY: IMAGWKUTFZRWSB-HWKANZROSA-N -SMILES: O=CN(N=CC)C -RETENTIONTIME: -CCS: 125.1501431 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95604 70 -96.95879 1000 -98.95461 250 -99.92451 100 -100.93233 110 -115.9195 310 - -NAME: Gyromitrin -PRECURSORMZ: 99.05638122558594 -PRECURSORTYPE: [M-H]- -FORMULA: C4H8N2O -Ontology: N-alkylated hydrazones -INCHIKEY: IMAGWKUTFZRWSB-HWKANZROSA-N -SMILES: O=CN(N=CC)C -RETENTIONTIME: -CCS: 125.1501431 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95602 170 -81.95181 50 -96.95885 1000 -98.95461 260 -99.92453 180 -100.93234 120 -115.91946 170 - -NAME: Conessine -PRECURSORMZ: 355.3118591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40N2 -Ontology: Conanine-type alkaloids -INCHIKEY: GPLGAQQQNWMVMM-MYAJQUOBSA-N -SMILES: C1=C2CC(N(C)C)CCC2(C)C3CCC45CN(C)C(C)C5CCC4C3C1 -RETENTIONTIME: -CCS: 195.3736829 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01248 170 -61.987 530 -75.02585 60 -78.98457 50 -83.04892 180 -89.02312 200 -89.04153 200 -94.97949 60 -96.95882 490 -99.92447 50 -115.91946 50 -121.02826 60 -128.03413 80 -129.05449 60 -228.96594 120 -264.99854 60 -266.96399 90 -272.82928 50 -282.99527 140 -284.97467 180 -297.15298 120 -309.31638 90 -340.98242 70 -353.34286 340 -354.20404 310 -354.22189 160 -354.34622 260 -355.03491 60 -355.19525 140 -355.32202 130 -357.01413 1000 -358.99359 890 -375.02478 160 - -NAME: Conessine -PRECURSORMZ: 355.3118591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40N2 -Ontology: Conanine-type alkaloids -INCHIKEY: GPLGAQQQNWMVMM-MYAJQUOBSA-N -SMILES: C1=C2CC(N(C)C)CCC2(C)C3CCC45CN(C)C(C)C5CCC4C3C1 -RETENTIONTIME: -CCS: 195.3736829 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01249 330 -61.98699 750 -75.02586 50 -79.95606 60 -81.03324 60 -83.0489 220 -89.02315 260 -89.04153 340 -94.97955 100 -96.95882 1000 -98.95466 110 -99.92454 130 -115.91955 80 -128.03416 120 -130.08623 50 -208.97592 110 -214.38139 150 -228.96588 110 -266.96408 250 -272.82932 60 -282.99533 360 -284.97461 240 -297.15286 150 -309.31653 180 -339.00327 60 -340.98264 270 -353.34268 150 -354.20236 160 -354.22009 230 -354.3461 130 -355.19489 100 -357.01416 380 -358.99344 830 - -NAME: Conessine -PRECURSORMZ: 355.3118591308594 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40N2 -Ontology: Conanine-type alkaloids -INCHIKEY: GPLGAQQQNWMVMM-MYAJQUOBSA-N -SMILES: C1=C2CC(N(C)C)CCC2(C)C3CCC45CN(C)C(C)C5CCC4C3C1 -RETENTIONTIME: -CCS: 195.3736829 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01248 280 -61.98699 640 -73.01019 50 -74.98946 100 -79.95603 220 -81.03326 100 -83.0489 120 -89.02314 130 -89.0416 150 -93.00005 140 -94.97958 80 -96.95884 1000 -98.95462 130 -99.92458 140 -115.91954 70 -183.01147 220 -197.02727 150 -208.97583 260 -210.95515 130 -266.96402 370 -268.94315 200 -282.9953 200 -284.9744 70 - -NAME: Chrysanthemic Acid -PRECURSORMZ: 167.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: XLOPRKKSAJMMEW-UHFFFAOYSA-N -SMILES: O=C(O)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 139.0941806 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.10672 1000 -168.11012 110 - -NAME: Chrysanthemic Acid -PRECURSORMZ: 167.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: XLOPRKKSAJMMEW-UHFFFAOYSA-N -SMILES: O=C(O)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 139.0941806 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.10684 1000 -168.11011 110 - -NAME: Chrysanthemic Acid -PRECURSORMZ: 167.1077423095703 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16O2 -Ontology: Monocyclic monoterpenoids -INCHIKEY: XLOPRKKSAJMMEW-UHFFFAOYSA-N -SMILES: O=C(O)C1C(C=C(C)C)C1(C)C -RETENTIONTIME: -CCS: 139.0941806 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 126 -51.09544 90 -51.1965 100 -51.46083 100 -51.8146 100 -52.4875 100 -52.70052 80 -53.03234 70 -53.3056 80 -53.40128 80 -53.4912 80 -54.11288 80 -54.28329 90 -54.78733 80 -55.14372 90 -55.19867 100 -55.27873 80 -55.49702 100 -56.9399 90 -56.97177 80 -57.06677 90 -57.43612 90 -58.72164 100 -59.30178 70 -59.38428 90 -59.4467 90 -60.67886 90 -62.37851 70 -62.45847 90 -62.5979 120 -62.71259 60 -63.2274 70 -64.68738 90 -67.4938 120 -67.99041 90 -68.76143 90 -69.69283 80 -70.25954 80 -70.35219 70 -71.7097 100 -72.66059 90 -73.22073 120 -73.25577 120 -73.28691 110 -73.84338 100 -75.83295 120 -77.17918 80 -77.2039 90 -77.55685 130 -78.54008 80 -80.10799 80 -80.52936 70 -80.94457 110 -81.41967 110 -82.53981 120 -83.064 80 -83.76325 120 -84.88422 140 -85.05781 130 -85.34116 100 -86.62003 130 -86.67111 60 -88.13756 100 -88.63448 90 -89.23029 90 -90.11105 90 -90.4295 100 -92.04514 80 -93.31735 100 -93.77486 100 -94.88997 130 -98.23902 80 -98.49365 80 -98.59566 60 -100.44592 110 -101.28906 70 -101.66441 110 -103.45261 90 -105.45338 90 -105.52337 70 -106.91068 200 -107.31526 90 -110.52335 120 -111.67706 110 -112.62635 60 -112.89422 80 -113.45485 80 -113.49457 110 -114.66542 110 -115.31731 110 -115.54694 90 -116.11761 100 -120.22453 100 -121.02359 100 -122.29594 70 -129.16362 80 -129.23058 110 -130.43736 90 -133.64877 100 -137.09424 130 -137.23318 80 -137.25574 100 -140.53712 100 -145.40486 100 -147.89143 80 -148.65236 130 -149.00842 460 -150.98779 100 -152.3483 100 -157.01831 90 -157.73041 90 -157.92491 90 -158.89845 100 -160.58925 60 -162.11043 100 -163.69728 90 -164.7365 80 -167.10664 1000 -167.57518 80 -167.97563 90 -167.99777 120 -174.0956 100 -174.2225 90 -181.86877 140 -188.25107 90 -188.97635 100 -189.21338 140 - -NAME: Lagochilin -PRECURSORMZ: 355.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O5 -Ontology: -INCHIKEY: XYPPDQHBNJURHU-RHFXQVJCSA-N -SMILES: OCCC1(OC2(CC1)C(C)CCC3C(C)(CO)C(O)CCC32C)CO -RETENTIONTIME: -CCS: 185.5332933 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -57.0332 60 -59.01246 110 -61.98697 930 -78.9846 60 -83.04888 230 -85.0645 50 -89.0231 380 -89.04149 70 -96.95878 210 -97.06458 280 -123.08034 340 -129.05452 70 -207.13855 320 -209.15416 120 -214.36745 80 -239.16508 1000 -240.16841 150 -242.1759 60 -255.23276 60 -264.15823 70 -269.12158 80 -283.15518 60 -297.15295 420 -298.15616 50 -309.31653 90 -353.19736 110 -353.21881 550 -353.34265 100 -354.20053 180 -354.22256 700 -355.1951 150 -355.2164 110 -355.32193 300 -356.32544 60 -357.01401 480 -358.99338 420 -375.02466 80 - -NAME: Lagochilin -PRECURSORMZ: 355.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O5 -Ontology: -INCHIKEY: XYPPDQHBNJURHU-RHFXQVJCSA-N -SMILES: OCCC1(OC2(CC1)C(C)CCC3C(C)(CO)C(O)CCC32C)CO -RETENTIONTIME: -CCS: 185.5332933 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -57.03322 100 -59.01249 130 -61.98696 1000 -79.95609 60 -83.04889 300 -85.06458 110 -89.0231 370 -89.04148 70 -96.95879 660 -97.06456 210 -98.95461 70 -123.08034 460 -183.01131 150 -197.02719 140 -207.1385 410 -209.15424 150 -214.36848 130 -239.16516 320 -266.96384 90 -269.12161 60 -282.99503 110 -297.15295 430 -309.3165 110 -340.98254 70 -353.21759 470 -354.22119 650 -355.19388 80 -355.21524 100 -355.32245 80 -357.01382 120 -358.99353 300 - -NAME: Lagochilin -PRECURSORMZ: 355.2489929199219 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O5 -Ontology: -INCHIKEY: XYPPDQHBNJURHU-RHFXQVJCSA-N -SMILES: OCCC1(OC2(CC1)C(C)CCC3C(C)(CO)C(O)CCC32C)CO -RETENTIONTIME: -CCS: 185.5332933 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.03321 60 -59.01248 140 -61.98696 1000 -79.95602 250 -81.03321 80 -83.0489 320 -85.06453 180 -89.02311 160 -96.95879 750 -97.06454 110 -98.95461 130 -123.08034 320 -137.09602 130 -183.01132 740 -197.02708 650 -198.0303 170 -199.0229 50 -207.1385 60 -208.97575 110 -266.96381 140 -282.995 100 -297.15311 70 - -NAME: Rhetsinine -PRECURSORMZ: 318.1247863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O2 -Ontology: Beta carbolines -INCHIKEY: RAEOYMOPVHBBKE-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1NC)N2C(=O)C=3NC=4C=CC=CC4C3CC2 -RETENTIONTIME: -CCS: 184.7483154 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -142.06506 60 -167.06058 150 -185.0713 190 -272.11938 240 -273.1228 180 -274.13516 1000 -275.1384 190 - -NAME: Rhetsinine -PRECURSORMZ: 318.1247863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O2 -Ontology: Beta carbolines -INCHIKEY: RAEOYMOPVHBBKE-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1NC)N2C(=O)C=3NC=4C=CC=CC4C3CC2 -RETENTIONTIME: -CCS: 184.7483154 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -79.956 80 -92.04925 230 -106.06496 80 -116.04938 50 -118.06501 80 -141.04466 60 -142.06509 160 -154.05258 100 -155.06065 100 -167.06046 300 -169.07623 120 -181.07678 60 -185.07129 490 -256.08789 340 -257.09216 200 -258.10013 60 -272.11942 220 -273.12296 180 -274.13504 1000 -275.13855 180 - -NAME: Rhetsinine -PRECURSORMZ: 318.1247863769531 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O2 -Ontology: Beta carbolines -INCHIKEY: RAEOYMOPVHBBKE-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1NC)N2C(=O)C=3NC=4C=CC=CC4C3CC2 -RETENTIONTIME: -CCS: 184.7483154 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -79.95602 170 -92.04925 530 -106.06496 130 -116.04937 240 -118.06502 220 -118.94087 60 -130.06505 100 -141.04466 160 -142.06511 410 -154.05263 280 -155.06082 150 -167.06047 490 -169.07617 130 -185.0713 560 -186.07463 70 -256.08792 1000 -257.09152 630 -258.10501 110 -274.13525 70 - -NAME: Lappaconitine -PRECURSORMZ: 583.302490234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H44N2O8 -Ontology: Lappaconitine-type diterpenoid alkaloids -INCHIKEY: NWBWCXBPKTTZNQ-BAERZWJTSA-N -SMILES: O=C(OC12CN(CC)C3C4CC1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5(O)C6OC)C=7C=CC=CC7N=C(O)C -RETENTIONTIME: -CCS: 218.7299395 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -116.04935 250 -160.03935 1000 -161.04276 80 -422.25479 70 - -NAME: Lappaconitine -PRECURSORMZ: 583.302490234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H44N2O8 -Ontology: Lappaconitine-type diterpenoid alkaloids -INCHIKEY: NWBWCXBPKTTZNQ-BAERZWJTSA-N -SMILES: O=C(OC12CN(CC)C3C4CC1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5(O)C6OC)C=7C=CC=CC7N=C(O)C -RETENTIONTIME: -CCS: 218.7299395 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -116.04935 870 -117.0527 60 -160.03935 1000 -161.04277 90 - -NAME: Lappaconitine -PRECURSORMZ: 583.302490234375 -PRECURSORTYPE: [M-H]- -FORMULA: C32H44N2O8 -Ontology: Lappaconitine-type diterpenoid alkaloids -INCHIKEY: NWBWCXBPKTTZNQ-BAERZWJTSA-N -SMILES: O=C(OC12CN(CC)C3C4CC1C3(C(OC)CC2)C5CC6C(OC)CC4(O)C5(O)C6OC)C=7C=CC=CC7N=C(O)C -RETENTIONTIME: -CCS: 218.7299395 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -116.04935 1000 -117.0527 80 -160.03938 170 - -NAME: Amygdalin -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: XUCIJNAGGSZNQT-KDDLJKRCSA-N -SMILES: N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 198.2561831 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 1000 -71.01249 810 -73.02813 130 -83.01253 50 -85.02816 140 -89.02312 530 -95.01255 50 -97.02823 80 -101.02316 570 -113.02321 340 -119.03377 190 -125.02322 220 -131.03645 70 -143.03386 80 -161.04449 200 - -NAME: Amygdalin -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: XUCIJNAGGSZNQT-KDDLJKRCSA-N -SMILES: N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 198.2561831 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 1000 -71.01248 730 -73.02814 140 -83.0125 60 -85.02818 210 -89.0231 250 -95.01257 60 -97.02816 70 -101.02314 340 -113.02316 220 -119.03376 50 -125.02322 140 -131.03673 60 - -NAME: Amygdalin -PRECURSORMZ: 456.151123046875 -PRECURSORTYPE: [M-H]- -FORMULA: C20H27NO11 -Ontology: Cyanogenic glycosides -INCHIKEY: XUCIJNAGGSZNQT-KDDLJKRCSA-N -SMILES: N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 198.2561831 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -55.01754 70 -59.01246 1000 -69.03323 60 -71.0125 600 -73.02812 120 -83.0125 60 -85.02817 250 -97.02823 60 -101.02317 90 -113.02319 60 - -NAME: Azadirachtin -PRECURSORMZ: 719.2556762695312 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O16 -Ontology: Limonoids -INCHIKEY: FTNJWQUOZFUQQJ-NDAWSKJSSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C(=O)OC)COC3C(O)C(C)(C4C(O)(OCC14C32)C(=O)OC)C56OC6(C)C7CC5OC8OC=CC87O)C(=CC)C -RETENTIONTIME: -CCS: 250.081952 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -59.01247 530 -71.01251 150 -72.99178 160 -85.02819 150 -87.00745 100 -93.03329 60 -95.04894 70 -97.0282 90 -99.00751 490 -99.04386 1000 -101.02316 60 -109.02824 80 -111.04391 240 -113.02319 70 -121.02829 130 -121.06468 70 -123.04395 150 -125.02322 100 -127.03893 120 -137.05975 90 -139.03903 90 -149.0598 160 -151.03912 120 -165.05479 140 -167.03406 80 -177.05499 70 -185.09642 70 -193.04993 250 -194.0584 70 -199.07584 50 -211.06081 110 -213.09166 160 -229.08664 90 -273.07703 60 -385.12921 50 -491.15591 70 - -NAME: Azadirachtin -PRECURSORMZ: 719.2556762695312 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O16 -Ontology: Limonoids -INCHIKEY: FTNJWQUOZFUQQJ-NDAWSKJSSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C(=O)OC)COC3C(O)C(C)(C4C(O)(OCC14C32)C(=O)OC)C56OC6(C)C7CC5OC8OC=CC87O)C(=CC)C -RETENTIONTIME: -CCS: 250.081952 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01247 700 -71.01251 240 -72.99176 160 -83.04894 70 -85.02819 230 -93.03328 90 -95.04891 90 -97.02819 90 -99.0075 510 -99.04388 1000 -109.02827 80 -111.04396 270 -121.02831 170 -121.06464 80 -123.04394 180 -125.02319 90 -127.03891 80 -137.05968 70 -149.05974 150 -151.03899 80 -165.05473 110 -193.04984 100 -213.09154 80 - -NAME: Azadirachtin -PRECURSORMZ: 719.2556762695312 -PRECURSORTYPE: [M-H]- -FORMULA: C35H44O16 -Ontology: Limonoids -INCHIKEY: FTNJWQUOZFUQQJ-NDAWSKJSSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C(=O)OC)COC3C(O)C(C)(C4C(O)(OCC14C32)C(=O)OC)C56OC6(C)C7CC5OC8OC=CC87O)C(=CC)C -RETENTIONTIME: -CCS: 250.081952 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.01247 1000 -69.03323 70 -71.01247 430 -72.99178 120 -81.03323 90 -83.0489 130 -85.02816 240 -93.03326 250 -95.04894 190 -97.02816 60 -99.00749 330 -99.04387 660 -107.04899 60 -109.02821 80 -111.04389 150 -121.02822 230 -121.06463 90 -123.04395 120 -219.73746 50 - -NAME: Hematein -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 1-benzopyrans -INCHIKEY: HLUCICHZHWJHLL-UHFFFAOYSA-N -SMILES: O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2 -RETENTIONTIME: -CCS: 177.1801886 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05579 1000 -300.05936 170 - -NAME: Hematein -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 1-benzopyrans -INCHIKEY: HLUCICHZHWJHLL-UHFFFAOYSA-N -SMILES: O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2 -RETENTIONTIME: -CCS: 177.1801886 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -125.02322 130 -145.02841 50 -173.02365 80 -174.03149 150 -175.03949 110 -199.03931 50 -201.05511 60 -211.03943 50 -215.0708 100 -225.05521 80 -227.03464 80 -228.04245 70 -237.0554 90 -253.05046 130 -255.02963 60 -256.03763 70 -281.04532 170 -299.05582 1000 -300.05939 170 - -NAME: Hematein -PRECURSORMZ: 299.0561218261719 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: 1-benzopyrans -INCHIKEY: HLUCICHZHWJHLL-UHFFFAOYSA-N -SMILES: O=C1C=C2C(C=C1O)=C3C=4C=CC(O)=C(O)C4OCC3(O)C2 -RETENTIONTIME: -CCS: 177.1801886 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 80 -95.01255 190 -109.02824 80 -121.02827 220 -123.00751 160 -124.01535 130 -125.02323 700 -133.02838 120 -145.02847 430 -146.03624 170 -147.0442 250 -149.0233 70 -151.0392 50 -158.03633 130 -159.04434 110 -161.0235 380 -167.04944 60 -169.06502 70 -171.04416 120 -172.05214 240 -173.0235 120 -173.05986 220 -174.03139 950 -175.03949 580 -181.06497 210 -182.03659 60 -183.01125 250 -183.04436 450 -184.0522 110 -185.05997 130 -187.03929 190 -187.07562 70 -195.04424 90 -196.05222 200 -197.0601 490 -198.0316 110 -199.03946 1000 -199.07576 90 -200.04761 440 -201.05527 370 -208.05243 100 -209.06039 380 -210.03194 70 -211.03954 730 -212.04736 300 -213.01872 80 -213.05513 230 -214.0266 170 -214.06276 230 -215.03447 100 -215.07094 500 -219.77913 50 -224.04739 260 -225.05533 1000 -226.02682 130 -226.05977 120 -227.03461 880 -227.07103 100 -228.04204 260 -235.03973 300 -236.04718 200 -237.05553 410 -239.03479 370 -240.04195 190 -241.01395 50 -241.04996 60 -242.02191 140 -243.02951 80 -243.06587 60 -252.04242 120 -253.05067 660 -254.05588 90 -255.02998 340 -256.03745 170 -263.03503 140 -264.04245 180 -280.03754 110 -281.04532 540 -282.0502 80 -283.02484 170 -299.05618 210 - -NAME: Triptophenolide -PRECURSORMZ: 311.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O3 -Ontology: Oxosteroids -INCHIKEY: KPXIBWGPZSPABK-FXAWDEMLSA-N -SMILES: O=C1OCC2=C1CCC3(C4=CC=C(C(O)=C4CCC23)C(C)C)C -RETENTIONTIME: -CCS: 187.06056 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -311.16516 1000 -312.16843 210 - -NAME: Triptophenolide -PRECURSORMZ: 311.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O3 -Ontology: Oxosteroids -INCHIKEY: KPXIBWGPZSPABK-FXAWDEMLSA-N -SMILES: O=C1OCC2=C1CCC3(C4=CC=C(C(O)=C4CCC23)C(C)C)C -RETENTIONTIME: -CCS: 187.06056 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -267.17538 50 -311.16534 1000 -312.16879 210 - -NAME: Triptophenolide -PRECURSORMZ: 311.1652526855469 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O3 -Ontology: Oxosteroids -INCHIKEY: KPXIBWGPZSPABK-FXAWDEMLSA-N -SMILES: O=C1OCC2=C1CCC3(C4=CC=C(C(O)=C4CCC23)C(C)C)C -RETENTIONTIME: -CCS: 187.06056 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -111.04385 340 -123.04391 150 -175.11194 130 -187.11201 60 -199.11211 80 -201.12782 160 -237.12823 190 -251.14398 390 -252.151 180 -265.15979 380 -266.16351 70 -267.17554 410 -268.17886 60 -281.11807 60 -283.17026 150 -295.13373 790 -296.13779 180 -311.16519 1000 -312.1687 210 - -NAME: Ubidecarenone -PRECURSORMZ: 861.6765747070312 -PRECURSORTYPE: [M-H]- -FORMULA: C59H90O4 -Ontology: Ubiquinones -INCHIKEY: ACTIUHUUMQJHFO-UPTCCGCDSA-N -SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 240.564455 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -218.0578 220 -219.06602 90 -233.08148 1000 -234.08493 100 -248.10512 290 -301.14447 50 - -NAME: Ubidecarenone -PRECURSORMZ: 861.6765747070312 -PRECURSORTYPE: [M-H]- -FORMULA: C59H90O4 -Ontology: Ubiquinones -INCHIKEY: ACTIUHUUMQJHFO-UPTCCGCDSA-N -SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 240.564455 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.987 60 -89.04152 50 -165.01842 50 -189.05502 50 -203.03432 130 -218.05798 810 -219.06577 150 -220.07361 60 -233.08165 1000 -234.08493 110 - -NAME: Ubidecarenone -PRECURSORMZ: 861.6765747070312 -PRECURSORTYPE: [M-H]- -FORMULA: C59H90O4 -Ontology: Ubiquinones -INCHIKEY: ACTIUHUUMQJHFO-UPTCCGCDSA-N -SMILES: O=C1C(OC)=C(OC)C(=O)C(=C1C)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 240.564455 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98697 180 -89.04151 60 -136.01544 60 -137.02324 160 -152.01044 60 -161.05992 230 -165.01843 70 -173.06003 170 -175.03918 320 -183.01129 60 -189.05504 470 -190.02644 140 -190.06279 130 -201.05499 70 -203.03424 1000 -204.04213 100 -205.05008 90 -217.04991 300 -218.05789 900 -219.06487 110 -233.08154 110 - -NAME: Azaserine -PRECURSORMZ: 172.036376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C5H7N3O4 -Ontology: L-alpha-amino acids -INCHIKEY: AGNGYMCLFWQVGX-PEQLYWQKSA-N -SMILES: N#[N+]C=C(O)OCC(N)C(=O)[O-] -RETENTIONTIME: -CCS: 127.5928555 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -61.98696 310 -70.02843 60 -72.99174 60 -74.02339 70 -75.0074 940 -83.04888 190 -84.04414 90 -87.00742 50 -89.02309 630 -98.02345 70 -99.92451 150 -100.03908 80 -111.08025 210 -112.03915 170 -114.01842 110 -115.91952 70 -127.07523 1000 -127.11164 140 -128.07857 70 -129.09088 90 -130.04976 80 -130.95433 50 -140.8988 140 -142.89702 80 -143.89783 100 -154.94626 150 -170.83232 360 -170.9095 100 -171.01122 170 -171.06532 140 -171.10165 460 -171.13808 430 -172.02393 140 -172.06065 50 -172.14153 50 -172.82965 270 -172.90778 60 -173.08087 170 -173.11729 120 -173.90855 90 - -NAME: Azaserine -PRECURSORMZ: 172.036376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C5H7N3O4 -Ontology: L-alpha-amino acids -INCHIKEY: AGNGYMCLFWQVGX-PEQLYWQKSA-N -SMILES: N#[N+]C=C(O)OCC(N)C(=O)[O-] -RETENTIONTIME: -CCS: 127.5928555 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01247 60 -61.98696 330 -70.02847 80 -71.04887 60 -72.99175 90 -74.02339 90 -75.0074 1000 -83.04889 200 -84.04415 90 -89.02309 580 -98.02338 50 -99.92451 190 -100.0391 70 -111.08027 210 -112.03917 130 -114.01844 130 -115.91949 50 -127.07523 640 -127.11164 150 -129.09093 100 -140.89879 220 -142.89708 140 -143.89786 160 -154.94626 170 -170.83232 200 -171.01122 160 -171.10164 170 -171.13812 170 -172.02409 60 -172.8297 160 -173.0809 60 - -NAME: Azaserine -PRECURSORMZ: 172.036376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C5H7N3O4 -Ontology: L-alpha-amino acids -INCHIKEY: AGNGYMCLFWQVGX-PEQLYWQKSA-N -SMILES: N#[N+]C=C(O)OCC(N)C(=O)[O-] -RETENTIONTIME: -CCS: 127.5928555 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.0332 60 -59.01245 90 -61.98697 460 -70.02843 90 -71.0489 60 -72.99174 100 -74.0234 110 -75.00742 1000 -79.95602 190 -83.04889 140 -84.04417 80 -89.02309 430 -99.92451 290 -107.04895 70 -111.08025 80 -114.01845 90 -116.93862 60 -127.07526 130 -127.11163 70 -140.89883 300 -142.89706 190 -143.89781 240 -154.94629 210 -171.01132 70 - -NAME: Baccatin III -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-VHLOTGQHSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -121.02822 150 -212.6962 180 -212.70862 470 -212.71909 460 -301.03497 80 -311.1687 100 -325.18457 180 -432.9328 90 -433.93585 410 -462.94308 250 -463.94662 1000 -464.94843 80 -493.95694 90 -585.3999 130 - -NAME: Baccatin III -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-VHLOTGQHSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -164.89465 180 -212.70619 1000 -212.72073 870 -433.93649 60 -463.94623 100 - -NAME: Baccatin III -PRECURSORMZ: 585.234130859375 -PRECURSORTYPE: [M-H]- -FORMULA: C31H38O11 -Ontology: Taxanes and derivatives -INCHIKEY: OVMSOCFBDVBLFW-VHLOTGQHSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(O)CC1(O)C4(C)C)C)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 227.5865462 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -61.98698 70 -147.89157 680 -164.89458 1000 -179.8819 110 -183.01125 330 -219.81279 260 -219.8248 670 -272.03253 70 -403.92429 70 - -NAME: Kainic Acid -PRECURSORMZ: 212.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C10H15NO4 -Ontology: Kainoids -INCHIKEY: VLSMHEGGTFMBBZ-OOZYFLPDSA-N -SMILES: O=C(O)CC1C(NCC1C(=C)C)C(=O)O -RETENTIONTIME: -CCS: 146.3291481 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF026992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -82.02847 170 -86.02339 70 -106.06494 60 -150.09132 120 -168.10197 1000 -169.10542 90 -194.08142 210 -212.09224 660 -213.09567 70 - -NAME: Kainic Acid -PRECURSORMZ: 212.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C10H15NO4 -Ontology: Kainoids -INCHIKEY: VLSMHEGGTFMBBZ-OOZYFLPDSA-N -SMILES: O=C(O)CC1C(NCC1C(=C)C)C(=O)O -RETENTIONTIME: -CCS: 146.3291481 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF026993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -72.00771 130 -82.02846 270 -86.02341 170 -106.06495 90 -132.08069 70 -150.09134 140 -168.10201 1000 -169.10535 100 -194.08154 120 -212.09229 220 - -NAME: Kainic Acid -PRECURSORMZ: 212.0928344726562 -PRECURSORTYPE: [M-H]- -FORMULA: C10H15NO4 -Ontology: Kainoids -INCHIKEY: VLSMHEGGTFMBBZ-OOZYFLPDSA-N -SMILES: O=C(O)CC1C(NCC1C(=C)C)C(=O)O -RETENTIONTIME: -CCS: 146.3291481 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF026994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -52.01789 70 -72.00773 690 -74.02339 150 -82.02848 1000 -86.02341 600 -106.06496 180 -122.09636 60 -132.08064 200 -150.09138 100 -168.10202 730 - -NAME: L(+/-)-Alliin -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: L-alpha-amino acids -INCHIKEY: XUHLIQGRKRUKPH-DYEAUMGKSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98695 1000 -89.02309 80 - -NAME: L(+/-)-Alliin -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: L-alpha-amino acids -INCHIKEY: XUHLIQGRKRUKPH-DYEAUMGKSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98695 1000 -89.0231 80 - -NAME: L(+/-)-Alliin -PRECURSORMZ: 176.0386810302734 -PRECURSORTYPE: [M-H]- -FORMULA: C6H11NO3S -Ontology: L-alpha-amino acids -INCHIKEY: XUHLIQGRKRUKPH-DYEAUMGKSA-N -SMILES: O=C(O)C(N)CS(=O)CC=C -RETENTIONTIME: -CCS: 135.7643862 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98695 1000 -89.02309 50 - -NAME: Mevalonic Acid Lactone -PRECURSORMZ: 129.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O3 -Ontology: Delta valerolactones -INCHIKEY: JYVXNLLUYHCIIH-UHFFFAOYSA-N -SMILES: O=C1OCCC(O)(C)C1 -RETENTIONTIME: -CCS: 123.4133066 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01245 1000 -100.93233 120 -115.91948 460 -128.03413 90 -131.07016 240 - -NAME: Mevalonic Acid Lactone -PRECURSORMZ: 129.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O3 -Ontology: Delta valerolactones -INCHIKEY: JYVXNLLUYHCIIH-UHFFFAOYSA-N -SMILES: O=C1OCCC(O)(C)C1 -RETENTIONTIME: -CCS: 123.4133066 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01245 1000 -100.93233 190 -115.91949 450 -128.0341 70 -131.07014 130 - -NAME: Mevalonic Acid Lactone -PRECURSORMZ: 129.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C6H10O3 -Ontology: Delta valerolactones -INCHIKEY: JYVXNLLUYHCIIH-UHFFFAOYSA-N -SMILES: O=C1OCCC(O)(C)C1 -RETENTIONTIME: -CCS: 123.4133066 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.01245 1000 -100.93234 270 -115.91949 670 - -NAME: Lobaric Acid -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: Depsides and depsidones -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -133.10106 180 -233.0815 70 -267.10266 60 -281.08194 900 -282.08554 160 -295.09753 260 -296.10504 300 -297.10904 50 -309.11325 290 -310.11954 120 -323.12869 70 -339.19614 70 -343.19141 60 -352.16788 1000 -353.17154 230 -354.14758 100 -367.19147 940 -368.19482 220 -369.17093 400 -370.17413 90 -411.18134 130 - -NAME: Lobaric Acid -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: Depsides and depsidones -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -133.10104 90 -257.08182 50 -267.10251 70 -281.08191 1000 -282.08551 180 -295.09753 250 -296.10468 150 -298.08469 100 -309.11322 370 -310.11746 80 -311.09256 50 -323.12872 70 -352.16785 240 -353.17126 50 -354.1474 70 - -NAME: Lobaric Acid -PRECURSORMZ: 455.171142578125 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: Depsides and depsidones -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -183.04434 50 -196.01575 100 -198.03171 80 -210.03165 80 -224.04758 70 -225.05518 70 -237.05547 100 -252.04251 100 -253.05048 80 -253.08688 90 -255.02982 180 -257.08176 100 -267.10281 80 -281.08188 1000 -282.08524 170 -295.09753 190 -298.08453 50 -308.10507 60 -309.11307 210 -311.09235 110 - -NAME: 11A-Acetoxyprogesterone -PRECURSORMZ: 371.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O4 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: IWRPVTXREVYBHT-QHXXRISESA-N -SMILES: O=C(OC1CC2(C)C(C(=O)C)CCC2C3CCC4=CC(=O)CCC4(C)C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.01246 430 -61.98697 1000 -63.99121 80 -81.03323 50 -83.0489 390 -89.02307 150 -89.04147 410 -91.02074 110 -94.97951 380 -96.95879 300 -98.95462 80 -121.02827 280 -149.00853 200 -223.02782 460 -224.02794 70 -225.00723 420 -227.20117 70 -255.23286 80 -281.01599 60 -282.99515 110 -339.00333 70 -355.15115 70 -357.01389 690 -358.99323 130 -369.17462 110 -369.23044 100 -370.17773 590 -370.23087 110 -371.19077 720 -372.19434 140 -375.02457 110 - -NAME: 11A-Acetoxyprogesterone -PRECURSORMZ: 371.2227783203125 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O4 -Ontology: 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Acylaminosugars -INCHIKEY: MNLRQHMNZILYPY-MDMHTWEWSA-N -SMILES: O=C(O)C(OC1C(O)C(OC(O)C1N=C(O)C)CO)C -RETENTIONTIME: -CCS: 164.2231212 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -58.02842 60 -83.01247 50 -89.02306 1000 - -NAME: N-Acetylmuramic Acid -PRECURSORMZ: 292.1037902832031 -PRECURSORTYPE: [M-H]- -FORMULA: C11H19NO8 -Ontology: Acylaminosugars -INCHIKEY: MNLRQHMNZILYPY-MDMHTWEWSA-N -SMILES: O=C(O)C(OC1C(O)C(OC(O)C1N=C(O)C)CO)C -RETENTIONTIME: -CCS: 164.2231212 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -58.02843 120 -89.02307 1000 -96.95879 70 - -NAME: Homopterocarpin -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 1-benzopyrans -INCHIKEY: GIWAJLOUUBQKKA-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3OC4=CC(OC)=CC=C4C23)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.13748 60 -283.2641 1000 -284.26752 190 - -NAME: Homopterocarpin -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 1-benzopyrans -INCHIKEY: GIWAJLOUUBQKKA-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3OC4=CC(OC)=CC=C4C23)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -268.03793 60 -283.13715 120 -283.26416 1000 -284.26758 190 - -NAME: Homopterocarpin -PRECURSORMZ: 283.0975646972656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: 1-benzopyrans -INCHIKEY: GIWAJLOUUBQKKA-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3OC4=CC(OC)=CC=C4C23)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 280 -61.98696 130 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Library -Num Peaks: 17 -61.98697 1000 -89.0231 50 -91.02081 80 -94.97954 340 -96.95879 70 -96.97537 100 -114.05481 320 -143.00627 180 -171.04024 70 -209.12892 140 -213.17845 80 -213.18651 50 -255.23282 80 -325.18396 100 -339.19986 110 -344.94086 140 -492.99738 60 - -NAME: Alpha-Ergocryptine -PRECURSORMZ: 494.3288879394531 -PRECURSORTYPE: [M-H]- -FORMULA: C32H41N5O5 -Ontology: Lysergamides -INCHIKEY: YDOTUXAWKBPQJW-NSLWYYNWSA-N -SMILES: O=C1N2CCCC2C3(O)OC(N=C(O)C4C=C5C=6C=CC=C7NC=C(C76)CC5N(C)C4)(C(=O)N3C1CC(C)C)C(C)C -RETENTIONTIME: -CCS: 216.6650848 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.98697 1000 -94.97954 330 -96.95879 90 -96.97535 80 -114.0548 350 -143.00623 50 -209.12909 130 -213.17865 150 -325.18417 80 -339.19986 90 -344.94083 130 - -NAME: Alpha-Ergocryptine -PRECURSORMZ: 494.3288879394531 -PRECURSORTYPE: [M-H]- -FORMULA: C32H41N5O5 -Ontology: Lysergamides -INCHIKEY: YDOTUXAWKBPQJW-NSLWYYNWSA-N -SMILES: O=C1N2CCCC2C3(O)OC(N=C(O)C4C=C5C=6C=CC=C7NC=C(C76)CC5N(C)C4)(C(=O)N3C1CC(C)C)C(C)C -RETENTIONTIME: -CCS: 216.6650848 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -61.98698 1000 -79.95599 130 -93.00002 80 -94.97955 270 -96.95875 100 -96.97533 70 -114.05476 210 -183.01128 80 -197.02713 70 -270.92245 60 - -NAME: Piperic Acid -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Benzodioxoles -INCHIKEY: RHBGITBPARBDPH-WZNPJAPVSA-N -SMILES: O=C(O)C=CC=CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 158.0025142 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -93.03328 110 -130.04123 170 -143.04912 1000 -144.05238 90 -145.06479 360 -158.03638 60 -171.04434 70 -173.05995 310 -217.05019 160 - -NAME: Piperic Acid -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Benzodioxoles -INCHIKEY: RHBGITBPARBDPH-WZNPJAPVSA-N -SMILES: O=C(O)C=CC=CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 158.0025142 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.03329 140 -115.05412 100 -130.04131 210 -143.04915 1000 -144.05179 80 -145.06477 270 -173.05992 80 - -NAME: Piperic Acid -PRECURSORMZ: 217.05062866210943 -PRECURSORTYPE: [M-H]- -FORMULA: C12H10O4 -Ontology: Benzodioxoles -INCHIKEY: RHBGITBPARBDPH-WZNPJAPVSA-N -SMILES: O=C(O)C=CC=CC1=CC=C2OCOC2=C1 -RETENTIONTIME: -CCS: 158.0025142 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.03832 60 -93.0333 250 -115.05411 420 -130.04124 180 -143.04913 1000 -144.05208 100 -145.06491 70 - -NAME: Rhizocarpic Acid -PRECURSORMZ: 468.145263671875 -PRECURSORTYPE: [M-H]- -FORMULA: C28H23NO6 -Ontology: Phenylalanine and 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Phenylalanine and derivatives -INCHIKEY: DKDGWAKCXBFTMM-KZKMBZSSSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(O)=NC(C(=O)OC)CC=3C=CC=CC3)C=4C=CC=CC4 -RETENTIONTIME: -CCS: 220.1757231 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -117.03336 1000 -118.0367 70 -191.08591 110 - -NAME: Laccaic Acid A -PRECURSORMZ: 536.0834350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H19NO12 -Ontology: Anthracenecarboxylic acids -INCHIKEY: IHLWXZNPOVMUFQ-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C(=O)O)C4=CC(=CC=C4O)CCN=C(O)C -RETENTIONTIME: -CCS: 241.2693654 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -358.04843 120 -430.09302 1000 -431.09637 240 -448.10364 240 -449.10724 60 - -NAME: Laccaic Acid A -PRECURSORMZ: 536.0834350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H19NO12 -Ontology: Anthracenecarboxylic acids -INCHIKEY: IHLWXZNPOVMUFQ-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C(=O)O)C4=CC(=CC=C4O)CCN=C(O)C -RETENTIONTIME: -CCS: 241.2693654 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -201.01878 50 -213.01544 80 -229.01402 60 -358.04828 1000 -359.05237 240 -371.05588 70 -390.03806 50 -430.09332 810 -431.09659 210 - -NAME: Laccaic Acid A -PRECURSORMZ: 536.0834350585938 -PRECURSORTYPE: [M-H]- -FORMULA: C26H19NO12 -Ontology: Anthracenecarboxylic acids -INCHIKEY: IHLWXZNPOVMUFQ-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C(=O)O)C4=CC(=CC=C4O)CCN=C(O)C -RETENTIONTIME: -CCS: 241.2693654 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -93.03323 90 -145.02841 100 -147.04398 60 -173.02351 90 -258.06863 50 -286.06339 80 -302.05804 60 -314.0582 60 -329.04535 70 -330.05331 240 -358.04846 1000 -359.05219 220 -390.03815 60 - -NAME: Theanine -PRECURSORMZ: 173.0931549072266 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14N2O3 -Ontology: Glutamine and derivatives -INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N -SMILES: O=C(O)C(N)CCC(O)=NCC -RETENTIONTIME: -CCS: 137.9128962 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -74.0234 60 -82.02848 70 -84.04414 190 -99.05509 60 -127.05015 50 -127.08649 80 -128.03412 210 -129.10216 130 -155.08153 1000 -156.08487 70 -173.09224 560 - -NAME: Theanine -PRECURSORMZ: 173.0931549072266 -PRECURSORTYPE: [M-H]- -FORMULA: C7H14N2O3 -Ontology: Glutamine and derivatives -INCHIKEY: DATAGRPVKZEWHA-YFKPBYRVSA-N -SMILES: O=C(O)C(N)CCC(O)=NCC -RETENTIONTIME: -CCS: 137.9128962 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -72.00771 60 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[Na+].O=C([O-])C(O)C(O)C(O)C(O)COC(=O)CN(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.01249 80 -71.01254 100 -75.0074 260 -78.95771 400 -79.95603 370 -82.94475 670 -84.9418 650 -96.95876 60 -99.92446 380 -115.91952 60 -126.93479 190 -128.93179 200 -129.01802 150 -142.89702 140 -143.89778 260 -144.89667 270 -145.89806 60 -158.89211 580 -159.89282 1000 -160.89165 980 -161.89293 350 -195.05031 170 -215.24956 150 -218.08192 60 -268.94302 70 -282.99515 80 -284.97458 250 -284.99173 60 -300.15189 70 -303.19995 190 - -NAME: Pangamic Acid Sodium -PRECURSORMZ: 302.0857238769531 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18NNaO8 -Ontology: Alpha amino acid esters -INCHIKEY: MKVDFFROCUECAJ-CKDSBIORSA-M -SMILES: [Na+].O=C([O-])C(O)C(O)C(O)C(O)COC(=O)CN(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01244 110 -71.0125 140 -75.00742 350 -78.95766 400 -79.95602 580 -82.94473 600 -84.9418 590 -96.95884 70 -99.92454 410 -119.98747 70 -142.89021 120 -142.89703 220 -143.88901 90 -143.89787 330 -144.89665 320 -145.89812 100 -147.04407 60 -158.89214 530 -159.89284 1000 -160.89169 990 -161.89296 370 -219.77666 70 -268.94318 200 - -NAME: Huperzine A -PRECURSORMZ: 241.13462829589838 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N2O -Ontology: Quinolones and derivatives -INCHIKEY: ZRJBHWIHUMBLCN-UHFFFAOYSA-N -SMILES: OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2 -RETENTIONTIME: -CCS: 163.513167 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -59.01247 100 -91.02079 90 -150.98782 50 -170.90956 60 -181.15898 400 -184.00089 140 -223.02802 180 -224.02786 640 -224.16524 90 -225.02423 380 -225.10303 170 -225.14919 770 -226.15269 60 -241.0722 170 -241.13451 960 -241.21721 260 -242.13814 150 -242.17599 1000 -243.16003 70 -243.17935 70 - -NAME: Huperzine A -PRECURSORMZ: 241.13462829589838 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N2O -Ontology: Quinolones and derivatives -INCHIKEY: ZRJBHWIHUMBLCN-UHFFFAOYSA-N -SMILES: OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2 -RETENTIONTIME: -CCS: 163.513167 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01248 150 -74.98942 90 -91.0208 190 -108.0442 60 -133.03952 90 -150.98781 80 -170.90964 80 -181.159 850 -182.16235 50 -184.00102 470 -184.50287 80 -185.07126 130 -198.18561 50 -223.02792 270 -223.08711 150 -224.02779 960 -224.16521 170 -225.02434 580 -225.10287 380 -225.14917 1000 -226.02522 60 -226.15247 80 -241.13431 760 -241.21698 160 -242.138 110 -242.17599 400 -243.16003 80 - -NAME: Huperzine A -PRECURSORMZ: 241.13462829589838 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N2O -Ontology: Quinolones and derivatives -INCHIKEY: ZRJBHWIHUMBLCN-UHFFFAOYSA-N -SMILES: OC=1N=C2C(=CC1)C3(N)C(=CC)C(C=C(C)C3)C2 -RETENTIONTIME: -CCS: 163.513167 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.01246 230 -59.96593 60 -74.98944 1000 -75.98899 210 -76.98626 140 -79.95603 310 -91.02074 280 -92.0204 60 -93.00005 340 -93.99953 70 -108.04429 140 -117.01947 90 -133.03957 280 -140.89883 120 -149.00853 300 -150.00761 170 -150.98787 90 -151.00533 130 -152.96698 100 -181.15915 210 -184.00099 420 -184.50264 50 -185.07133 430 -207.99628 110 -208.99333 60 -223.02811 170 -223.08737 850 -224.0278 650 -224.09074 100 -225.02417 400 -225.10298 410 -225.1492 130 -241.13443 120 - -NAME: Securinine -PRECURSORMZ: 216.10299682617193 -PRECURSORTYPE: [M-H]- -FORMULA: C13H15NO2 -Ontology: Indolizidines -INCHIKEY: SWZMSZQQJRKFBP-WZRBSPASSA-N -SMILES: O=C1OC23C(C=CC(N4CCCCC42)C3)=C1 -RETENTIONTIME: -CCS: 156.8164508 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01247 160 -61.98698 190 -65.95689 60 -66.96473 150 -79.95605 80 -89.02314 70 -96.9588 1000 -99.92455 70 -109.02831 60 -143.04919 180 -145.06482 50 -146.09648 50 -148.11215 90 -153.12749 100 -160.0256 50 -178.91959 100 -197.11769 90 -214.07025 410 -214.08046 80 -214.14429 100 -215.0108 110 -215.07333 180 -215.12857 100 -215.1647 60 -216.0657 50 -217.10765 50 -218.08189 130 - -NAME: Securinine -PRECURSORMZ: 216.10299682617193 -PRECURSORTYPE: [M-H]- -FORMULA: C13H15NO2 -Ontology: Indolizidines -INCHIKEY: SWZMSZQQJRKFBP-WZRBSPASSA-N -SMILES: O=C1OC23C(C=CC(N4CCCCC42)C3)=C1 -RETENTIONTIME: -CCS: 156.8164508 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01247 170 -61.98698 190 -63.96106 50 -65.95689 120 -66.96473 210 -79.95604 130 -89.02313 50 -92.04929 60 -96.9588 1000 -99.92455 60 -109.02836 80 -122.89295 60 -142.99628 90 -143.04918 180 -146.09647 70 -148.11211 60 -153.12741 90 -178.91965 50 -197.11766 60 -214.07024 150 -215.00998 50 -215.07312 70 - -NAME: Securinine -PRECURSORMZ: 216.1029968261719 -PRECURSORTYPE: [M-H]- -FORMULA: C13H15NO2 -Ontology: Indolizidines -INCHIKEY: SWZMSZQQJRKFBP-WZRBSPASSA-N -SMILES: O=C1OC23C(C=CC(N4CCCCC42)C3)=C1 -RETENTIONTIME: -CCS: 156.8164508 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01246 150 -61.98698 200 -63.96108 70 -65.95689 250 -66.96472 240 -79.95604 200 -92.0493 60 -96.95882 1000 -99.92454 60 -109.02831 50 -115.05408 50 -117.01948 50 -122.89298 60 -142.99626 140 -143.04915 120 - -NAME: Mandelic Acid, Methyl Ester -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Benzene and substituted derivatives -INCHIKEY: ITATYELQCJRCCK-UHFFFAOYSA-N -SMILES: O=C(OC)C(O)C=1C=CC=CC1 -RETENTIONTIME: -CCS: 139.2254379 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.03324 1000 -94.0366 60 -121.02827 900 -149.00847 290 -149.02313 80 -165.03986 70 -167.03398 70 - -NAME: Mandelic Acid, Methyl Ester -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Benzene and substituted derivatives -INCHIKEY: ITATYELQCJRCCK-UHFFFAOYSA-N -SMILES: O=C(OC)C(O)C=1C=CC=CC1 -RETENTIONTIME: -CCS: 139.2254379 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03324 1000 -94.0366 60 -121.02827 490 -149.00845 240 - -NAME: Mandelic Acid, Methyl Ester -PRECURSORMZ: 165.0557098388672 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O3 -Ontology: Benzene and substituted derivatives -INCHIKEY: ITATYELQCJRCCK-UHFFFAOYSA-N -SMILES: O=C(OC)C(O)C=1C=CC=CC1 -RETENTIONTIME: -CCS: 139.2254379 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -93.03324 1000 -94.03659 60 -121.02827 170 -149.0085 160 - -NAME: Piplartine -PRECURSORMZ: 316.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO5 -Ontology: Cinnamic acids and derivatives -INCHIKEY: VABYUUZNAVQNPG-BQYQJAHWSA-N -SMILES: O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2C(=O)C=CCC2 -RETENTIONTIME: -CCS: 177.4501449 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01245 60 -74.98943 120 -91.02077 1000 -92.02033 150 -92.02409 70 -93.00002 140 -93.01759 230 -236.09259 90 -243.06616 80 -286.0722 70 -314.16656 60 - -NAME: Piplartine -PRECURSORMZ: 316.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO5 -Ontology: Cinnamic acids and derivatives -INCHIKEY: VABYUUZNAVQNPG-BQYQJAHWSA-N -SMILES: O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2C(=O)C=CCC2 -RETENTIONTIME: -CCS: 177.4501449 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01245 90 -61.98699 50 -74.98944 260 -76.98625 50 -91.02076 1000 -92.02033 150 -92.0241 70 -93.00002 320 -93.0176 230 -94.99687 60 -243.0661 60 -314.16675 50 - -NAME: Piplartine -PRECURSORMZ: 316.1190490722656 -PRECURSORTYPE: [M-H]- -FORMULA: C17H19NO5 -Ontology: Cinnamic acids and derivatives -INCHIKEY: VABYUUZNAVQNPG-BQYQJAHWSA-N -SMILES: O=C(C=CC1=CC(OC)=C(OC)C(OC)=C1)N2C(=O)C=CCC2 -RETENTIONTIME: -CCS: 177.4501449 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01245 130 -59.96592 100 -61.98698 70 -74.98945 800 -75.96088 70 -75.989 110 -76.98627 160 -91.02077 650 -92.02035 90 -93.00002 1000 -93.01759 140 -93.99963 140 -94.02845 50 -94.99688 210 -185.0072 50 -208.97575 80 - -NAME: Curcumin -PRECURSORMZ: 367.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: 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-PRECURSORTYPE: [M-H]- -FORMULA: C27H43NO2 -Ontology: Spirosolanes and derivatives -INCHIKEY: KWVISVAMQJWJSZ-VKROHFNGSA-N -SMILES: OC1CC2=CCC3C(CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C2(C)CC1 -RETENTIONTIME: -CCS: 205.6315199 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01243 200 -61.98693 1000 -79.95599 120 -81.03319 110 -83.04885 90 -89.02305 70 -96.95872 390 -99.92445 90 -183.01128 260 -184.01468 130 -185.00713 60 -197.02696 370 -198.03 290 -199.02267 110 -326.18744 200 - -NAME: DIHYDROTANSHINONE I -PRECURSORMZ: 277.0870056152344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HARGZZNYNSYSGJ-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C=CC=C4C)C13 -RETENTIONTIME: -CCS: 174.2166842 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -251.10744 210 -277.05112 60 -277.08673 1000 -278.09012 190 -279.10242 520 -279.16315 120 - -NAME: DIHYDROTANSHINONE I -PRECURSORMZ: 277.0870056152344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HARGZZNYNSYSGJ-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C=CC=C4C)C13 -RETENTIONTIME: -CCS: 174.2166842 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -96.95872 150 -249.09183 110 -251.10745 420 -276.07898 50 -277.05139 50 -277.08673 1000 -278.09015 190 -279.10251 320 -279.16315 70 - -NAME: DIHYDROTANSHINONE I -PRECURSORMZ: 277.0870056152344 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14O3 -Ontology: Tanshinones, isotanshinones, and derivatives -INCHIKEY: HARGZZNYNSYSGJ-UHFFFAOYSA-N -SMILES: O=C1C(=O)C2=C(OCC2C)C=3C=CC4=C(C=CC=C4C)C13 -RETENTIONTIME: -CCS: 174.2166842 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -55.01749 60 -79.95594 140 -96.95871 1000 -165.06995 150 -193.10135 120 -209.06013 100 -221.09656 290 -235.07603 190 -236.08382 150 -248.08391 70 -249.0918 890 -250.09514 150 -251.07138 80 -251.10744 590 -263.07104 90 -264.07913 70 -276.07907 170 -277.08673 690 -278.09045 130 -279.10269 140 - -NAME: BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE -PRECURSORMZ: 397.1019897460938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27BrO4 -Ontology: Gamma butyrolactones -INCHIKEY: CWCXONZIEDNVKI-UHFFFAOYSA-N -SMILES: O=C(O)CC1C(=O)OC23CC(CBr)(CCC4C2CC4(C)C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01242 270 -61.98693 190 -78.91747 70 -83.04884 240 -89.02302 1000 -96.95872 260 -121.02818 340 -255.23262 190 -283.26392 70 -311.16843 280 -312.17191 50 -339.19943 280 -395.24576 240 -395.38885 110 -396.24927 80 -397.22574 750 -398.22913 150 - -NAME: BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE -PRECURSORMZ: 397.1019897460938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27BrO4 -Ontology: Gamma butyrolactones -INCHIKEY: CWCXONZIEDNVKI-UHFFFAOYSA-N -SMILES: O=C(O)CC1C(=O)OC23CC(CBr)(CCC4C2CC4(C)C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.01243 270 -61.98692 190 -78.91746 80 -79.95593 80 -81.03314 50 -83.04884 190 -89.02305 830 -96.95872 1000 -121.02819 230 -122.97439 60 -255.23262 140 -311.16849 230 -339.19946 250 -395.24585 80 -395.26382 60 -397.22592 310 -398.2294 60 - -NAME: BROMO-3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE gamma-LACTONE -PRECURSORMZ: 397.1019897460938 -PRECURSORTYPE: [M-H]- -FORMULA: C19H27BrO4 -Ontology: Gamma butyrolactones -INCHIKEY: CWCXONZIEDNVKI-UHFFFAOYSA-N -SMILES: O=C(O)CC1C(=O)OC23CC(CBr)(CCC4C2CC4(C)C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.01242 210 -61.98694 170 -78.91744 70 -79.95595 260 -81.03317 100 -83.04882 80 -89.02304 380 -95.95085 60 -96.95872 1000 -121.02817 60 -183.01122 330 - -NAME: ARTHONIOIC ACID -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Depsides and depsidones -INCHIKEY: DGXLEDCXMIJNPJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=CC(OC(=O)C=2C(O)=CC(O)=CC2CC(=O)CCCCC)=CC1CC(=O)CCCCC -RETENTIONTIME: -CCS: 254.2949897 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -137.05956 260 -149.02325 80 -235.13362 1000 -236.13686 140 -247.09726 770 -248.10075 110 -279.1236 180 - -NAME: ARTHONIOIC ACID -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Depsides and depsidones -INCHIKEY: DGXLEDCXMIJNPJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=CC(OC(=O)C=2C(O)=CC(O)=CC2CC(=O)CCCCC)=CC1CC(=O)CCCCC -RETENTIONTIME: -CCS: 254.2949897 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -122.036 290 -137.05954 950 -149.02324 180 -190.02623 130 -213.03365 110 -220.10983 110 -235.1335 750 -236.13689 90 -247.09731 1000 -248.10051 120 - -NAME: ARTHONIOIC ACID -PRECURSORMZ: 527.2286376953125 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O9 -Ontology: Depsides and depsidones -INCHIKEY: DGXLEDCXMIJNPJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=CC(OC(=O)C=2C(O)=CC(O)=CC2CC(=O)CCCCC)=CC1CC(=O)CCCCC -RETENTIONTIME: -CCS: 254.2949897 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -105.03321 90 -122.03605 1000 -137.05952 310 -146.03616 110 -149.02315 70 -190.02635 450 -247.09702 220 - -NAME: NEROL -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: GLZPCOQZEFWAFX-YFHOEESVSA-N -SMILES: OCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 137.7259984 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -73.02811 90 -83.04884 50 -85.02811 70 -109.02817 70 -109.06458 50 -111.0438 80 -152.03415 60 -152.96693 60 -153.01772 50 -153.09093 190 -154.94618 70 -155.07027 100 -155.10661 1000 - -NAME: NEROL -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: GLZPCOQZEFWAFX-YFHOEESVSA-N -SMILES: OCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 137.7259984 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.01241 70 -73.0281 220 -79.95592 50 -80.96381 110 -81.03317 70 -83.04885 130 -85.02814 140 -93.03322 50 -94.97945 120 -95.04887 100 -96.9588 80 -109.02811 170 -109.06458 110 -111.0438 130 -111.08021 70 -122.90557 60 -137.0186 80 -137.09599 80 -138.03098 50 -139.03889 80 -152.03415 100 -152.9669 140 -153.09088 290 -153.96648 60 -154.94617 170 -155.07034 90 -155.1066 1000 - -NAME: NEROL -PRECURSORMZ: 153.12847900390622 -PRECURSORTYPE: [M-H]- -FORMULA: C10H18O -Ontology: Acyclic monoterpenoids -INCHIKEY: GLZPCOQZEFWAFX-YFHOEESVSA-N -SMILES: OCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 137.7259984 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -55.01751 120 -57.03315 190 -59.01245 450 -65.03822 70 -67.01753 70 -68.9968 100 -69.03318 150 -73.02809 530 -76.96873 60 -78.95762 140 -79.95596 670 -80.96377 650 -81.03317 350 -83.01242 60 -83.04884 580 -85.02812 430 -92.99994 50 -93.0332 210 -94.97943 630 -95.04882 450 -96.95869 520 -108.02039 550 -109.02403 60 -109.02811 580 -109.06454 310 -111.04379 170 -122.036 290 -122.90556 350 -125.02316 180 -137.01862 280 -138.03094 130 -139.03879 180 -152.03395 110 -152.96693 950 -153.09087 570 -153.96632 410 -154.94618 1000 -154.9637 270 -155.10655 530 - -NAME: THYMOQUINONE -PRECURSORMZ: 163.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O2 -Ontology: P-benzoquinones -INCHIKEY: KEQHJBNSCLWCAE-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1C)C(C)C -RETENTIONTIME: -CCS: 140.9844102 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -149.00839 1000 -149.05959 60 -164.08324 170 -165.03975 280 - -NAME: THYMOQUINONE -PRECURSORMZ: 163.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O2 -Ontology: P-benzoquinones -INCHIKEY: KEQHJBNSCLWCAE-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1C)C(C)C -RETENTIONTIME: -CCS: 140.9844102 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -74.98934 80 -149.00839 1000 -149.05959 120 -164.08321 100 -165.03975 80 - -NAME: THYMOQUINONE -PRECURSORMZ: 163.0764465332031 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O2 -Ontology: P-benzoquinones -INCHIKEY: KEQHJBNSCLWCAE-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1C)C(C)C -RETENTIONTIME: -CCS: 140.9844102 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -74.98936 260 -91.02071 120 -92.99999 100 -134.03609 70 -149.00839 1000 -149.05959 160 - -NAME: KOBUSONE -PRECURSORMZ: 221.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O2 -Ontology: Ketones -INCHIKEY: UETZJEZFLKASPR-UZWIWUQPSA-N -SMILES: O=C1CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 159.3708194 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -221.15433 110 -223.02773 1000 - -NAME: KOBUSONE -PRECURSORMZ: 221.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O2 -Ontology: Ketones -INCHIKEY: UETZJEZFLKASPR-UZWIWUQPSA-N -SMILES: O=C1CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 159.3708194 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -74.98939 100 -149.00839 60 -221.15434 130 -223.02777 1000 - -NAME: KOBUSONE -PRECURSORMZ: 221.1546936035156 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O2 -Ontology: Ketones -INCHIKEY: UETZJEZFLKASPR-UZWIWUQPSA-N -SMILES: O=C1CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 159.3708194 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01244 70 -59.96586 80 -74.98939 1000 -93.00001 400 -149.00842 820 -205.12267 60 -206.99646 280 -221.15431 120 -223.02789 580 - -NAME: LIGUSTILIDE -PRECURSORMZ: 189.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O2 -Ontology: Isobenzofurans -INCHIKEY: IQVQXVFMNOFTMU-FLIBITNWSA-N -SMILES: O=C1OC(=CCCC)C2=C1C=CCC2 -RETENTIONTIME: -CCS: 147.8053758 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -59.01245 70 -61.98696 780 -83.0489 60 -85.02814 60 -87.00739 60 -93.03325 100 -99.04387 70 -104.03399 120 -109.02827 70 -111.00744 60 -121.02829 60 -125.09596 490 -126.09932 100 -127.03886 110 -128.0341 360 -128.87025 60 -129.01811 140 -141.86696 380 -143.864 250 -143.89372 60 -144.86516 70 -147.08044 280 -159.87766 180 -161.87473 120 -163.07542 230 -171.02892 200 -187.09673 170 -188.11067 50 -189.01865 100 -189.03967 90 -189.05486 120 -189.12761 160 -190.02693 60 -191.0706 1000 - -NAME: LIGUSTILIDE -PRECURSORMZ: 189.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O2 -Ontology: Isobenzofurans -INCHIKEY: IQVQXVFMNOFTMU-FLIBITNWSA-N -SMILES: O=C1OC(=CCCC)C2=C1C=CCC2 -RETENTIONTIME: -CCS: 147.8053758 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.03315 50 -59.01246 90 -61.98695 1000 -81.0332 70 -83.04884 110 -85.02816 120 -87.00737 80 -93.03326 180 -97.0645 70 -99.04379 90 -104.03398 130 -109.02824 140 -111.00749 50 -121.02821 70 -125.09595 430 -126.09929 90 -127.03886 110 -128.03409 390 -128.87029 100 -129.01811 130 -130.86725 60 -141.86696 390 -143.86397 250 -144.86519 80 -145.0648 50 -147.08041 190 -159.87761 190 -161.02336 70 -161.87471 120 -162.0311 60 -163.07542 200 -171.02899 130 -173.05971 50 -175.03922 80 -187.09668 50 -189.01846 100 -189.05479 90 -189.12762 160 -191.07062 630 - -NAME: LIGUSTILIDE -PRECURSORMZ: 189.09210205078122 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O2 -Ontology: Isobenzofurans -INCHIKEY: IQVQXVFMNOFTMU-FLIBITNWSA-N -SMILES: O=C1OC(=CCCC)C2=C1C=CCC2 -RETENTIONTIME: -CCS: 147.8053758 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03319 60 -59.01244 90 -61.98695 1000 -74.0234 60 -81.03323 70 -83.04886 70 -85.02814 140 -93.03326 170 -108.02035 80 -109.02827 160 -117.03336 50 -125.096 50 -128.0341 140 -128.87029 100 -130.86731 60 -141.86694 190 -143.86398 120 -159.87773 90 -161.02344 80 -161.87474 60 -175.03923 190 -189.01865 60 -191.0706 70 - -NAME: MYOSMINE -PRECURSORMZ: 145.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10N2 -Ontology: Pyridines and derivatives -INCHIKEY: DPNGWXJMIILTBS-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2=NCCC2 -RETENTIONTIME: -CCS: 132.9815911 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -61.98696 1000 - -NAME: MYOSMINE -PRECURSORMZ: 145.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10N2 -Ontology: Pyridines and derivatives -INCHIKEY: DPNGWXJMIILTBS-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2=NCCC2 -RETENTIONTIME: -CCS: 132.9815911 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -61.98697 1000 - -NAME: MYOSMINE -PRECURSORMZ: 145.0771179199219 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10N2 -Ontology: Pyridines and derivatives -INCHIKEY: DPNGWXJMIILTBS-UHFFFAOYSA-N -SMILES: N=1C=CC=C(C1)C2=NCCC2 -RETENTIONTIME: -CCS: 132.9815911 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -61.98697 1000 - -NAME: HUMULENE (alpha) -PRECURSORMZ: 203.1805114746094 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24 -Ontology: Sesquiterpenoids -INCHIKEY: FAMPSKZZVDUYOS-UCSRMCRJSA-N -SMILES: C1=CC(C)(C)CC=C(C)CCC=C(C)C1 -RETENTIONTIME: -CCS: 153.4293091 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -57.03321 180 -59.01248 540 -61.98699 1000 -71.01253 50 -73.02818 60 -83.04891 50 -85.02819 60 -87.00744 80 -87.04387 120 -89.02314 300 -90.02647 210 -99.92457 70 -101.05953 50 -117.0182 80 -117.05453 60 -121.02833 820 -121.91441 80 -122.03169 50 -125.97974 70 -141.93532 100 -145.04964 140 -145.08601 90 -158.97403 70 -159.89296 130 -160.89178 140 -161.89308 80 -162.8925 190 -201.11261 80 -202.11603 90 -203.092 230 -205.08653 110 -205.123 70 -205.15924 330 - -NAME: HUMULENE (alpha) -PRECURSORMZ: 203.1805114746094 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24 -Ontology: Sesquiterpenoids -INCHIKEY: FAMPSKZZVDUYOS-UCSRMCRJSA-N -SMILES: C1=CC(C)(C)CC=C(C)CCC=C(C)C1 -RETENTIONTIME: -CCS: 153.4293091 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -57.03321 200 -59.01248 590 -61.98699 1000 -71.01252 60 -73.02818 70 -83.0489 50 -85.0282 60 -87.00752 80 -87.04387 110 -89.02313 260 -90.0265 180 -99.92459 100 -101.05951 60 -121.02834 550 -121.91441 70 -145.04959 60 -159.89287 130 -160.8918 140 -161.89311 80 -162.89246 170 -203.09203 70 -205.08653 50 -205.15924 310 - -NAME: HUMULENE (alpha) -PRECURSORMZ: 203.1805114746094 -PRECURSORTYPE: [M-H]- -FORMULA: C15H24 -Ontology: Sesquiterpenoids -INCHIKEY: FAMPSKZZVDUYOS-UCSRMCRJSA-N -SMILES: C1=CC(C)(C)CC=C(C)CCC=C(C)C1 -RETENTIONTIME: -CCS: 153.4293091 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -57.03321 200 -59.01249 540 -61.98699 1000 -73.02815 70 -83.04893 60 -87.00746 60 -89.02314 140 -90.02649 100 -99.92456 110 -121.02834 130 -159.89285 120 -160.89172 140 -161.89316 60 -162.89243 160 -205.15919 100 - -NAME: ROBUSTIC ACID -PRECURSORMZ: 379.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O6 -Ontology: Hydroxyisoflavonoids -INCHIKEY: MBZKDBQDALOSRP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=C(OC)C2C(O)=C1C=4C=CC(OC)=CC4)(C)C -RETENTIONTIME: -CCS: 210.5335594 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -292.11069 80 -305.08209 80 -320.10547 260 -321.10861 50 -335.12888 1000 -336.13232 220 -349.07196 130 -364.09564 640 -365.09848 140 -379.0831 60 -379.11862 590 -380.12234 140 - -NAME: ROBUSTIC ACID -PRECURSORMZ: 379.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O6 -Ontology: Hydroxyisoflavonoids -INCHIKEY: MBZKDBQDALOSRP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=C(OC)C2C(O)=C1C=4C=CC(OC)=CC4)(C)C -RETENTIONTIME: -CCS: 210.5335594 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -171.04422 100 -265.05057 160 -277.08694 120 -291.10266 170 -292.1105 370 -293.11392 70 -305.08182 690 -306.08524 130 -319.09753 140 -320.10516 570 -321.07687 80 -321.10846 110 -335.12885 660 -336.13226 140 -349.07193 1000 -350.07556 200 -364.09555 720 -365.09839 150 -379.11877 80 - -NAME: ROBUSTIC ACID -PRECURSORMZ: 379.1187133789062 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O6 -Ontology: Hydroxyisoflavonoids -INCHIKEY: MBZKDBQDALOSRP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=C(OC)C2C(O)=C1C=4C=CC(OC)=CC4)(C)C -RETENTIONTIME: -CCS: 210.5335594 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -93.03332 350 -117.03332 140 -131.04904 80 -132.02052 380 -149.05986 80 -156.02077 480 -157.06494 90 -171.04436 910 -173.02362 130 -173.05994 170 -183.04445 70 -199.03949 80 -215.03456 70 -217.05026 510 -221.0968 170 -233.09688 150 -237.05542 160 -237.09181 70 -249.09204 230 -261.05582 100 -261.09201 100 -262.06363 290 -264.04294 130 -265.05026 160 -275.07144 90 -276.07907 300 -277.08698 900 -278.09009 150 -288.07886 80 -290.05869 510 -291.06265 70 -291.10275 270 -292.10873 60 -303.06598 120 -304.0741 530 -305.08173 1000 -306.08545 180 -308.03265 330 -321.0769 350 -332.06863 140 -334.0481 230 -348.06387 680 -349.07104 620 -350.07465 90 - -NAME: ANTIMYCIN A (A1 shown) -PRECURSORMZ: 533.2504272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38N2O9 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: ZVYMCLIDNNTNCL-GFRRLMGDSA-N -SMILES: O=C(OC1C(OC(=O)C(N=C(O)C=2C=CC=C(N=CO)C2O)C(OC(=O)C1CCCCC)C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -87.04386 300 -115.07529 150 -133.03964 70 -161.0347 490 -173.07117 130 -191.08195 1000 -192.08549 90 -217.06142 70 -219.07709 390 -245.05672 130 -263.06763 50 - -NAME: ANTIMYCIN A (A1 shown) -PRECURSORMZ: 533.2504272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38N2O9 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: ZVYMCLIDNNTNCL-GFRRLMGDSA-N -SMILES: O=C(OC1C(OC(=O)C(N=C(O)C=2C=CC=C(N=CO)C2O)C(OC(=O)C1CCCCC)C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -87.04387 240 -108.04431 140 -115.07525 120 -117.04462 70 -133.0396 150 -161.03479 340 -173.07124 80 -191.08195 1000 -192.08545 90 -219.07707 70 - -NAME: ANTIMYCIN A (A1 shown) -PRECURSORMZ: 533.2504272460938 -PRECURSORTYPE: [M-H]- -FORMULA: C27H38N2O9 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: ZVYMCLIDNNTNCL-GFRRLMGDSA-N -SMILES: O=C(OC1C(OC(=O)C(N=C(O)C=2C=CC=C(N=CO)C2O)C(OC(=O)C1CCCCC)C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -87.04388 250 -107.03643 80 -108.04427 1000 -109.04756 60 -115.07527 70 -117.04466 110 -133.03966 550 -161.03467 90 -191.08199 490 - -NAME: 4-ACETOXYPHENOL -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: Phenol esters -INCHIKEY: HBMCQTHGYMTCOF-UHFFFAOYSA-N -SMILES: O=C(OC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: 130.3685245 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02043 1000 -109.0238 60 -151.03903 190 - -NAME: 4-ACETOXYPHENOL -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: Phenol esters -INCHIKEY: HBMCQTHGYMTCOF-UHFFFAOYSA-N -SMILES: O=C(OC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: 130.3685245 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.02043 1000 -109.02383 60 -151.039 50 - -NAME: 4-ACETOXYPHENOL -PRECURSORMZ: 151.0400695800781 -PRECURSORTYPE: [M-H]- -FORMULA: C8H8O3 -Ontology: Phenol esters -INCHIKEY: HBMCQTHGYMTCOF-UHFFFAOYSA-N -SMILES: O=C(OC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: 130.3685245 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.02043 1000 -109.02383 60 - -NAME: ABIETIC ACID -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.20172 320 -300.20511 270 -301.21729 1000 -302.2207 220 -303.2338 80 - -NAME: ABIETIC ACID -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.20169 240 -300.20508 230 -301.21732 1000 -302.22073 220 -303.23364 90 - -NAME: ABIETIC ACID -PRECURSORMZ: 301.21728515625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -150.0312 180 -219.82793 80 -268.94318 70 -299.20154 80 -300.2049 100 -301.21756 1000 -302.22061 160 -303.23282 80 - -NAME: ANISOMYCIN -PRECURSORMZ: 264.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO4 -Ontology: Anisoles -INCHIKEY: YKJYKKNCCRKFSL-BFHYXJOUSA-N -SMILES: O=C(OC1C(O)CNC1CC2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 165.6721175 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.95882 460 -264.16037 160 -265.14813 1000 -266.15146 70 - -NAME: ANISOMYCIN -PRECURSORMZ: 264.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO4 -Ontology: Anisoles -INCHIKEY: YKJYKKNCCRKFSL-BFHYXJOUSA-N -SMILES: O=C(OC1C(O)CNC1CC2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 165.6721175 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95882 1000 -264.16055 100 -265.1481 390 - -NAME: ANISOMYCIN -PRECURSORMZ: 264.1241149902344 -PRECURSORTYPE: [M-H]- -FORMULA: C14H19NO4 -Ontology: Anisoles -INCHIKEY: YKJYKKNCCRKFSL-BFHYXJOUSA-N -SMILES: O=C(OC1C(O)CNC1CC2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 165.6721175 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -79.95605 50 -96.95882 1000 - -NAME: NALOXONE HYDROCHLORIDE -PRECURSORMZ: 362.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22ClNO4 -Ontology: Phenanthrenes and derivatives -INCHIKEY: RGPDIGOSVORSAK-STHHAXOLSA-N -SMILES: Cl.O=C1CCC2(O)C3N(CC=C)CCC42C5=C(OC14)C(O)=CC=C5C3 -RETENTIONTIME: -CCS: 181.7078744 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -61.987 430 -74.02345 60 -129.86923 120 -130.87689 70 -144.89267 170 -162.84181 140 -186.88577 70 -188.88274 410 -189.86118 70 -190.87926 110 -228.9657 70 -232.92447 400 -233.92403 60 -234.92096 70 -255.23303 50 -270.9227 240 -272.90222 110 -274.88123 90 -286.97147 70 -288.93326 210 -298.14493 70 -304.96454 160 -306.94382 1000 -306.96179 70 -307.94351 200 -308.94058 100 -342.9617 140 -344.9408 660 -344.96085 110 -345.94055 160 -346.92035 440 -347.92062 90 -360.99286 70 -362.95135 110 - -NAME: NALOXONE HYDROCHLORIDE -PRECURSORMZ: 362.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22ClNO4 -Ontology: Phenanthrenes and derivatives -INCHIKEY: RGPDIGOSVORSAK-STHHAXOLSA-N -SMILES: Cl.O=C1CCC2(O)C3N(CC=C)CCC42C5=C(OC14)C(O)=CC=C5C3 -RETENTIONTIME: -CCS: 181.7078744 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98701 760 -129.86885 300 -144.89249 140 -162.84169 90 -188.88272 100 -214.3978 540 -214.91315 80 -232.92444 460 -268.94366 50 -270.9227 1000 -271.92221 110 -272.90201 170 -274.88159 90 -288.93317 230 -304.96417 60 -306.94385 880 -307.94351 90 -342.96149 110 -344.94055 930 -345.94086 80 -346.92041 470 - -NAME: NALOXONE HYDROCHLORIDE -PRECURSORMZ: 362.116455078125 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22ClNO4 -Ontology: Phenanthrenes and derivatives -INCHIKEY: RGPDIGOSVORSAK-STHHAXOLSA-N -SMILES: Cl.O=C1CCC2(O)C3N(CC=C)CCC42C5=C(OC14)C(O)=CC=C5C3 -RETENTIONTIME: -CCS: 181.7078744 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -61.987 420 -74.98943 110 -76.96877 50 -129.86896 250 -214.91359 290 -219.8812 50 -268.94299 130 -270.92288 1000 -270.93887 70 -271.92209 150 -272.90179 210 - -NAME: PUROMYCIN HYDROCHLORIDE -PRECURSORMZ: 542.1690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H31Cl2N7O5 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: MKSVFGKWZLUTTO-FZFAUISWSA-N -SMILES: Cl.Cl.OC(=NC1C(O)C(OC1CO)N2C=NC=3C2=NC=NC3N(C)C)C(N)CC4=CC=C(OC)C=C4 -RETENTIONTIME: -CCS: 222.408225 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.07753 1000 -163.08101 100 - -NAME: PUROMYCIN HYDROCHLORIDE -PRECURSORMZ: 542.1690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H31Cl2N7O5 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: MKSVFGKWZLUTTO-FZFAUISWSA-N -SMILES: Cl.Cl.OC(=NC1C(O)C(OC1CO)N2C=NC=3C2=NC=NC3N(C)C)C(N)CC4=CC=C(OC)C=C4 -RETENTIONTIME: -CCS: 222.408225 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.07753 1000 -163.08099 100 - -NAME: PUROMYCIN HYDROCHLORIDE -PRECURSORMZ: 542.1690673828125 -PRECURSORTYPE: [M-H]- -FORMULA: C22H31Cl2N7O5 -Ontology: Purine 3'-deoxyribonucleosides -INCHIKEY: MKSVFGKWZLUTTO-FZFAUISWSA-N -SMILES: Cl.Cl.OC(=NC1C(O)C(OC1CO)N2C=NC=3C2=NC=NC3N(C)C)C(N)CC4=CC=C(OC)C=C4 -RETENTIONTIME: -CCS: 222.408225 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.05397 160 -162.07753 1000 -163.08099 100 - -NAME: GALANTHAMINE HYDROBROMIDE -PRECURSORMZ: 366.0710144042969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22BrNO3 -Ontology: Galanthamine-type amaryllidaceae alkaloids -INCHIKEY: QORVDGQLPPAFRS-UHFFFAOYSA-N -SMILES: Br.OC1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01245 150 -61.98696 240 -78.91756 250 -80.91551 180 -89.02315 180 -96.95882 90 -265.14807 200 -283.2644 970 -284.26785 180 -365.23746 110 -367.23199 1000 -367.35809 220 -368.23529 110 - -NAME: GALANTHAMINE HYDROBROMIDE -PRECURSORMZ: 366.0710144042969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22BrNO3 -Ontology: Galanthamine-type amaryllidaceae alkaloids -INCHIKEY: QORVDGQLPPAFRS-UHFFFAOYSA-N -SMILES: Br.OC1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01248 200 -61.987 290 -78.91756 290 -80.91551 230 -89.02314 160 -96.95882 330 -197.02727 100 -214.44426 60 -265.14807 150 -283.26447 690 -284.26801 130 -365.23752 60 -367.23184 1000 -367.35843 80 -368.23511 110 - -NAME: GALANTHAMINE HYDROBROMIDE -PRECURSORMZ: 366.0710144042969 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22BrNO3 -Ontology: Galanthamine-type amaryllidaceae alkaloids -INCHIKEY: QORVDGQLPPAFRS-UHFFFAOYSA-N -SMILES: Br.OC1C=CC23C4=C(OC2C1)C(OC)=CC=C4CN(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.01248 270 -61.987 420 -78.91758 500 -79.95604 110 -80.9155 380 -89.02313 130 -96.95884 800 -183.01137 290 -197.02719 1000 -198.03522 90 -239.07469 60 -253.09048 60 -274.8812 70 -367.23099 110 - -NAME: FOLIC ACID -PRECURSORMZ: 440.13238525390614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H19N7O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N -SMILES: O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O -RETENTIONTIME: -CCS: 194.849157 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -128.03407 210 -132.04297 60 -146.04478 70 -162.04118 60 -175.04912 480 -220.08482 50 -221.09273 160 -265.0831 60 -267.10001 90 -293.07932 230 -311.08978 1000 -312.09329 140 -334.14218 70 -335.12589 50 -353.13651 170 -378.13184 200 -396.14224 560 -397.14709 110 -440.13248 140 - -NAME: FOLIC ACID -PRECURSORMZ: 440.13238525390614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H19N7O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N -SMILES: O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O -RETENTIONTIME: -CCS: 194.849157 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -92.04922 70 -128.03412 140 -132.04295 380 -135.05519 100 -136.03923 110 -146.0448 50 -162.04109 90 -174.04112 60 -175.04907 1000 -177.10242 120 -203.08194 60 -221.09274 170 -267.09998 70 -293.07919 90 -311.08987 290 -335.12625 50 -353.13663 80 -378.1319 60 -396.14227 90 - -NAME: FOLIC ACID -PRECURSORMZ: 440.13238525390614 -PRECURSORTYPE: [M-H]- -FORMULA: C19H19N7O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N -SMILES: O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O -RETENTIONTIME: -CCS: 194.849157 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -66.0084 100 -92.04925 240 -102.05477 70 -119.03507 90 -128.03404 60 -132.04297 1000 -135.05525 70 -136.03928 70 -175.04912 390 - -NAME: NIACINAMIDE -PRECURSORMZ: 121.04073333740232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6N2O -Ontology: Nicotinamides -INCHIKEY: DFPAKSUCGFBDDF-UHFFFAOYSA-N -SMILES: N=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.8042456 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98697 570 -121.02827 1000 -122.03159 90 - -NAME: NIACINAMIDE -PRECURSORMZ: 121.04073333740232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6N2O -Ontology: Nicotinamides -INCHIKEY: DFPAKSUCGFBDDF-UHFFFAOYSA-N -SMILES: N=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.8042456 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98698 760 -121.02829 1000 -122.03161 80 - -NAME: NIACINAMIDE -PRECURSORMZ: 121.04073333740232 -PRECURSORTYPE: [M-H]- -FORMULA: C6H6N2O -Ontology: Nicotinamides -INCHIKEY: DFPAKSUCGFBDDF-UHFFFAOYSA-N -SMILES: N=C(O)C=1C=NC=CC1 -RETENTIONTIME: -CCS: 121.8042456 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -61.98698 1000 -121.02828 480 - -NAME: LEVODOPA -PRECURSORMZ: 196.0615234375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H11NO4 -Ontology: Tyrosine and derivatives -INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N -SMILES: O=C(O)C(N)CC1=CC=C(O)C(O)=C1 -RETENTIONTIME: -CCS: 141.1849616 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -72.00772 200 -74.02339 80 -109.02823 170 -122.03609 310 -123.04395 80 -134.06 60 -135.04402 1000 -136.04738 80 -152.07068 50 -179.03413 380 -196.06088 310 - -NAME: LEVODOPA -PRECURSORMZ: 196.0615234375 -PRECURSORTYPE: [M-H]- -FORMULA: C9H11NO4 -Ontology: Tyrosine and derivatives -INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N -SMILES: O=C(O)C(N)CC1=CC=C(O)C(O)=C1 -RETENTIONTIME: -CCS: 141.1849616 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -72.00772 160 -74.02339 110 -107.04898 70 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origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.95599 170 -96.95876 950 -303.05356 1000 -304.0571 180 - -NAME: SANGUINARINE SULFATE -PRECURSORMZ: 428.0445556640625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H15NO8S -Ontology: Quaternary benzophenanthridine alkaloids -INCHIKEY: VDZBWCCJLPCEQQ-UHFFFAOYSA-M -SMILES: O=S(=O)([O-])O.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C -RETENTIONTIME: -CCS: 188.0228318 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.956 140 -96.95876 840 -303.05359 1000 -304.05713 180 - -NAME: SANGUINARINE SULFATE -PRECURSORMZ: 428.0445556640625 -PRECURSORTYPE: [M-H]- -FORMULA: C20H15NO8S -Ontology: Quaternary benzophenanthridine alkaloids -INCHIKEY: VDZBWCCJLPCEQQ-UHFFFAOYSA-M -SMILES: O=S(=O)([O-])O.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C -RETENTIONTIME: -CCS: 188.0228318 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.956 180 -96.95877 1000 -274.05096 100 -275.05869 100 -303.05362 360 -304.05698 60 - -NAME: ERGONOVINE MALEATE -PRECURSORMZ: 324.1717529296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23N3O2 -Ontology: Lysergamides -INCHIKEY: WVVSZNPYNCNODU-XTQGRXLLSA-N -SMILES: OC(=NC(C)CO)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1 -RETENTIONTIME: -CCS: 182.7511664 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -195.09204 80 -223.12366 280 -249.1032 100 -324.17175 260 -325.1843 1000 -326.18759 120 - -NAME: ERGONOVINE MALEATE -PRECURSORMZ: 324.1717529296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23N3O2 -Ontology: Lysergamides -INCHIKEY: WVVSZNPYNCNODU-XTQGRXLLSA-N -SMILES: OC(=NC(C)CO)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1 -RETENTIONTIME: -CCS: 182.7511664 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -180.06842 120 -180.08093 90 -183.01129 110 -195.09206 120 -197.02708 110 -198.03508 60 -223.12364 300 -249.10315 60 -325.1842 1000 -326.18735 130 - -NAME: ERGONOVINE MALEATE -PRECURSORMZ: 324.1717529296875 -PRECURSORTYPE: [M-H]- -FORMULA: C19H23N3O2 -Ontology: Lysergamides -INCHIKEY: WVVSZNPYNCNODU-XTQGRXLLSA-N -SMILES: OC(=NC(C)CO)C1C=C2C=3C=CC=C4NC=C(C43)CC2N(C)C1 -RETENTIONTIME: -CCS: 182.7511664 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -179.07329 100 -180.06845 250 -180.08109 150 -183.01132 800 -184.0193 50 -197.02704 1000 -198.03568 120 -207.09212 110 -223.12352 50 -325.18411 130 - -NAME: MITOMYCIN C -PRECURSORMZ: 333.1204528808594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N4O5 -Ontology: Mitomycins -INCHIKEY: NWIBSHFKIJFRCO-WUDYKRTCSA-N -SMILES: O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43 -RETENTIONTIME: -CCS: 180.9615603 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -60.00768 950 -175.05035 110 -201.06616 70 -216.05347 70 -226.06186 50 -227.06952 770 -228.07747 890 -229.08118 110 -240.07756 110 -242.09326 200 -258.08835 540 -259.09259 80 -272.10413 410 -273.10757 60 -290.11453 1000 -291.11859 170 - -NAME: MITOMYCIN C -PRECURSORMZ: 333.1204528808594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N4O5 -Ontology: Mitomycins -INCHIKEY: NWIBSHFKIJFRCO-WUDYKRTCSA-N -SMILES: O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43 -RETENTIONTIME: -CCS: 180.9615603 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -60.00768 1000 -175.05042 240 -188.0583 60 -201.06615 140 -203.04562 110 -216.0535 130 -227.06956 590 -228.07742 670 -229.08118 80 -240.07753 120 -242.09309 80 -258.0882 390 -272.10391 130 -290.11447 170 - -NAME: MITOMYCIN C -PRECURSORMZ: 333.1204528808594 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18N4O5 -Ontology: Mitomycins -INCHIKEY: NWIBSHFKIJFRCO-WUDYKRTCSA-N -SMILES: O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43 -RETENTIONTIME: -CCS: 180.9615603 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -60.00768 1000 -119.02377 60 -175.05043 300 -187.05043 80 -188.05843 120 -200.04579 70 -201.0663 210 -203.0455 200 -212.05853 60 -213.06609 60 -226.06155 80 -227.06963 170 -228.07732 120 - -NAME: ATROPINE SULFATE -PRECURSORMZ: 675.295654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48N2O10S -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: HSPFMJHHANCXBY-UHFFFAOYSA-N -SMILES: O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98694 1000 -96.95874 260 -358.82605 50 -380.80981 140 -492.99759 90 -493.99756 140 - -NAME: ATROPINE SULFATE -PRECURSORMZ: 675.295654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48N2O10S -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: HSPFMJHHANCXBY-UHFFFAOYSA-N -SMILES: O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -61.98694 1000 -96.95875 320 -238.87869 80 -380.81027 80 -492.99747 70 -493.99695 90 - -NAME: ATROPINE SULFATE -PRECURSORMZ: 675.295654296875 -PRECURSORTYPE: [M-H]- -FORMULA: C34H48N2O10S -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: HSPFMJHHANCXBY-UHFFFAOYSA-N -SMILES: O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=C(OCC1CC2N(C)C(C2)C1)C(C=3C=CC=CC3)CO.O=S(=O)(O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027756; origin=Vaniya/Fiehn Natural Products 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1000 -266.12671 290 -267.13956 230 - -NAME: GENTAMICIN SULFATE -PRECURSORMZ: 574.2763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H45N5O11S -Ontology: Aminocyclitol glycosides -INCHIKEY: NWQISSNHRDDWRM-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(CCC3N)C(NC)C)C(N)CC2N -RETENTIONTIME: -CCS: 226.5413342 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.01246 170 -61.98696 750 -96.95872 800 -212.92809 270 -212.94435 300 -255.23253 60 -297.15247 540 -311.16837 1000 -312.17166 90 -325.1842 660 -326.18719 60 -339.19958 60 -573.33136 230 - -NAME: GENTAMICIN SULFATE -PRECURSORMZ: 574.2763671875 -PRECURSORTYPE: [M-H]- -FORMULA: C21H45N5O11S -Ontology: Aminocyclitol glycosides -INCHIKEY: NWQISSNHRDDWRM-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(CCC3N)C(NC)C)C(N)CC2N -RETENTIONTIME: -CCS: 226.5413342 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: 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60 -353.95575 140 - -NAME: PHYSOSTIGMINE SALICYLATE -PRECURSORMZ: 412.1877746582031 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27N3O5 -Ontology: Pyrroloindoles -INCHIKEY: HZOTZTANVBDFOF-PBCQUBLHSA-N -SMILES: O=C(O)C=1C=CC=CC1O.OC(=NC)OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -61.98694 140 -93.03322 120 -96.95873 540 -98.95451 50 -99.92445 60 -137.02321 250 -213.9725 60 -228.94847 1000 -229.95198 60 -246.95927 190 -264.97809 140 -265.97583 150 -270.82858 60 -272.93866 530 -273.82712 80 -290.94919 100 -293.17929 70 -309.96573 200 -325.1842 380 -326.18741 240 - -NAME: PHYSOSTIGMINE SALICYLATE -PRECURSORMZ: 412.1877746582031 -PRECURSORTYPE: [M-H]- -FORMULA: C22H27N3O5 -Ontology: Pyrroloindoles -INCHIKEY: HZOTZTANVBDFOF-PBCQUBLHSA-N -SMILES: O=C(O)C=1C=CC=CC1O.OC(=NC)OC1=CC=C2C(=C1)C3(C)CCN(C)C3N2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -61.98695 140 -79.95601 80 -93.03325 760 -96.95875 1000 -98.95457 60 -99.92446 110 -137.02325 120 -152.91653 150 -167.0016 90 -183.01128 220 -192.9809 80 -197.02704 180 -213.9929 50 -214.99057 50 -228.9485 740 -246.95932 140 -265.97583 70 - -NAME: PILOCARPINE NITRATE -PRECURSORMZ: 270.1095275878906 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17N3O5 -Ontology: Gamma butyrolactones -INCHIKEY: FQTIRVOROACNDP-GNAZCLTHSA-O -SMILES: O=C1OCC(CC2=C[NH+]=CN2C)C1CC.O=N(=O)[O-] -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98695 360 -62.96274 70 -98.95459 70 -100.93231 60 -115.91946 190 -119.92242 70 -130.94295 320 -151.9124 60 -158.93794 110 -162.94359 80 -179.88179 120 -185.02695 90 -207.93915 100 -222.9005 100 -267.26929 60 -269.08725 50 -269.12143 1000 -269.2486 530 -270.12476 150 -270.25195 90 -270.82864 70 - -NAME: PILOCARPINE NITRATE -PRECURSORMZ: 270.1095275878906 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17N3O5 -Ontology: Gamma butyrolactones -INCHIKEY: FQTIRVOROACNDP-GNAZCLTHSA-O -SMILES: O=C1OCC(CC2=C[NH+]=CN2C)C1CC.O=N(=O)[O-] -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -61.98695 580 -62.96275 130 -89.92431 130 -90.92219 60 -98.95462 140 -99.92447 50 -100.93225 100 -115.91945 450 -116.92719 70 -119.92239 120 -130.94295 230 -158.93805 180 -162.94368 100 -179.88176 160 -185.02699 120 -197.02705 160 -198.03511 90 -216.0522 60 -230.02512 70 -269.12155 1000 -269.24863 250 -270.12485 140 - -NAME: PILOCARPINE NITRATE -PRECURSORMZ: 270.1095275878906 -PRECURSORTYPE: [M-H]- -FORMULA: C11H17N3O5 -Ontology: Gamma butyrolactones -INCHIKEY: FQTIRVOROACNDP-GNAZCLTHSA-O -SMILES: O=C1OCC(CC2=C[NH+]=CN2C)C1CC.O=N(=O)[O-] -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -61.98695 900 -62.96273 150 -79.95597 100 -89.92434 330 -90.92222 100 -96.95875 60 -98.95461 180 -99.92451 210 -100.93233 130 -115.91944 770 -116.91962 80 -116.9272 180 -119.92246 60 -158.93803 70 -179.8817 110 -183.01129 270 -185.02701 70 -197.02702 1000 -198.03476 100 -230.02499 80 -269.12149 120 - -NAME: POLYMYXIN B SULFATE -PRECURSORMZ: 1299.7099609375 -PRECURSORTYPE: [M-H]- -FORMULA: C56H100N16O17S -Ontology: Polypeptides -INCHIKEY: HFMDLUQUEXNBOP-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC(=NC(C(O)=NC(C(O)=NC(C(O)=NC1C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC1)C(O)C)CCN)CCN)CC(C)C)CC=2C=CC=CC2)CCN)CCN)C(O)C)CCN)CCCCC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95872 1000 - -NAME: POLYMYXIN B SULFATE -PRECURSORMZ: 1299.7099609375 -PRECURSORTYPE: [M-H]- -FORMULA: C56H100N16O17S -Ontology: Polypeptides -INCHIKEY: HFMDLUQUEXNBOP-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC(=NC(C(O)=NC(C(O)=NC(C(O)=NC1C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC1)C(O)C)CCN)CCN)CC(C)C)CC=2C=CC=CC2)CCN)CCN)C(O)C)CCN)CCCCC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95872 1000 - -NAME: POLYMYXIN B SULFATE -PRECURSORMZ: 1299.7099609375 -PRECURSORTYPE: [M-H]- -FORMULA: C56H100N16O17S -Ontology: Polypeptides -INCHIKEY: HFMDLUQUEXNBOP-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC(=NC(C(O)=NC(C(O)=NC(C(O)=NC1C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC1)C(O)C)CCN)CCN)CC(C)C)CC=2C=CC=CC2)CCN)CCN)C(O)C)CCN)CCCCC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.95872 1000 - -NAME: COENZYME B12 -PRECURSORMZ: 1577.6510009765623 -PRECURSORTYPE: [M-H]- -FORMULA: C72H101CoN18O17P -Ontology: Cobalamin derivatives -INCHIKEY: WRWWTOMEVYIOFE-CXGXMSGESA-L -SMILES: [Co+2].O=P(O)(OC(C)CN=C(O)CCC1(C2=NC(C1CC(=N)O)C3(NC(=C(C4=NC(=CC5=NC(=C2C)C(CCC([O-])=N)C5(C)C)C(CCC([O-])=N)C4(C)CC(=N)O)C)C(CCC([O-])=N)C3(C)CC(=N)O)C)C)OC6C(O)C(OC6CO)[N+]7=CNC=8C=C(C(=CC87)C)C.OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -134.04587 190 -325.18384 60 -339.07474 1000 -340.07758 120 -357.08533 190 -1269.52319 220 -1270.52771 110 -1326.54346 150 -1327.54858 60 -1328.55286 60 - -NAME: COENZYME B12 -PRECURSORMZ: 1577.6510009765623 -PRECURSORTYPE: [M-H]- -FORMULA: C72H101CoN18O17P -Ontology: Cobalamin derivatives -INCHIKEY: WRWWTOMEVYIOFE-CXGXMSGESA-L -SMILES: [Co+2].O=P(O)(OC(C)CN=C(O)CCC1(C2=NC(C1CC(=N)O)C3(NC(=C(C4=NC(=CC5=NC(=C2C)C(CCC([O-])=N)C5(C)C)C(CCC([O-])=N)C4(C)CC(=N)O)C)C(CCC([O-])=N)C3(C)CC(=N)O)C)C)OC6C(O)C(OC6CO)[N+]7=CNC=8C=C(C(=CC87)C)C.OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.04585 140 -339.07449 1000 -340.07776 90 -357.08517 120 -712.74933 100 - -NAME: COENZYME B12 -PRECURSORMZ: 1577.6510009765623 -PRECURSORTYPE: [M-H]- -FORMULA: C72H101CoN18O17P -Ontology: Cobalamin derivatives -INCHIKEY: WRWWTOMEVYIOFE-CXGXMSGESA-L -SMILES: [Co+2].O=P(O)(OC(C)CN=C(O)CCC1(C2=NC(C1CC(=N)O)C3(NC(=C(C4=NC(=CC5=NC(=C2C)C(CCC([O-])=N)C5(C)C)C(CCC([O-])=N)C4(C)CC(=N)O)C)C(CCC([O-])=N)C3(C)CC(=N)O)C)C)OC6C(O)C(OC6CO)[N+]7=CNC=8C=C(C(=CC87)C)C.OC1C(O)C(OC1N2C=NC=3C(=NC=NC32)N)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 142 -111.30711 70 -111.95408 70 -112.32755 70 -113.21864 70 -114.44344 80 -115.96956 60 -119.05287 60 -119.08028 70 -120.23198 60 -122.33498 60 -123.99347 70 -124.4186 60 -124.86317 60 -125.37877 70 -130.22379 60 -132.15598 70 -132.52855 60 -132.56232 70 -134.04596 560 -134.56001 60 -135.72719 70 -136.4153 60 -136.42972 70 -136.98149 70 -137.16499 60 -137.35576 60 -142.14906 70 -145.07587 730 -148.16006 60 -150.29832 70 -153.75494 60 -157.05614 60 -165.77872 60 -167.30188 60 -170.72772 60 -170.75626 70 -173.36661 60 -174.07185 60 -176.10477 70 -180.87024 70 -182.08383 60 -183.01111 390 -184.38219 60 -185.44453 60 -189.53242 60 -192.65845 90 -196.65993 70 -197.02663 70 -198.99951 70 -201.04729 80 -201.80515 60 -206.05554 70 -209.92441 80 -212.97957 70 -213.27493 80 -215.02635 60 -216.14613 70 -219.9894 70 -219.99181 60 -220.00479 1000 -220.02316 210 -220.03612 80 -226.20143 70 -232.91554 60 -236.04053 70 -239.05951 60 -240.89987 70 -251.47939 60 -266.19592 70 -266.96289 160 -268.94296 410 -268.961 70 -281.42047 70 -284.54504 80 -290.72449 70 -298.5202 70 -304.67566 60 -312.6134 70 -317.76843 70 -323.54974 70 -335.00409 70 -339.07498 170 -342.35889 60 -342.96188 260 -343.55493 80 -345.44986 80 -351.39813 80 -357.85403 70 -361.65912 70 -370.91724 60 -394.08215 70 -402.92798 680 -403.92786 160 -416.33356 70 -416.97791 60 -420.01761 70 -423.29477 70 -429.24176 60 -439.56232 80 -448.04407 70 -465.38254 70 -465.54349 70 -472.78058 70 -484.04163 70 -492.10016 60 -543.06134 80 -552.33868 70 -554.38092 60 -557.74353 60 -561.0918 60 -577.4303 60 -585.21893 60 -591.2547 70 -602.63336 70 -610.37738 80 -616.51392 80 -629.41425 70 -683.2229 80 -692.50464 80 -734.70453 70 -744.87231 80 -762.09198 90 -801.94812 80 -858.6026 70 -893.92438 70 -907.34467 70 -934.25275 70 -937.60022 70 -946.67078 70 -962.03833 70 -1026.09766 100 -1081.91357 70 -1175.41296 80 -1236.0813 70 -1259.65149 70 -1316.10938 70 -1364.3241 80 -1383.76392 90 -1416.14453 80 -1448.09009 70 -1450.51526 70 -1549.99536 80 - -NAME: Teichomycin -PRECURSORMZ: 1874.5335693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C88H97Cl2N9O33 -Ontology: Cyclic peptides -INCHIKEY: BJNLLBUOHPVGFT-QRZIFLFXSA-N -SMILES: O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(N=C(O)C(N)C5=CC=C(O)C(OC6=CC(O)=CC4=C6)=C5)CC7=CC=C(OC=8C=C3C=C(OC9=CC=C(C=C9Cl)C2OC%10OC(CO)C(O)C(O)C%10N=C(O)C)C8OC%11OC(CO)C(O)C(O)C%11N=C(O)CCCCCCCCC)C(Cl)=C7)C%12=CC=C(O)C(=C%12)C%13=C(OC%14OC(CO)C(O)C(O)C%14O)C=C(O)C=C%131 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 73 -183.01128 110 -213.05475 320 -240.0659 50 -256.06091 130 -265.1481 90 -268.0611 80 -297.15253 140 -304.22488 50 -311.16815 480 -325.18375 1000 -326.18729 90 -339.19904 280 -713.05493 130 -714.05347 130 -738.12982 70 -755.15466 200 -773.02246 280 -774.02051 200 -775.02332 90 -781.13586 170 -798.16058 500 -799.16553 150 -800.15894 130 -952.19714 50 -977.18451 60 -994.20953 100 -995.2005 270 -996.20563 90 -997.19458 90 -1012.22089 140 -1020.19299 90 -1037.21387 80 -1038.20471 530 -1039.2074 230 -1040.20642 150 -1048.19678 100 -1055.23047 280 -1056.22363 60 -1060.18396 210 -1061.18445 90 -1062.19116 60 -1063.19348 90 -1073.19006 60 -1074.18201 300 -1075.18677 140 -1076.18152 120 -1077.20471 190 -1081.21057 60 -1091.20374 210 -1092.20691 100 -1093.20032 80 -1096.1604 130 -1097.16516 150 -1099.1665 80 -1113.18542 180 -1114.18665 70 -1115.18115 70 -1117.18579 390 -1118.1842 150 -1119.1803 190 -1134.20996 400 -1135.20605 160 -1136.20325 190 -1137.20422 110 -1139.16858 450 -1140.1687 180 -1141.16431 390 -1142.16919 90 -1156.19019 460 -1157.19141 200 -1158.18982 350 -1159.19141 100 -1180.16919 50 - -NAME: Teichomycin -PRECURSORMZ: 1874.5335693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C88H97Cl2N9O33 -Ontology: Cyclic peptides -INCHIKEY: BJNLLBUOHPVGFT-QRZIFLFXSA-N -SMILES: O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(N=C(O)C(N)C5=CC=C(O)C(OC6=CC(O)=CC4=C6)=C5)CC7=CC=C(OC=8C=C3C=C(OC9=CC=C(C=C9Cl)C2OC%10OC(CO)C(O)C(O)C%10N=C(O)C)C8OC%11OC(CO)C(O)C(O)C%11N=C(O)CCCCCCCCC)C(Cl)=C7)C%12=CC=C(O)C(=C%12)C%13=C(OC%14OC(CO)C(O)C(O)C%14O)C=C(O)C=C%131 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -134.02359 80 -136.03908 200 -183.01102 830 -197.02718 100 -213.05486 1000 -225.05505 200 -238.05049 160 -240.06619 430 -252.0666 170 -266.0455 260 -267.05341 310 -268.06113 340 -280.06107 90 -304.2001 320 -304.22278 440 -311.16818 760 -325.18359 950 -339.19867 160 -377.98013 80 -667.12012 70 -713.61768 140 -713.68744 100 -713.80139 60 -713.92792 70 -714.01349 400 - -NAME: Teichomycin -PRECURSORMZ: 1874.5335693359377 -PRECURSORTYPE: [M-H]- -FORMULA: C88H97Cl2N9O33 -Ontology: Cyclic peptides -INCHIKEY: BJNLLBUOHPVGFT-QRZIFLFXSA-N -SMILES: O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C4N=C(O)C(N=C(O)C(N)C5=CC=C(O)C(OC6=CC(O)=CC4=C6)=C5)CC7=CC=C(OC=8C=C3C=C(OC9=CC=C(C=C9Cl)C2OC%10OC(CO)C(O)C(O)C%10N=C(O)C)C8OC%11OC(CO)C(O)C(O)C%11N=C(O)CCCCCCCCC)C(Cl)=C7)C%12=CC=C(O)C(=C%12)C%13=C(OC%14OC(CO)C(O)C(O)C%14O)C=C(O)C=C%131 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -134.0235 130 -136.03915 360 -146.02327 80 -183.01118 1000 -197.0269 240 -213.05487 550 -220.03894 190 -220.05148 140 -225.0555 300 -238.05048 270 -240.06645 240 -250.05049 60 -252.06615 190 -266.04568 300 -267.05331 70 -268.0614 180 -277.06055 50 -280.06064 80 -311.16882 90 -325.18378 350 -342.96161 70 -377.97876 140 -378.98431 60 -402.92679 80 - -NAME: d-LIMONENE -PRECURSORMZ: 135.117919921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16 -Ontology: Menthane monoterpenoids -INCHIKEY: XMGQYMWWDOXHJM-JTQLQIEISA-N -SMILES: C=C(C)C1CC=C(C)CC1 -RETENTIONTIME: -CCS: 132.7125905 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -79.95598 60 -80.9638 320 -93.0332 1000 -93.04437 130 -133.99048 90 -134.86406 540 -136.86163 190 -137.02315 380 - -NAME: d-LIMONENE -PRECURSORMZ: 135.117919921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16 -Ontology: Menthane monoterpenoids -INCHIKEY: XMGQYMWWDOXHJM-JTQLQIEISA-N -SMILES: C=C(C)C1CC=C(C)CC1 -RETENTIONTIME: -CCS: 132.7125905 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027965; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -79.95597 70 -80.96378 300 -93.0332 1000 -93.04435 110 -134.86403 390 -136.86156 140 -137.02315 180 - -NAME: d-LIMONENE -PRECURSORMZ: 135.117919921875 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16 -Ontology: Menthane monoterpenoids -INCHIKEY: XMGQYMWWDOXHJM-JTQLQIEISA-N -SMILES: C=C(C)C1CC=C(C)CC1 -RETENTIONTIME: -CCS: 132.7125905 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -79.95596 100 -80.96378 240 -93.0332 1000 -93.04433 80 -134.86404 160 -136.86157 60 - -NAME: MONENSIN SODIUM (monensin A is shown) -PRECURSORMZ: 689.4246215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H63NaO10 -Ontology: Ketals -INCHIKEY: GYPNBQUSNIBSGD-DUDHYVAZSA-M -SMILES: [Na+].O=C([O-])C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CC)C(C)CC5C)CC(O)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -57.03314 80 -87.04374 710 -97.06446 200 -99.04378 120 -101.05941 1000 -125.05953 120 -137.0571 60 -137.09592 90 -139.0752 50 -151.07283 420 -153.09087 320 -177.08867 70 -195.06293 200 -201.11238 50 -253.10559 60 -289.14194 50 -351.17853 90 -379.17349 210 -397.18378 70 -560.2962 200 -691.40381 110 - -NAME: MONENSIN SODIUM (monensin A is shown) -PRECURSORMZ: 689.4246215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H63NaO10 -Ontology: Ketals -INCHIKEY: GYPNBQUSNIBSGD-DUDHYVAZSA-M -SMILES: [Na+].O=C([O-])C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CC)C(C)CC5C)CC(O)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -57.03314 210 -85.02811 60 -87.04375 840 -97.06446 830 -99.04375 130 -101.05939 1000 -113.05939 60 -125.05956 230 -137.05721 110 -137.09595 310 -151.07286 700 -153.0909 260 -165.09094 100 -177.08879 140 -195.063 120 -289.14212 130 -351.17871 90 - -NAME: MONENSIN SODIUM (monensin A is shown) -PRECURSORMZ: 689.4246215820312 -PRECURSORTYPE: [M-H]- -FORMULA: C37H63NaO10 -Ontology: Ketals -INCHIKEY: GYPNBQUSNIBSGD-DUDHYVAZSA-M -SMILES: [Na+].O=C([O-])C(C)C(OC)C(C)C1OC2(OC(C)(CC2)C3OC(CC)(CC3)C4OC(CC4C)C5OC(O)(CC)C(C)CC5C)CC(O)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.03314 220 -71.04881 60 -83.04877 60 -87.04375 220 -97.06453 1000 -101.05945 170 -125.05937 80 -137.09586 170 - -NAME: PACLITAXEL -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF027994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02818 1000 -122.03153 60 -319.15475 190 - -NAME: PACLITAXEL -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF027995; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.02818 1000 -122.03152 60 -319.15475 220 - -NAME: PACLITAXEL -PRECURSORMZ: 852.3236694335938 -PRECURSORTYPE: [M-H]- -FORMULA: C47H51NO14 -Ontology: Taxanes and derivatives -INCHIKEY: RCINICONZNJXQF-MZXODVADSA-N -SMILES: O=C(OC1C2C3(OC(=O)C)COC3CC(O)C2(C(=O)C(OC(=O)C)C4=C(C)C(OC(=O)C(O)C(N=C(O)C=5C=CC=CC5)C=6C=CC=CC6)CC1(O)C4(C)C)C)C=7C=CC=CC7 -RETENTIONTIME: -CCS: 255.184443 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF027996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.04882 70 -121.0282 1000 -165.09094 100 -219.83382 60 -319.15463 170 - -NAME: ALLANTOIN -PRECURSORMZ: 157.0367126464844 -PRECURSORTYPE: [M-H]- -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: 127.4549827 -IONMODE: Negative 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C25H43NO18 -Ontology: Aminocyclitol glycosides -INCHIKEY: CEMXHAPUFJOOSV-UHFFFAOYSA-N -SMILES: O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028085; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.01241 100 -61.9869 1000 -89.02301 90 -255.23264 190 -283.2637 200 -297.15265 130 -311.1683 220 -325.18408 260 -339.19955 290 - -NAME: ACARBOSE -PRECURSORMZ: 644.24072265625 -PRECURSORTYPE: [M-H]- -FORMULA: C25H43NO18 -Ontology: Aminocyclitol glycosides -INCHIKEY: CEMXHAPUFJOOSV-UHFFFAOYSA-N -SMILES: O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01241 130 -61.98691 1000 -96.95864 110 -183.0112 440 -197.02684 190 - -NAME: VANCOMYCIN HYDROCHLORIDE -PRECURSORMZ: 1482.3995361328123 -PRECURSORTYPE: [M-H]- -FORMULA: C66H76Cl3N9O24 -Ontology: Oligopeptides -INCHIKEY: LCTORFDMHNKUSG-XTTLPDOESA-N -SMILES: Cl.O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C(N=C(O)C(N=C(O)C(NC)CC(C)C)C(O)C4=CC=C(OC5=CC3=CC(OC6=CC=C(C=C6Cl)C2O)=C5OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(N)(C)C8)C(Cl)=C4)CC(=N)O)C9=CC=C(O)C(=C9)C%10=C(O)C=C(O)C=C%101 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -113.0342 120 -154.98926 550 -156.98637 70 -200.13951 300 -213.05486 250 -230.08151 90 -254.04518 50 -268.06119 120 -287.10321 200 -307.07187 100 -308.05634 70 -309.0878 60 -313.0827 80 -314.1828 50 -325.08243 1000 -326.08585 130 -342.10883 60 -347.06448 80 -368.08792 170 -370.1037 250 -473.05502 50 -491.06436 400 -492.06766 80 -493.06213 60 -527.04114 130 -703.11377 90 -728.10669 120 -746.11847 250 -747.12097 90 -748.1181 60 -781.08673 490 -782.09015 180 -783.08557 150 - -NAME: VANCOMYCIN HYDROCHLORIDE -PRECURSORMZ: 1482.3995361328123 -PRECURSORTYPE: [M-H]- -FORMULA: C66H76Cl3N9O24 -Ontology: Oligopeptides -INCHIKEY: LCTORFDMHNKUSG-XTTLPDOESA-N -SMILES: Cl.O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C(N=C(O)C(N=C(O)C(NC)CC(C)C)C(O)C4=CC=C(OC5=CC3=CC(OC6=CC=C(C=C6Cl)C2O)=C5OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(N)(C)C8)C(Cl)=C4)CC(=N)O)C9=CC=C(O)C(=C9)C%10=C(O)C=C(O)C=C%101 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -113.0342 280 -133.02817 60 -154.98927 1000 -156.98634 150 -174.01846 80 -185.05977 110 -188.07068 60 -200.13948 460 -211.0392 110 -212.04691 60 -212.0706 60 -213.05493 530 -225.05489 170 -226.04985 70 -230.08162 210 -238.0502 160 -240.0659 200 -242.08159 170 -250.05028 110 -252.06599 60 -253.0502 80 -254.04532 140 -264.06622 120 -266.0455 90 -267.05307 130 -268.0611 170 -270.07678 60 -280.06094 120 -281.09256 70 -282.07654 100 -287.10327 200 -307.07175 210 -308.05621 150 -325.08249 700 -326.08542 90 -404.03256 190 -728.10718 150 - -NAME: VANCOMYCIN HYDROCHLORIDE -PRECURSORMZ: 1482.3995361328123 -PRECURSORTYPE: [M-H]- -FORMULA: C66H76Cl3N9O24 -Ontology: Oligopeptides -INCHIKEY: LCTORFDMHNKUSG-XTTLPDOESA-N -SMILES: Cl.O=C(O)C1N=C(O)C2N=C(O)C(N=C(O)C3N=C(O)C(N=C(O)C(N=C(O)C(NC)CC(C)C)C(O)C4=CC=C(OC5=CC3=CC(OC6=CC=C(C=C6Cl)C2O)=C5OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(N)(C)C8)C(Cl)=C4)CC(=N)O)C9=CC=C(O)C(=C9)C%10=C(O)C=C(O)C=C%101 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -113.03426 60 -133.02803 60 -146.02338 100 -154.98926 1000 -156.98637 140 -181.06462 60 -183.04411 120 -185.05975 130 -210.05502 110 -211.03931 90 -212.07091 80 -213.05472 150 -222.05505 70 -225.05482 150 -226.04985 90 -238.05025 230 -240.06589 160 -249.04239 120 -250.04997 90 -266.04535 110 -267.05322 60 - -NAME: BIOTIN -PRECURSORMZ: 243.0808868408203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -74.00555 80 -122.09615 130 -156.08411 160 -165.10226 100 -166.08626 700 -167.08963 60 -199.09013 90 -200.07416 860 -201.0777 80 -209.09239 60 -243.08026 1000 -244.08386 100 - -NAME: BIOTIN -PRECURSORMZ: 243.0808868408203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -68.04914 150 -74.00555 150 -95.02367 60 -120.08056 90 -122.09621 370 -139.05736 150 -156.08398 400 -165.10213 130 -166.08615 1000 -167.08965 70 -197.09232 90 -200.07426 790 -216.6758 60 -243.08041 390 - -NAME: BIOTIN -PRECURSORMZ: 243.0808868408203 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 140 -59.02366 50 -68.01273 120 -68.04913 890 -71.98988 410 -74.00555 900 -95.0237 1000 -103.0573 510 -111.05503 80 -122.09612 430 -130.06816 110 -139.05736 690 -153.10211 190 -154.08615 190 -156.08411 550 -166.08635 420 -200.0743 160 -219.91611 190 - -NAME: THEOBROMINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C2=C(N=CN2C)N1C -RETENTIONTIME: -CCS: 136.8254768 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.05629 1000 -180.05997 70 - -NAME: THEOBROMINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C2=C(N=CN2C)N1C -RETENTIONTIME: -CCS: 136.8254768 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.01238 60 -61.9869 70 -94.97941 70 -148.89929 110 -179.05627 1000 -180.05989 70 - -NAME: THEOBROMINE -PRECURSORMZ: 179.0574493408203 -PRECURSORTYPE: [M-H]- -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C2=C(N=CN2C)N1C -RETENTIONTIME: -CCS: 136.8254768 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.01239 540 -61.98689 680 -71.01241 140 -78.9576 80 -79.95593 410 -80.96375 50 -87.00733 70 -93.03312 60 -94.97943 550 -96.95869 410 -99.92439 200 -105.03631 60 -106.93415 80 -121.02793 140 -122.03479 210 -122.89279 130 -136.05048 90 -148.89931 1000 -149.00845 90 -164.03284 380 -179.05634 870 -180.85852 50 - -NAME: PUTRESCINE DIHYDROCHLORIDE -PRECURSORMZ: 159.0461273193359 -PRECURSORTYPE: [M-H]- -FORMULA: C4H14Cl2N2 -Ontology: Monoalkylamines -INCHIKEY: XXWCODXIQWIHQN-UHFFFAOYSA-N -SMILES: Cl.Cl.NCCCCN -RETENTIONTIME: -CCS: 113.3187956 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -157.12212 60 -158.84541 80 -160.84085 1000 - -NAME: PUTRESCINE DIHYDROCHLORIDE -PRECURSORMZ: 159.0461273193359 -PRECURSORTYPE: [M-H]- -FORMULA: C4H14Cl2N2 -Ontology: Monoalkylamines -INCHIKEY: XXWCODXIQWIHQN-UHFFFAOYSA-N -SMILES: Cl.Cl.NCCCCN -RETENTIONTIME: -CCS: 113.3187956 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98689 110 -158.84552 80 -160.8409 1000 - -NAME: PUTRESCINE DIHYDROCHLORIDE -PRECURSORMZ: 159.0461273193359 -PRECURSORTYPE: [M-H]- -FORMULA: C4H14Cl2N2 -Ontology: Monoalkylamines -INCHIKEY: XXWCODXIQWIHQN-UHFFFAOYSA-N -SMILES: Cl.Cl.NCCCCN -RETENTIONTIME: -CCS: 113.3187956 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -61.98689 600 -158.84526 70 -160.84085 1000 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0666198730469 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: Pyridoxines -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -108.04413 50 -122.05978 350 -138.05478 180 -150.05481 1000 -151.05809 80 -166.04982 270 -168.0654 250 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0666198730469 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: Pyridoxines -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.03629 60 -108.04409 230 -121.05193 150 -122.05977 870 -123.06305 60 -135.03127 60 -138.05473 330 -150.05479 1000 -151.0582 80 -166.04984 300 -168.06551 100 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0666198730469 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: Pyridoxines -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -92.04915 70 -107.03626 200 -108.04413 630 -110.05978 70 -120.04413 50 -121.052 340 -122.05977 1000 -123.06314 70 -135.03128 80 -138.05476 280 -150.05482 260 -166.04985 80 - -NAME: ARECOLINE HYDROBROMIDE -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.01239 1000 -78.91744 470 -79.95592 100 -80.91538 410 -103.00229 80 -115.91933 50 -184.00078 80 -207.95163 50 -232.03653 120 -232.80508 210 -233.15405 90 -233.80319 200 -234.0636 90 -234.80266 250 -235.80099 150 -236.09483 60 - -NAME: ARECOLINE HYDROBROMIDE -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 1000 -78.91744 570 -79.95593 170 -80.91538 520 -103.0023 60 -184.0007 130 -232.03662 70 -232.80519 180 -233.15419 80 -233.80333 180 -234.80275 210 -235.80119 130 - -NAME: ARECOLINE HYDROBROMIDE -PRECURSORMZ: 234.0135040283203 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14BrNO2 -Ontology: Alkaloids and derivatives -INCHIKEY: AXOJRQLKMVSHHZ-UHFFFAOYSA-N -SMILES: Br.O=C(OC)C1=CCCN(C)C1 -RETENTIONTIME: -CCS: 136.4514408 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.01239 1000 -78.91744 810 -79.95593 330 -80.9154 760 -152.84792 160 -154.84578 150 -169.84073 70 -184.00081 60 -232.8054 80 -233.80324 90 -234.80289 100 -235.80118 70 - -NAME: CYCLOSPORINE -PRECURSORMZ: 1200.8341064453123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H111N11O12 -Ontology: Cyclosporins -INCHIKEY: PMATZTZNYRCHOR-KMSBSJHKSA-N -SMILES: 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- -NAME: CYCLOSPORINE -PRECURSORMZ: 1200.8341064453123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H111N11O12 -Ontology: Cyclosporins -INCHIKEY: PMATZTZNYRCHOR-KMSBSJHKSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C(C(O)=NC(C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N(C)C1)CC)C(O)C(C)CC=CC)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: 392.0282896 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 42 -87.05497 110 -88.03893 70 -97.0393 120 -101.07066 380 -113.07065 80 -115.08637 190 -124.03905 80 -125.03429 60 -127.04999 140 -129.10202 140 -141.0657 160 -143.11768 720 -144.10175 190 -153.10204 90 -154.07361 110 -155.08141 610 -157.13338 290 -168.08934 70 -169.09723 150 -172.108 170 -181.09729 80 -182.10521 110 -183.1131 150 -186.12376 490 -197.12869 1000 -198.13222 70 -200.13959 70 -207.14963 70 -210.14934 70 -214.15558 80 -225.1602 150 -226.11911 60 -228.17113 110 -239.17603 60 -240.17105 50 -242.18697 80 -256.20267 260 -268.16632 70 -282.18201 200 -284.23395 100 -299.20844 180 -310.21332 110 - -NAME: CYCLOSPORINE -PRECURSORMZ: 1200.8341064453123 -PRECURSORTYPE: [M-H]- -FORMULA: C62H111N11O12 -Ontology: Cyclosporins -INCHIKEY: PMATZTZNYRCHOR-KMSBSJHKSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C(C(O)=NC(C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N(C)C1)CC)C(O)C(C)CC=CC)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: 392.0282896 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -84.00767 120 -87.05497 450 -88.03899 120 -97.0393 440 -98.02337 50 -101.07065 1000 -111.05502 200 -112.02642 210 -112.039 50 -113.03426 60 -113.07066 240 -115.08632 1000 -125.0343 510 -125.07072 60 -126.04218 170 -127.05008 180 -127.08634 70 -129.10197 350 -139.05003 290 -141.0657 120 -143.11771 490 -144.1017 100 -152.07051 80 -153.06573 90 -153.10226 80 -155.08147 460 -157.13347 190 -167.08151 290 -169.09715 100 -172.10812 270 -181.09723 400 -182.10498 270 -186.12386 180 -197.12863 270 -209.09242 410 -219.76575 70 - -NAME: THIAMINE -PRECURSORMZ: 264.1050109863281 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H17N4OS]+ -Ontology: Thiamines -INCHIKEY: JZRWCGZRTZMZEH-UHFFFAOYSA-N -SMILES: N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C -RETENTIONTIME: -CCS: 163.8682397 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.06638 1000 -148.06952 70 -265.14752 70 - -NAME: THIAMINE -PRECURSORMZ: 264.1050109863281 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H17N4OS]+ -Ontology: Thiamines -INCHIKEY: JZRWCGZRTZMZEH-UHFFFAOYSA-N -SMILES: N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C -RETENTIONTIME: -CCS: 163.8682397 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95867 70 -147.06628 1000 -148.06956 70 - -NAME: THIAMINE -PRECURSORMZ: 264.1050109863281 -PRECURSORTYPE: [M-H]- -FORMULA: [C12H17N4OS]+ -Ontology: Thiamines -INCHIKEY: JZRWCGZRTZMZEH-UHFFFAOYSA-N -SMILES: N=C1NC(=NC=C1C[N+]2=CSC(=C2C)CCO)C -RETENTIONTIME: -CCS: 163.8682397 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.95867 150 -147.06633 1000 -148.06963 70 - -NAME: ASCORBIC ACID -PRECURSORMZ: 175.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O6 -Ontology: Butenolides -INCHIKEY: CIWBSHSKHKDKBQ-JLAZNSOCSA-N -SMILES: O=C1OC(C(O)=C1O)C(O)CO -RETENTIONTIME: -CCS: 129.8003609 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01241 280 -71.01242 400 -87.00734 520 -112.9867 60 -115.00236 1000 -142.99734 170 -175.02371 280 - -NAME: ASCORBIC ACID -PRECURSORMZ: 175.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O6 -Ontology: Butenolides -INCHIKEY: CIWBSHSKHKDKBQ-JLAZNSOCSA-N -SMILES: O=C1OC(C(O)=C1O)C(O)CO -RETENTIONTIME: -CCS: 129.8003609 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0124 390 -71.01243 480 -87.00734 1000 -112.98671 50 -115.00233 800 -124.98674 60 -142.99731 110 -175.02367 70 - -NAME: ASCORBIC ACID -PRECURSORMZ: 175.0248107910156 -PRECURSORTYPE: [M-H]- -FORMULA: C6H8O6 -Ontology: Butenolides -INCHIKEY: CIWBSHSKHKDKBQ-JLAZNSOCSA-N -SMILES: O=C1OC(C(O)=C1O)C(O)CO -RETENTIONTIME: -CCS: 129.8003609 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.0124 220 -71.01242 190 -87.00733 1000 -115.00236 110 - -NAME: NETILMICIN SULFATE -PRECURSORMZ: 572.2606811523438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H43N5O11S -Ontology: Aminocyclitol glycosides -INCHIKEY: PQHZSWZPVGHDEZ-UIQTUGNFSA-N -SMILES: O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)CC2NCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -59.01242 390 -61.98694 980 -89.02303 170 -89.04144 110 -96.95875 230 -121.02815 260 -125.09599 170 -171.10167 60 -187.09682 60 -212.87248 500 -212.88564 1000 -212.89784 470 -223.02788 130 -236.10493 100 -255.23315 270 -265.14767 70 -283.26379 80 -311.16809 210 -325.18405 730 -445.08368 100 -571.35144 520 -572.3515 50 -572.43164 60 - -NAME: NETILMICIN SULFATE -PRECURSORMZ: 572.2606811523438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H43N5O11S -Ontology: Aminocyclitol glycosides -INCHIKEY: PQHZSWZPVGHDEZ-UIQTUGNFSA-N -SMILES: O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)CC2NCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.01241 220 -61.98693 560 -96.95868 490 -212.8815 1000 -325.18427 370 - -NAME: NETILMICIN SULFATE -PRECURSORMZ: 572.2606811523438 -PRECURSORTYPE: [M-H]- -FORMULA: C21H43N5O11S -Ontology: Aminocyclitol glycosides -INCHIKEY: PQHZSWZPVGHDEZ-UIQTUGNFSA-N -SMILES: O=S(=O)(O)O.OC1C(OCC(O)(C)C1NC)OC2C(O)C(OC3OC(=CCC3N)CN)C(N)CC2NCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.01243 320 -61.98695 820 -79.95605 120 -96.95871 1000 -99.92438 60 -183.01122 390 -219.95152 170 - -NAME: GUAIAZULENE -PRECURSORMZ: 197.1335601806641 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18 -Ontology: Guaianes -INCHIKEY: FWKQNCXZGNBPFD-UHFFFAOYSA-N -SMILES: C=1C=C(C2=CC=C(C2=CC1C(C)C)C)C -RETENTIONTIME: -CCS: 149.6291688 -IONMODE: Negative -COLLISIONENERGY: 35HCD -Comment: DB#=VF-NPL-QEHF028249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.01242 80 -61.98692 470 -110.9567 110 -110.97442 90 -115.03876 70 -115.07515 60 -153.09087 50 -156.89365 220 -165.00333 110 -195.13823 800 -196.14162 270 -197.02727 550 -197.11749 70 -197.15367 80 -199.00624 90 -199.11192 360 -199.13318 140 -199.16945 1000 - -NAME: GUAIAZULENE -PRECURSORMZ: 197.1335601806641 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18 -Ontology: Guaianes -INCHIKEY: FWKQNCXZGNBPFD-UHFFFAOYSA-N -SMILES: C=1C=C(C2=CC=C(C2=CC1C(C)C)C)C -RETENTIONTIME: -CCS: 149.6291688 -IONMODE: Negative -COLLISIONENERGY: 45HCD -Comment: DB#=VF-NPL-QEHF028250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.01242 200 -61.98692 1000 -79.95599 120 -106.91705 90 -109.06448 80 -110.95663 200 -110.97443 170 -111.08016 90 -115.03872 90 -115.07509 80 -133.06459 230 -135.04388 100 -150.98778 60 -156.89363 450 -165.00328 200 -167.14301 120 -179.10648 60 -184.0885 60 -195.13828 940 -196.14149 320 -197.02715 870 -197.15369 50 -199.00621 130 -199.11189 500 -199.13318 90 -199.16945 790 - -NAME: GUAIAZULENE -PRECURSORMZ: 197.1335601806641 -PRECURSORTYPE: [M-H]- -FORMULA: C15H18 -Ontology: Guaianes -INCHIKEY: FWKQNCXZGNBPFD-UHFFFAOYSA-N -SMILES: C=1C=C(C2=CC=C(C2=CC1C(C)C)C)C -RETENTIONTIME: -CCS: 149.6291688 -IONMODE: Negative -COLLISIONENERGY: 65HCD -Comment: DB#=VF-NPL-QEHF028251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.01241 200 -61.98692 1000 -79.95596 550 -93.03318 90 -106.91714 50 -110.95669 120 -110.97445 140 -133.06462 440 -135.04385 120 -152.96695 80 -156.89368 400 -183.08054 270 -195.13815 80 -197.02701 280 -199.11211 90 - -NAME: 2-Hydroxychalcone -PRECURSORMZ: 223.12845079826587 -PRECURSORTYPE: M-H -FORMULA: C15H12O2 -Ontology: Retrochalcones -INCHIKEY: UDOOPSJCRMKSGL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000001; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -195.05 1000 - -NAME: 2-Hydroxychalcone -PRECURSORMZ: 223.12845079826587 -PRECURSORTYPE: M-H -FORMULA: C15H12O2 -Ontology: Retrochalcones -INCHIKEY: UDOOPSJCRMKSGL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.06 490 -193.05 1000 - -NAME: Mesotrione -PRECURSORMZ: 337.87623676500823 -PRECURSORTYPE: M-H -FORMULA: C14H13NO7S -Ontology: Benzoylcyclohexane-1,3-diones -INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(C=C1N(=O)=O)S(=O)(=O)C)C2C(=O)CCCC2=O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.88 830 -236.92 1000 - -NAME: Quinidine -PRECURSORMZ: 647.161269478176 -PRECURSORTYPE: M-H -FORMULA: C20H24N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LOUPRKONTZGTKE-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.20999 170 -567.16998 150 - -NAME: Quinidine -PRECURSORMZ: 647.161269478176 -PRECURSORTYPE: M-H -FORMULA: C20H24N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LOUPRKONTZGTKE-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C=C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.00999 880 -323.10001 1000 - -NAME: Quercetin -PRECURSORMZ: 336.88870884821966 -PRECURSORTYPE: [M+Cl]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -209.06 550 -273.26001 1000 -279.10999 200 - -NAME: Quercetin -PRECURSORMZ: 336.88870884821966 -PRECURSORTYPE: [M+Cl]- -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -150.92 100 -237.10001 50 -301.01001 1000 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.1090561439251 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.82001 1000 - -NAME: (-)-Riboflavin -PRECURSORMZ: 375.1338177490234 -PRECURSORTYPE: M-H -FORMULA: C17H20N4O6 -Ontology: Flavins -INCHIKEY: AUNGANRZJHBGPY-SCRDCRAPSA-N -SMILES: O=C1N=C(O)C2=NC3=CC(=C(C=C3N(C2=N1)CC(O)C(O)C(O)CO)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -242.97 1000 - -NAME: Biliverdin -PRECURSORMZ: 616.6169912484976 -PRECURSORTYPE: M+Cl -FORMULA: C33H34N4O6 -Ontology: Bilirubins -INCHIKEY: RCNSAJSGRJSBKK-NSQVQWHSSA-N -SMILES: O=C1N=C(C=C2NC(=CC=3NC(C=C4N=C(O)C(=C4C=C)C)=C(C3CCC(=O)O)C)C(=C2C)CCC(=O)O)C(=C1C=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -528.22998 1000 - -NAME: COSTUNOLIDE -PRECURSORMZ: 267.14973640441895 -PRECURSORTYPE: M-H -FORMULA: C15H20O2 -Ontology: Germacranolides and derivatives -INCHIKEY: HRYLQFBHBWLLLL-IKTIWSOHSA-N -SMILES: O=C1OC2C=C(C)CCC=C(C)CCC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.05 130 -205.10001 1000 -221.07001 140 - -NAME: COSTUNOLIDE -PRECURSORMZ: 267.14973640441895 -PRECURSORTYPE: M-H -FORMULA: C15H20O2 -Ontology: Germacranolides and derivatives -INCHIKEY: HRYLQFBHBWLLLL-IKTIWSOHSA-N -SMILES: O=C1OC2C=C(C)CCC=C(C)CCC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.11 70 -179.05 1000 -191.14999 120 -193.03999 90 -205.07001 510 -221.07001 420 -239.06 140 - -NAME: D-(-)-quinic acid -PRECURSORMZ: 190.9809314358619 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-LNVDRNJUSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -82.84 60 -108.84 740 -114.84 70 -142.86 80 -154.84 350 -170.88 1000 - -NAME: D-(-)-quinic acid -PRECURSORMZ: 190.9809314358619 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-LNVDRNJUSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -84.82 1000 -108.84 300 -154.84 180 -170.88 410 - -NAME: 1-Methyladenosine -PRECURSORMZ: 561.1177721525494 -PRECURSORTYPE: M-H -FORMULA: C11H15N5O4 -Ontology: Purine nucleosides -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.95 1000 - -NAME: maltotriose -PRECURSORMZ: 539.1460469563802 -PRECURSORTYPE: M-H -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.12 1000 - -NAME: maltotriose -PRECURSORMZ: 539.1460469563802 -PRECURSORTYPE: M-H -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.00999 1000 -221.06 230 -383.12 1000 - -NAME: Glycitein -PRECURSORMZ: 283.10271072387695 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: DXYUAIFZCFRPTH-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -238.97 1000 - -NAME: L-kynurenine -PRECURSORMZ: 414.7937227499605 -PRECURSORTYPE: M-H -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-QMMMGPOBSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -325.16 50 -341.20999 70 -369.22 60 -371.22 1000 -387.20999 60 -396.22 160 - -NAME: L-kynurenine -PRECURSORMZ: 414.7937227499605 -PRECURSORTYPE: M-H -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-QMMMGPOBSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -186.14999 70 -190.05 400 -327.19 130 -341.20999 70 -353.22 270 -355.22 130 -371.22 1000 -387.20999 60 -396.22 160 - -NAME: Tadalafil -PRECURSORMZ: 388.14401779174807 -PRECURSORTYPE: M-H -FORMULA: C22H19N3O4 -Ontology: Beta carbolines -INCHIKEY: WOXKDUGGOYFFRN-IIBYNOLFSA-N -SMILES: O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -234.08 110 - -NAME: Tadalafil -PRECURSORMZ: 388.14401779174807 -PRECURSORTYPE: M-H -FORMULA: C22H19N3O4 -Ontology: Beta carbolines -INCHIKEY: WOXKDUGGOYFFRN-IIBYNOLFSA-N -SMILES: O=C1N2C(C3=CC=C4OCOC4=C3)C=5NC=6C=CC=CC6C5CC2C(=O)N(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.97 330 -261.98999 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.04516983032227 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.89999 640 -212.94 190 -214.91 60 -240.96001 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.04516983032227 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -174.87 60 -196.92999 210 -212.94 190 -216.91 550 -225.89999 60 -240.96001 1000 -284.95999 560 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.3655460902623 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -425.31 1000 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.3655460902623 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.20999 190 -425.31 1000 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 174.97597173055013 -PRECURSORTYPE: M-H -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -130.86 1000 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 174.97597173055013 -PRECURSORTYPE: M-H -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -130.86 1000 - -NAME: Phloretin -PRECURSORMZ: 546.9067776059144 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: VGEREEWJJVICBM-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -419.20001 110 -475.20001 60 -502.20999 220 - -NAME: Phloretin -PRECURSORMZ: 546.9067776059144 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: VGEREEWJJVICBM-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -419.20001 110 -485.17999 270 - -NAME: Hydrocortisone -PRECURSORMZ: 361.0448159111871 -PRECURSORTYPE: M-H -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -189.08 240 -233.98 180 -283.01999 70 -287.23999 80 -288.25 200 -301.23999 90 -325.20999 60 - -NAME: Hydrocortisone -PRECURSORMZ: 361.0448159111871 -PRECURSORTYPE: M-H -FORMULA: C21H30O5 -Ontology: 21-hydroxysteroids -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -156.88 50 -189.08 200 -271.20001 290 -282.07001 740 -288.25 170 -289.17001 90 -297.17999 1000 -315.17001 330 - -NAME: Reserpine -PRECURSORMZ: 607.3423156738281 -PRECURSORTYPE: M-H -FORMULA: C33H40N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -543.21002 1000 - -NAME: Reserpine -PRECURSORMZ: 607.3423156738281 -PRECURSORTYPE: M-H -FORMULA: C33H40N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -549.15002 110 -577.15997 1000 - -NAME: Oxytetracycline -PRECURSORMZ: 459.19239298502606 -PRECURSORTYPE: M-H -FORMULA: C22H24N2O9 -Ontology: Tetracyclines -INCHIKEY: OWFJMIVZYSDULZ-PXOLEDIWSA-N -SMILES: O=C1C(C(=N)O)=C(O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -314.01999 80 -354 540 -371.76999 760 -374.53 1000 -396.51999 60 -398.56 800 -414.60999 90 -431.45001 60 - -NAME: Oxytetracycline -PRECURSORMZ: 459.19239298502606 -PRECURSORTYPE: M-H -FORMULA: C22H24N2O9 -Ontology: Tetracyclines -INCHIKEY: OWFJMIVZYSDULZ-PXOLEDIWSA-N -SMILES: O=C1C(C(=N)O)=C(O)C2(O)C(=O)C3=C(O)C=4C(O)=CC=CC4C(O)(C)C3C(O)C2C1N(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -202.03 110 -309.64001 70 -311.03 120 -314.01999 60 -336.70001 70 -353.06 320 -371.76999 560 -374.10001 1000 -398.07999 300 -414.60999 70 - -NAME: Adenosine Monophosphate -PRECURSORMZ: 346.1341358531605 -PRECURSORTYPE: M-H -FORMULA: C10H14N5O7P -Ontology: Purine ribonucleoside monophosphates -INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.95 110 -210.94 1000 - -NAME: Adenosine Monophosphate -PRECURSORMZ: 346.1341358531605 -PRECURSORTYPE: M-H -FORMULA: C10H14N5O7P -Ontology: Purine ribonucleoside monophosphates -INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.95 110 -210.94 1000 - -NAME: DL-4-Hydroxy-3-methoxymandelic acid -PRECURSORMZ: 196.97345877982474 -PRECURSORTYPE: M-H -FORMULA: C9H10O5 -Ontology: Methoxyphenols -INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -137.86 1000 - -NAME: DL-4-Hydroxy-3-methoxymandelic acid -PRECURSORMZ: 196.97345877982474 -PRECURSORTYPE: M-H -FORMULA: C9H10O5 -Ontology: Methoxyphenols -INCHIKEY: CGQCWMIAEPEHNQ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -137.86 1000 - -NAME: gibberellic acid -PRECURSORMZ: 691.1381037785457 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -197.06 140 -213.06 420 -221.06 750 -301.10001 1000 - -NAME: Trehalose -PRECURSORMZ: 341.1618324562355 -PRECURSORTYPE: M-H -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -178.95 1000 - -NAME: Trehalose -PRECURSORMZ: 341.1618324562355 -PRECURSORTYPE: M-H -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -88.92 190 -100.9 1000 -130.91 900 -178.42999 220 -226 230 -255.13 130 -275.20001 240 -297.25 300 - -NAME: (+/-)-Synephrine -PRECURSORMZ: 165.98591728210448 -PRECURSORTYPE: M-H -FORMULA: C9H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: YRCWQPVGYLYSOX-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C(O)CNC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -92.81 1000 - -NAME: Cortodoxone -PRECURSORMZ: 381.2842474468684 -PRECURSORTYPE: M-H -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -213.19 200 -235.11 200 -239.02 1000 -267.06 910 -295.19 160 -300.29999 110 -335.26999 280 -353.23999 70 - -NAME: Cortodoxone -PRECURSORMZ: 381.2842474468684 -PRECURSORTYPE: M-H -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -213.19 200 -235.11 200 -239.02 1000 -267.06 910 -295.19 160 -300.29999 110 -323.22 110 -335.26999 280 -348.26999 100 -353.23999 70 - -NAME: abscisic acid -PRECURSORMZ: 263.0672158135308 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -201 1000 - -NAME: abscisic acid -PRECURSORMZ: 263.0672158135308 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.92 70 -188.98 90 -219.00999 1000 - -NAME: arachidic acid -PRECURSORMZ: 311.33418952094183 -PRECURSORTYPE: M-H -FORMULA: C20H40O2 -Ontology: Long-chain fatty acids -INCHIKEY: VKOBVWXKNCXXDE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -293.31 1000 - -NAME: arachidic acid -PRECURSORMZ: 311.33418952094183 -PRECURSORTYPE: M-H -FORMULA: C20H40O2 -Ontology: Long-chain fatty acids -INCHIKEY: VKOBVWXKNCXXDE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.00999 1000 -247.22 70 -310.79001 60 - -NAME: abietic acid -PRECURSORMZ: 301.29138901654414 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -185.95 60 -231.05 80 -255.12 490 -273.12 260 -283.13 1000 - -NAME: abietic acid -PRECURSORMZ: 301.29138901654414 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -185.95 60 -229.16 80 -243.08 280 -273.12 260 -283.13 1000 - -NAME: Deoxyuridine -PRECURSORMZ: 455.1009123429008 -PRECURSORTYPE: M-H -FORMULA: C9H12N2O5 -Ontology: Pyrimidine 2'-deoxyribonucleosides -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.89 140 -183.97 1000 - -NAME: Palmitoylcarnitine -PRECURSORMZ: 434.19244470973473 -PRECURSORTYPE: [M+Cl]- -FORMULA: C23H45NO4 -Ontology: Acyl carnitines -INCHIKEY: XOMRRQXKHMYMOC-NRFANRHFSA-N -SMILES: O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -389.34 180 - -NAME: Palmitoylcarnitine -PRECURSORMZ: 434.19244470973473 -PRECURSORTYPE: [M+Cl]- -FORMULA: C23H45NO4 -Ontology: Acyl carnitines -INCHIKEY: XOMRRQXKHMYMOC-NRFANRHFSA-N -SMILES: O=C([O-])CC(OC(=O)CCCCCCCCCCCCCCC)C[N+](C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -389.34 180 - -NAME: atrazine -PRECURSORMZ: 214.0025107383728 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14ClN5 -Ontology: Chloro-s-triazines -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -SMILES: ClC1=NC(=NCC)NC(=NC(C)C)N1 -RETENTIONTIME: -CCS: 147.3174312 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.81 70 -148.02 180 -171.96001 160 - -NAME: atrazine -PRECURSORMZ: 214.0025107383728 -PRECURSORTYPE: [M-H]- -FORMULA: C8H14ClN5 -Ontology: Chloro-s-triazines -INCHIKEY: MXWJVTOOROXGIU-UHFFFAOYSA-N -SMILES: ClC1=NC(=NCC)NC(=NC(C)C)N1 -RETENTIONTIME: -CCS: 147.3174312 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.81 70 -148.02 180 -171.96001 160 - -NAME: taxifolin -PRECURSORMZ: 338.9907046231356 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.98 1000 - -NAME: taxifolin -PRECURSORMZ: 338.9907046231356 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -169.99001 60 -182.98 1000 -275.20001 60 -285 170 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.07805786132815 -PRECURSORTYPE: M-H -FORMULA: C10H12N5O7P -Ontology: 3',5'-cyclic purine nucleotides -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -344.25 1000 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.07805786132815 -PRECURSORTYPE: M-H -FORMULA: C10H12N5O7P -Ontology: 3',5'-cyclic purine nucleotides -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -132.89 160 -150.22 1000 -344.25 160 - -NAME: allantonin -PRECURSORMZ: 156.92222729851218 -PRECURSORTYPE: M-H -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -92.78 1000 - -NAME: allantonin -PRECURSORMZ: 156.92222729851218 -PRECURSORTYPE: M-H -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -84.87 90 -110.87 190 - -NAME: alizarin -PRECURSORMZ: 239.01180967992667 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -209.95 1000 - -NAME: alizarin -PRECURSORMZ: 239.01180967992667 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -209.95 1000 -211.92 350 - -NAME: Atropine -PRECURSORMZ: 288.08032922936763 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-PJPHBNEVSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224 80 - -NAME: Atropine -PRECURSORMZ: 288.08032922936763 -PRECURSORTYPE: [M-H]- -FORMULA: C17H23NO3 -Ontology: Tropane alkaloids -INCHIKEY: RKUNBYITZUJHSG-PJPHBNEVSA-N -SMILES: O=C(OC1CC2N(C)C(CC2)C1)C(C=3C=CC=CC3)CO -RETENTIONTIME: -CCS: 172.0106154 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -224 80 -229.09 80 -257.10999 70 -260.82999 100 - -NAME: benzoin -PRECURSORMZ: 211.07738408175382 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O2 -Ontology: Benzoins -INCHIKEY: ISAOCJYIOMOJEB-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 149.4114526 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -104.92 110 -145.99001 390 -167.02 390 - -NAME: benzoin -PRECURSORMZ: 211.07738408175382 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O2 -Ontology: Benzoins -INCHIKEY: ISAOCJYIOMOJEB-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C(O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: 149.4114526 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.91 110 -145.99001 390 -167.02 390 - -NAME: Deoxyguanylic acid -PRECURSORMZ: 693.1229212143842 -PRECURSORTYPE: M-H -FORMULA: C10H14N5O7P -Ontology: Purine 2'-deoxyribonucleoside monophosphates -INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -345.54999 1000 - -NAME: Deoxyguanylic acid -PRECURSORMZ: 693.1229212143842 -PRECURSORTYPE: M-H -FORMULA: C10H14N5O7P -Ontology: Purine 2'-deoxyribonucleoside monophosphates -INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -230.10001 790 -345.54999 740 -409.04999 1000 - -NAME: Chloramphenicol -PRECURSORMZ: 321.0385714444247 -PRECURSORTYPE: M-H -FORMULA: C11H12Cl2N2O5 -Ontology: Nitrobenzenes -INCHIKEY: WIIZWVCIJKGZOK-RKDXNWHRSA-N -SMILES: O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -151.92 1000 - -NAME: Chloramphenicol -PRECURSORMZ: 321.0385714444247 -PRECURSORTYPE: M-H -FORMULA: C11H12Cl2N2O5 -Ontology: Nitrobenzenes -INCHIKEY: WIIZWVCIJKGZOK-RKDXNWHRSA-N -SMILES: O=N(=O)C1=CC=C(C=C1)C(O)C(N=C(O)C(Cl)Cl)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -147.86 90 -150.85001 90 -175.88 1000 -236.94 160 - -NAME: phenylglucoside -PRECURSORMZ: 511.2418719482422 -PRECURSORTYPE: M-H -FORMULA: C12H16O6 -Ontology: Phenolic glycosides -INCHIKEY: NEZJDVYDSZTRFS-RMPHRYRLSA-N -SMILES: OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.17 1000 - -NAME: phenylglucoside -PRECURSORMZ: 511.2418719482422 -PRECURSORTYPE: M-H -FORMULA: C12H16O6 -Ontology: Phenolic glycosides -INCHIKEY: NEZJDVYDSZTRFS-RMPHRYRLSA-N -SMILES: OCC1OC(OC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.28999 630 - -NAME: (-)-epicatechin -PRECURSORMZ: 579.0044903094952 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -245.12 630 -427.14001 300 - -NAME: (-)-epicatechin -PRECURSORMZ: 579.0044903094952 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -161.05 110 -203.00999 220 -245.03 1000 -247.12 60 -427.14001 110 -469.09 370 - -NAME: Prunin -PRECURSORMZ: 469.1023385184152 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -271 1000 - -NAME: 2-[2-(4-methoxyphenyl)-2-oxoethyl]benzoic acid -PRECURSORMZ: 269.18058823094225 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Stilbenes -INCHIKEY: DPXWHZUTDZONDB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1CC(=O)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -147 200 -197.03 620 - -NAME: 2-[2-(4-methoxyphenyl)-2-oxoethyl]benzoic acid -PRECURSORMZ: 269.18058823094225 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Stilbenes -INCHIKEY: DPXWHZUTDZONDB-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1CC(=O)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -147 200 -207.08 340 - -NAME: dihydrocapsaicin -PRECURSORMZ: 342.2430228439032 -PRECURSORTYPE: M-H -FORMULA: C18H29NO3 -Ontology: Methoxyphenols -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -171.89999 240 -183.92999 1000 -227.06 140 -275.25 180 - -NAME: dihydrocapsaicin -PRECURSORMZ: 342.2430228439032 -PRECURSORTYPE: M-H -FORMULA: C18H29NO3 -Ontology: Methoxyphenols -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -171.89999 240 -183.92999 1000 -227.06 140 -275.25 180 - -NAME: Palmitic Acid -PRECURSORMZ: 511.0683169064822 -PRECURSORTYPE: M-H -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.28999 310 -449.45999 130 - -NAME: Palmitic Acid -PRECURSORMZ: 511.0683169064822 -PRECURSORTYPE: M-H -FORMULA: C16H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.28999 310 -449.57001 110 - -NAME: Glutathione -PRECURSORMZ: 306.12543334960935 -PRECURSORTYPE: M-H -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.31 60 -254.28 1000 - -NAME: Glutathione -PRECURSORMZ: 306.12543334960935 -PRECURSORTYPE: M-H -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -128.44 550 -171.05 310 -179 670 -197.36 80 -210.03999 1000 -231.35001 50 -242.39 80 - -NAME: Cinnamoylglycine -PRECURSORMZ: 204.02377319335938 -PRECURSORTYPE: M-H -FORMULA: C11H11NO3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: YAADMLWHGMUGQL-VOTSOKGWSA-N -SMILES: O=C(O)CN=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -131.94 1000 - -NAME: Cinnamoylglycine -PRECURSORMZ: 204.02377319335938 -PRECURSORTYPE: M-H -FORMULA: C11H11NO3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: YAADMLWHGMUGQL-VOTSOKGWSA-N -SMILES: O=C(O)CN=C(O)C=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -131.94 1000 - -NAME: Biotin -PRECURSORMZ: 487.0985364412007 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -243.00999 1000 - -NAME: Biotin -PRECURSORMZ: 487.0985364412007 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.97 130 -199.00999 1000 -209.00999 380 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.08210810908565 -PRECURSORTYPE: M-H -FORMULA: C10H12N5O5P -Ontology: 6-aminopurines -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.14 1000 -176.98 90 - -NAME: Santonin -PRECURSORMZ: 245.12833319769965 -PRECURSORTYPE: M-H -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -188.99001 1000 - -NAME: Santonin -PRECURSORMZ: 245.12833319769965 -PRECURSORTYPE: M-H -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.00999 310 -186.02 930 -213.05 150 - -NAME: Cholic Acid -PRECURSORMZ: 815.4503024354273 -PRECURSORTYPE: M-H -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -251.23 650 -327.34 240 - -NAME: Cortisone -PRECURSORMZ: 719.1263206199363 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -136.99001 100 -257.19 610 -301.20001 170 - -NAME: adrenosterone -PRECURSORMZ: 335.2177160644531 -PRECURSORTYPE: M-H -FORMULA: C19H24O3 -Ontology: Androgens and derivatives -INCHIKEY: RZRPTBIGEANTGU-IRIMSJTPSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.87 60 -273.14001 120 -313.28 130 - -NAME: adrenosterone -PRECURSORMZ: 335.2177160644531 -PRECURSORTYPE: M-H -FORMULA: C19H24O3 -Ontology: Androgens and derivatives -INCHIKEY: RZRPTBIGEANTGU-IRIMSJTPSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C(=O)CCC34)C)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -120.87 60 -313.28 130 - -NAME: 7,8-dimethylalloxazine (lumichrome) -PRECURSORMZ: 241.0462550924282 -PRECURSORTYPE: M-H -FORMULA: C12H10N4O2 -Ontology: Flavins -INCHIKEY: ZJTJUVIJVLLGSP-UHFFFAOYSA-N -SMILES: OC=1N=C(O)C=2N=C3C=C(C(=CC3=NC2N1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -197.92 1000 - -NAME: naringenin -PRECURSORMZ: 306.84373118779433 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -235.09 110 -262.10999 580 -263.14999 360 - -NAME: naringenin -PRECURSORMZ: 306.84373118779433 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -245.07001 90 -270.84 80 - -NAME: Glycyrrhetic acid -PRECURSORMZ: 469.40773010253906 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -423.35001 1000 - -NAME: Glycyrrhetic acid -PRECURSORMZ: 469.40773010253906 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.22 1000 -423.35001 220 - -NAME: isomaltulose -PRECURSORMZ: 682.9468270760996 -PRECURSORTYPE: M-H -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -339.14999 1000 - -NAME: Spermine -PRECURSORMZ: 201.11605011789422 -PRECURSORTYPE: M-H -FORMULA: C10H26N4 -Ontology: Dialkylamines -INCHIKEY: PFNFFQXMRSDOHW-UHFFFAOYSA-N -SMILES: NCCCNCCCCNCCCN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -112.96 60 -125.05 280 -155.11 190 - -NAME: Spermine -PRECURSORMZ: 201.11605011789422 -PRECURSORTYPE: M-H -FORMULA: C10H26N4 -Ontology: Dialkylamines -INCHIKEY: PFNFFQXMRSDOHW-UHFFFAOYSA-N -SMILES: NCCCNCCCCNCCCN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -112.96 60 -125.05 280 -128.96001 490 -155.11 190 - -NAME: Melibiose -PRECURSORMZ: 682.9701995849609 -PRECURSORTYPE: M-H -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -339.23001 620 - -NAME: Homovanillic acid -PRECURSORMZ: 180.9398337916324 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: Methoxyphenols -INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -121.86 1000 - -NAME: Homovanillic acid -PRECURSORMZ: 180.9398337916324 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: Methoxyphenols -INCHIKEY: QRMZSPFSDQBLIX-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -106.87 60 -121.83 1000 - -NAME: Zeatin -PRECURSORMZ: 254.0680953979492 -PRECURSORTYPE: M-H -FORMULA: C10H13N5O -Ontology: 6-alkylaminopurines -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -188.05 1000 - -NAME: Chlorogenic Acid -PRECURSORMZ: 706.9975541709126 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -352.98999 1000 - -NAME: Chlorogenic Acid -PRECURSORMZ: 706.9975541709126 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -352.98999 1000 - -NAME: Azelaic acid -PRECURSORMZ: 187.11654510498047 -PRECURSORTYPE: M-H -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -125.15 1000 - -NAME: Quercetin -PRECURSORMZ: 301.10450439453126 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.36 1000 -273.13 170 - -NAME: Quercetin -PRECURSORMZ: 301.10450439453126 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -106.92 150 -151.36 1000 -257.13 130 - -NAME: Rutin -PRECURSORMZ: 609.1829467773438 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.56 1000 -591.09998 950 - -NAME: Rutin -PRECURSORMZ: 609.1829467773438 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -150.92 350 -151.00999 1000 -239.02 70 -255.05 380 -270.98999 140 -299.56 100 - -NAME: kaempferol -PRECURSORMZ: 285.07526779174805 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -167.22 210 -169.24001 740 -211.2 330 -213.22 1000 -267.16 390 - -NAME: kaempferol -PRECURSORMZ: 285.07526779174805 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.17001 1000 - -NAME: Genistein -PRECURSORMZ: 538.5963450464709 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -477.35001 180 - -NAME: Genistein -PRECURSORMZ: 538.5963450464709 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -349.45999 50 -451.14001 160 -477.35001 180 - -NAME: tricetin -PRECURSORMZ: 301.10479736328125 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.20001 140 -301.32999 1000 - -NAME: tricetin -PRECURSORMZ: 301.10479736328125 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -189.24001 60 -211.38 210 -215.28999 570 -217.24001 110 -227.28999 150 -239.21001 1000 -255.25999 640 -256.01001 60 -273.23001 190 - -NAME: monoolein -PRECURSORMZ: 710.9516957600912 -PRECURSORTYPE: M+Cl -FORMULA: C21H40O4 -Ontology: 1-monoacylglycerols -INCHIKEY: RZRNAYUHWVFMIP-KTKRTIGZSA-N -SMILES: O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -283.29001 70 -417.17001 50 -499.34 140 -581.08002 60 -650.38 100 -651.35999 80 -666.29999 1000 -675.37 340 - -NAME: monoolein -PRECURSORMZ: 710.9516957600912 -PRECURSORTYPE: M+Cl -FORMULA: C21H40O4 -Ontology: 1-monoacylglycerols -INCHIKEY: RZRNAYUHWVFMIP-KTKRTIGZSA-N -SMILES: O=C(OCC(O)CO)CCCCCCCC=CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -283.29001 70 -417.17001 50 -499.34 140 -581.08002 60 -650.38 100 -651.35999 80 -666.29999 1000 -675.37 340 - -NAME: 18-b-Glycyrrhetinic acid -PRECURSORMZ: 939.375734117296 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -339.29999 330 -423.45001 120 - -NAME: 4-hydroxyglucobrassicin -PRECURSORMZ: 463.0708341050422 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.98 160 -266.95999 1000 - -NAME: 4-hydroxyglucobrassicin -PRECURSORMZ: 463.0708341050422 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.96001 210 -266.95999 1000 - -NAME: 6-Hydroxyflavone -PRECURSORMZ: 237.02084579467774 -PRECURSORTYPE: M-H -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -192.95 1000 - -NAME: Abscisic acid -PRECURSORMZ: 263.0749930245536 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -111.03 90 -137.94 230 -189.10001 90 -219.00999 1000 - -NAME: Chrysin -PRECURSORMZ: 253.04520781143853 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.92 1000 -207.95 280 -224.94 550 - -NAME: Chrysin -PRECURSORMZ: 253.04520781143853 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -153.00999 60 -179.92 1000 -207.95 210 -224.94 400 - -NAME: Camalexin -PRECURSORMZ: 199.03145599365234 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -140.92999 1000 - -NAME: CMPF -PRECURSORMZ: 239.14258089932528 -PRECURSORTYPE: M-H -FORMULA: C12H16O5 -Ontology: Furanoid fatty acids -INCHIKEY: WMCQWXZMVIETAO-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(OC(=C1C)CCC)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -151.03999 1000 - -NAME: 1,3,7-Trimethyluric acid -PRECURSORMZ: 209.13707874439382 -PRECURSORTYPE: M-H -FORMULA: C8H10N4O3 -Ontology: Xanthines -INCHIKEY: BYXCFUMGEBZDDI-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -151.95 1000 - -NAME: 1,3,7-Trimethyluric acid -PRECURSORMZ: 209.13707874439382 -PRECURSORTYPE: M-H -FORMULA: C8H10N4O3 -Ontology: Xanthines -INCHIKEY: BYXCFUMGEBZDDI-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=C(O)N2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.91 1000 - -NAME: DL-4-Hydroxyphenyllactic acid -PRECURSORMZ: 181.07411928530092 -PRECURSORTYPE: M-H -FORMULA: [C9H9O4]- -Ontology: Phenylpropanoic acids -INCHIKEY: JVGVDSSUAVXRDY-UHFFFAOYSA-M -SMILES: O=C(O)C(O)CC1=CC=C([O-])C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.07001 1000 - -NAME: DL-4-Hydroxyphenyllactic acid -PRECURSORMZ: 181.07411928530092 -PRECURSORTYPE: M-H -FORMULA: [C9H9O4]- -Ontology: Phenylpropanoic acids -INCHIKEY: JVGVDSSUAVXRDY-UHFFFAOYSA-M -SMILES: O=C(O)C(O)CC1=CC=C([O-])C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -162.99001 1000 - -NAME: Ethyl ?-D-glucuronide -PRECURSORMZ: 221.093990619366 -PRECURSORTYPE: M-H -FORMULA: C8H14O7 -Ontology: O-glucuronides -INCHIKEY: IWJBVMJWSPZNJH-UQGZVRACSA-N -SMILES: O=C(O)C1OC(OCC)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -74.91 790 -112.94 1000 -128.95 810 - -NAME: Ethyl ?-D-glucuronide -PRECURSORMZ: 221.093990619366 -PRECURSORTYPE: M-H -FORMULA: C8H14O7 -Ontology: O-glucuronides -INCHIKEY: IWJBVMJWSPZNJH-UQGZVRACSA-N -SMILES: O=C(O)C1OC(OCC)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -84.92 960 -94.92 250 -128.95 1000 - -NAME: ?-CEHC -PRECURSORMZ: 263.1997664602179 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: 1-benzopyrans -INCHIKEY: VMJQLPNCUPGMNQ-UHFFFAOYSA-N -SMILES: O=C(O)CCC1(OC=2C(=CC(O)=C(C2C)C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.00999 130 -204.07001 1000 - -NAME: H-Pro-Hyp-OH -PRECURSORMZ: 227.13416561003655 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O4 -Ontology: Dipeptides -INCHIKEY: ONPXCLZMBSJLSP-UHFFFAOYSA-N -SMILES: O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -113.94 140 -129.95 1000 -155.00999 820 - -NAME: H-Pro-Hyp-OH -PRECURSORMZ: 227.13416561003655 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O4 -Ontology: Dipeptides -INCHIKEY: ONPXCLZMBSJLSP-UHFFFAOYSA-N -SMILES: O=C(O)C1N(C(=O)C2NCCC2)CC(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.94 1000 -151.97 470 - -NAME: Theophylline -PRECURSORMZ: 179.0789412159031 -PRECURSORTYPE: M-H -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: ZFXYFBGIUFBOJW-UHFFFAOYSA-N -SMILES: O=C1C=2N=CNC2N(C(=O)N1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000444; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.91 90 -163.95 1000 - -NAME: D-(?)-Quinic acid -PRECURSORMZ: 191.10658819025213 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -70.94 60 -84.94 1000 -154.97 130 - -NAME: D-(?)-Quinic acid -PRECURSORMZ: 191.10658819025213 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -84.94 830 -108.96 230 -126.96 1000 -152.97 60 -154.97 100 - -NAME: N-(2-Furoyl)glycine -PRECURSORMZ: 168.03812537560097 -PRECURSORTYPE: M-H -FORMULA: C7H7NO4 -Ontology: N-acyl-alpha amino acids -INCHIKEY: KSPQDMRTZZYQLM-UHFFFAOYSA-N -SMILES: O=C(O)CNC(=O)C=1OC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -66.85 1000 - -NAME: phenylacetylglutamine -PRECURSORMZ: 263.1519241333008 -PRECURSORTYPE: M-H -FORMULA: C13H16N2O4 -Ontology: N-acyl-alpha amino acids -INCHIKEY: JFLIEFSWGNOPJJ-JTQLQIEISA-N -SMILES: O=C(O)C(N=C(O)CC=1C=CC=CC1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -126.87 50 -144.95 1000 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.1469781058175 -PRECURSORTYPE: M-H -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -115.96 1000 - -NAME: Heneicosanoic acid (21:0) -PRECURSORMZ: 325.38222249348956 -PRECURSORTYPE: M-H -FORMULA: C21H42O2 -Ontology: Long-chain fatty acids -INCHIKEY: CKDDRHZIAZRDBW-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.89 1000 -261.17999 60 - -NAME: Heneicosanoic acid (21:0) -PRECURSORMZ: 325.38222249348956 -PRECURSORTYPE: M-H -FORMULA: C21H42O2 -Ontology: Long-chain fatty acids -INCHIKEY: CKDDRHZIAZRDBW-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.89999 400 -261.17999 460 -307.31 1000 - -NAME: Docosapentaenoic acid (DPA; cis-22:5n-3) -PRECURSORMZ: 329.35287710336536 -PRECURSORTYPE: M-H -FORMULA: C22H34O2 -Ontology: Very long-chain fatty acids -INCHIKEY: YUFFSWGQGVEMMI-JLNKQSITSA-N -SMILES: O=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -231.2 1000 - -NAME: Docosapentaenoic acid (DPA; cis-22:5n-3) -PRECURSORMZ: 329.35287710336536 -PRECURSORTYPE: M-H -FORMULA: C22H34O2 -Ontology: Very long-chain fatty acids -INCHIKEY: YUFFSWGQGVEMMI-JLNKQSITSA-N -SMILES: O=C(O)CCCCCC=CCC=CCC=CCC=CCC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -231.2 1000 - -NAME: Topiramate -PRECURSORMZ: 338.1567855834961 -PRECURSORTYPE: M-H -FORMULA: C12H21NO8S -Ontology: Dioxolopyrans -INCHIKEY: KJADKKWYZYXHBB-XBWDGYHZSA-N -SMILES: O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.86 410 -139.97 110 -161.85001 1000 -203.98 300 -262.07001 120 - -NAME: Topiramate -PRECURSORMZ: 338.1567855834961 -PRECURSORTYPE: M-H -FORMULA: C12H21NO8S -Ontology: Dioxolopyrans -INCHIKEY: KJADKKWYZYXHBB-XBWDGYHZSA-N -SMILES: O=S(=O)(OCC12OCC3OC(OC3C2OC(O1)(C)C)(C)C)N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -111.95 90 -139.97 240 -203.97 60 -262.07001 260 - -NAME: Hydrochlorothiazide -PRECURSORMZ: 296.02306181808996 -PRECURSORTYPE: M-H -FORMULA: C7H8ClN3O4S2 -Ontology: 1,2,4-benzothiadiazine-1,1-dioxides -INCHIKEY: JZUFKLXOESDKRF-UHFFFAOYSA-N -SMILES: O=S(=O)(N)C=1C=C2C(=CC1Cl)NCNS2(=O)=O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -231.95 1000 - -NAME: Hydrochlorothiazide -PRECURSORMZ: 296.02306181808996 -PRECURSORTYPE: M-H -FORMULA: C7H8ClN3O4S2 -Ontology: 1,2,4-benzothiadiazine-1,1-dioxides -INCHIKEY: JZUFKLXOESDKRF-UHFFFAOYSA-N -SMILES: O=S(=O)(N)C=1C=C2C(=CC1Cl)NCNS2(=O)=O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -189.96001 130 -231.95 1000 - -NAME: Acetaminophen glucuronide -PRECURSORMZ: 326.127249325023 -PRECURSORTYPE: M-H -FORMULA: C14H17NO8 -Ontology: Phenolic glycosides -INCHIKEY: IPROLSVTVHAQLE-BYNIDDHOSA-N -SMILES: O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -174.89999 1000 - -NAME: Acetaminophen glucuronide -PRECURSORMZ: 326.127249325023 -PRECURSORTYPE: M-H -FORMULA: C14H17NO8 -Ontology: Phenolic glycosides -INCHIKEY: IPROLSVTVHAQLE-BYNIDDHOSA-N -SMILES: O=C(O)C1OC(OC2=CC=C(N=C(O)C)C=C2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -102.87 1000 -156.83 700 -261.17999 290 - -NAME: Famotidine -PRECURSORMZ: 336.0731793571921 -PRECURSORTYPE: M-H -FORMULA: C8H15N7O2S3 -Ontology: 2,4-disubstituted thiazoles -INCHIKEY: XUFQPHANEAPEMJ-UHFFFAOYSA-N -SMILES: O=S(=O)(N)NC(=N)CCSCC=1N=C(SC1)NC(=N)N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.89999 1000 - -NAME: Genistein -PRECURSORMZ: 269.05299377441406 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -154.88 80 -158.88 390 -175.88 130 -179.92999 1000 -194.92 170 -198.88 770 -212.92999 910 -222.94 130 -241.95 160 - -NAME: Genistein -PRECURSORMZ: 269.05299377441406 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -158.88 220 -175.88 80 -179.92999 570 -194.92 100 -196.92999 1000 -198.88 440 -212.92999 520 -222.94 70 -226.92 560 -241.95 90 - -NAME: Glycitein -PRECURSORMZ: 283.0303431919643 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: DXYUAIFZCFRPTH-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -238.97 1000 - -NAME: Glycitin -PRECURSORMZ: 445.04969648881394 -PRECURSORTYPE: M-H -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: OZBAVEKZGSOMOJ-MIUGBVLSSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -282.01001 1000 - -NAME: Glycitin -PRECURSORMZ: 445.04969648881394 -PRECURSORTYPE: M-H -FORMULA: C22H22O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: OZBAVEKZGSOMOJ-MIUGBVLSSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.92 530 -267.91 800 -282.95999 1000 -309.94 60 - -NAME: Gluconapin (3-butenylglucosinolate) -PRECURSORMZ: 372.0554189970999 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.95 280 -227.02 1000 - -NAME: Gluconapin (3-butenylglucosinolate) -PRECURSORMZ: 372.0554189970999 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -129.92 50 -193.91 170 -227.02 80 -258.91 1000 - -NAME: glucoerucin (4-methylthiobutyl glucosinolate) -PRECURSORMZ: 420.07554895737593 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -144.92 80 -177.92999 310 -240.94 90 -274.89001 1000 - -NAME: glucoerucin (4-methylthiobutyl glucosinolate) -PRECURSORMZ: 420.07554895737593 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.89 90 -258.91 1000 -274.89001 360 - -NAME: Glucobrassicin (Indol-3-ylmethylglucosinolate) -PRECURSORMZ: 447.09446806066177 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -163 300 -194.89 590 -253.97 640 - -NAME: Glucobrassicin (Indol-3-ylmethylglucosinolate) -PRECURSORMZ: 447.09446806066177 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -138.86 570 -204.94 1000 -253.97 250 - -NAME: Glucoraphanin (4-methylsulfinylbutyl glucosinolate) -PRECURSORMZ: 436.05512178861176 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -290.92001 1000 - -NAME: Glucoraphanin (4-methylsulfinylbutyl glucosinolate) -PRECURSORMZ: 436.05512178861176 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.92 800 -290.92001 1000 - -NAME: Glucoiberin (3-methylsulfinylpropylglucosinolate) -PRECURSORMZ: 422.0207580566406 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -243.91 630 -342.01001 1000 - -NAME: Glucoiberin (3-methylsulfinylpropylglucosinolate) -PRECURSORMZ: 422.0207580566406 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -195.92 650 -342.01001 1000 - -NAME: Jasmonic acid -PRECURSORMZ: 209.11062729960742 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.97 710 - -NAME: Jasmonic acid -PRECURSORMZ: 209.11062729960742 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.97 710 - -NAME: 4-Methoxyglucobrassicin (4-Methoxy-3-indolylmethyl glucosinolate) -PRECURSORMZ: 477.0848586138557 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -226.92 230 -240.99001 120 -290.88 1000 - -NAME: 4-Methoxyglucobrassicin (4-Methoxy-3-indolylmethyl glucosinolate) -PRECURSORMZ: 477.0848586138557 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -138.86 290 -194.88 180 -226.92 230 -290.88 1000 - -NAME: austadiol -PRECURSORMZ: 235.0853068033854 -PRECURSORTYPE: M-H -FORMULA: C12H12O5 -Ontology: Azaphilones -INCHIKEY: QVMUHZHZYCDMAI-RYUDHWBXSA-N -SMILES: O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -127.04 140 -141.05 110 -141.92999 320 -161.09 180 -165.12 260 -171.91 1000 -189.00999 870 -205.10001 270 - -NAME: austadiol -PRECURSORMZ: 235.0853068033854 -PRECURSORTYPE: M-H -FORMULA: C12H12O5 -Ontology: Azaphilones -INCHIKEY: QVMUHZHZYCDMAI-RYUDHWBXSA-N -SMILES: O=CC=1C(=O)C(O)(C)C(O)C2=COC(=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -147.11 90 -165.12 70 -175.02 1000 -189.00999 190 -205.10001 60 - -NAME: (1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-2-yl acetate -PRECURSORMZ: 515.2808471679688 -PRECURSORTYPE: M-H -FORMULA: C28H36O9 -Ontology: Xanthenes -INCHIKEY: JVCNHGXAVMINTN-QBNAFFQBSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(OC(=O)C)C56OC(OC)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -454.28 100 -455.14999 920 - -NAME: (1R,2R,4S,16R,17R,20S)-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-2-yl acetate -PRECURSORMZ: 515.2808471679688 -PRECURSORTYPE: M-H -FORMULA: C28H36O9 -Ontology: Xanthenes -INCHIKEY: JVCNHGXAVMINTN-QBNAFFQBSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(OC(=O)C)C56OC(OC)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -204.98 1000 -441.20999 50 -455.14999 510 - -NAME: 3-(4-Hydroxyphenyl)-1-propanol -PRECURSORMZ: 151.13365370227444 -PRECURSORTYPE: M-H -FORMULA: C9H12O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NJCVPQRHRKYSAZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -95.08 1000 -119.14 110 - -NAME: 3-(4-Hydroxyphenyl)-1-propanol -PRECURSORMZ: 151.13365370227444 -PRECURSORTYPE: M-H -FORMULA: C9H12O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NJCVPQRHRKYSAZ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -95.08 1000 -119.14 110 - -NAME: violaceol i -PRECURSORMZ: 261.11189230894433 -PRECURSORTYPE: M-H -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: YRZXKRQRZJMBFT-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=CC(=CC(O)=C2O)C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -137.06 1000 - -NAME: violaceol i -PRECURSORMZ: 261.11189230894433 -PRECURSORTYPE: M-H -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: YRZXKRQRZJMBFT-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=CC(=CC(O)=C2O)C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -123.1 60 -139.03999 1000 - -NAME: Arabinofuranosyluracil -PRECURSORMZ: 243.07207641601562 -PRECURSORTYPE: M-H -FORMULA: C9H12N2O6 -Ontology: Pyrimidine nucleosides -INCHIKEY: DRTQHJPVMGBUCF-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.98 1000 -182.06 90 - -NAME: Arabinofuranosyluracil -PRECURSORMZ: 243.07207641601562 -PRECURSORTYPE: M-H -FORMULA: C9H12N2O6 -Ontology: Pyrimidine nucleosides -INCHIKEY: DRTQHJPVMGBUCF-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -124.11 230 -148.98 1000 -182.06 90 - -NAME: lucidin 3-O-beta-primveroside -PRECURSORMZ: 563.1207497336648 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Anthraquinones -INCHIKEY: NVKNRXOMCYTFJF-WFLOGZPDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -266.97 1000 - -NAME: lucidin 3-O-beta-primveroside -PRECURSORMZ: 563.1207497336648 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Anthraquinones -INCHIKEY: NVKNRXOMCYTFJF-WFLOGZPDSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -237.06 600 -264.98999 1000 -293.07001 500 - -NAME: (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid -PRECURSORMZ: 327.24584579467773 -PRECURSORTYPE: M-H -FORMULA: C17H28O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: TUXHHVJPGQUPCF-DYVFJYSZSA-N -SMILES: O=C1OC(C(=O)O)(CC1)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.17001 1000 - -NAME: (2S)-2-[(1S)-1-carboxyundecyl]-5-oxotetrahydrofuran-2-carboxylic acid -PRECURSORMZ: 327.24584579467773 -PRECURSORTYPE: M-H -FORMULA: C17H28O6 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: TUXHHVJPGQUPCF-DYVFJYSZSA-N -SMILES: O=C1OC(C(=O)O)(CC1)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -211.10001 80 -221.08 1000 -239.2 260 - -NAME: cyclopenin -PRECURSORMZ: 293.08607991536456 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O3 -Ontology: 1,4-benzodiazepines -INCHIKEY: APLKWZASYUZSBL-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=CC4)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -235.98 1000 - -NAME: cyclopenin -PRECURSORMZ: 293.08607991536456 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O3 -Ontology: 1,4-benzodiazepines -INCHIKEY: APLKWZASYUZSBL-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=CC4)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -206.96001 150 -207.97 870 -235.98 1000 - -NAME: 5,6-dihydropenicillic acid -PRECURSORMZ: 170.98528289794922 -PRECURSORTYPE: M-H -FORMULA: C8H12O4 -Ontology: Butenolides -INCHIKEY: XMLBVCBGTUQJHY-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -94.87 1000 -138.88 400 - -NAME: 5,6-dihydropenicillic acid -PRECURSORMZ: 170.98528289794922 -PRECURSORTYPE: M-H -FORMULA: C8H12O4 -Ontology: Butenolides -INCHIKEY: XMLBVCBGTUQJHY-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -94.87 1000 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.13275582449776 -PRECURSORTYPE: M-H -FORMULA: C11H13NO3 -Ontology: Phenylalanine and derivatives -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.02 1000 - -NAME: purpactin A -PRECURSORMZ: 413.2166268484933 -PRECURSORTYPE: M-H -FORMULA: C23H26O7 -Ontology: Diarylethers -INCHIKEY: NUYFKDBCHFKOBT-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(OC(=O)C)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -294.06 1000 - -NAME: purpactin A -PRECURSORMZ: 413.2166268484933 -PRECURSORTYPE: M-H -FORMULA: C23H26O7 -Ontology: Diarylethers -INCHIKEY: NUYFKDBCHFKOBT-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(OC(=O)C)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -223.94 260 -259.04999 50 -263.04999 340 -278.10001 1000 -294.10001 890 -323.10001 90 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.14991315205893 -PRECURSORTYPE: M-H -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -116.01 1000 - -NAME: N-acetyltryptophan -PRECURSORMZ: 245.14991315205893 -PRECURSORTYPE: M-H -FORMULA: C13H14N2O3 -Ontology: N-acyl-alpha amino acids -INCHIKEY: DZTHIGRZJZPRDV-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -116.06 1000 - -NAME: raspberry ketone -PRECURSORMZ: 165.02548838469943 -PRECURSORTYPE: M-H -FORMULA: C10H14O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: SFUCGABQOMYVJW-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -105.85 1000 -136.84 310 -148.86 800 - -NAME: raspberry ketone -PRECURSORMZ: 165.02548838469943 -PRECURSORTYPE: M-H -FORMULA: C10H14O2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: SFUCGABQOMYVJW-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -94.92 640 -105.85 1000 -136.84 310 -148.86 800 - -NAME: nortrachelogenin -PRECURSORMZ: 373.1941656815378 -PRECURSORTYPE: M-H -FORMULA: C20H22O7 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: ZITBJWXLODLDRH-UHFFFAOYSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -149.02 80 -162.98 80 -175.91 240 -204 130 -220.95 1000 -293.01001 70 -311.10001 690 -325.16 210 -343.16 160 - -NAME: nortrachelogenin -PRECURSORMZ: 373.1941656815378 -PRECURSORTYPE: M-H -FORMULA: C20H22O7 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: ZITBJWXLODLDRH-UHFFFAOYSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1(O)CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -190.00999 50 -220.95 250 -234.95 300 -312.07999 470 -327.12 1000 -340.06 290 - -NAME: Dactinomycin -PRECURSORMZ: 1253.707470703125 -PRECURSORTYPE: M-H -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-UHFFFAOYSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -413.22 70 -506.32999 110 -654.37 130 -746.34998 820 -812.52002 170 -1093.58997 60 -1122.54004 1000 -1180.71997 110 - -NAME: Dactinomycin -PRECURSORMZ: 1253.707470703125 -PRECURSORTYPE: M-H -FORMULA: C62H86N12O16 -Ontology: Cyclic depsipeptides -INCHIKEY: RJURFGZVJUQBHK-UHFFFAOYSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -431.23999 60 -486.34 80 -512.28003 50 -530.14001 90 -572.21997 120 -654.35999 100 -698.32001 940 -699.39001 100 -829.40997 1000 - -NAME: thielavin B -PRECURSORMZ: 565.0286075846354 -PRECURSORTYPE: M-H -FORMULA: C31H34O10 -Ontology: Depsides and depsidones -INCHIKEY: UULGWGARYDGVBM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=C(C(OC(=O)C=2C(OC)=C(C(OC(=O)C3=C(O)C(=C(O)C=C3C)C)=C(C2C)C)C)=C(C1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -180.91 1000 - -NAME: thielavin B -PRECURSORMZ: 565.0286075846354 -PRECURSORTYPE: M-H -FORMULA: C31H34O10 -Ontology: Depsides and depsidones -INCHIKEY: UULGWGARYDGVBM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(OC)=C(C(OC(=O)C=2C(OC)=C(C(OC(=O)C3=C(O)C(=C(O)C=C3C)C)=C(C2C)C)C)=C(C1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -136.98 170 -149.89 370 -162.98 110 -373.01001 220 -400.85001 1000 - -NAME: matairesinol -PRECURSORMZ: 357.23456446329754 -PRECURSORTYPE: M-H -FORMULA: C20H22O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: MATGKVZWFZHCLI-LSDHHAIUSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -120.87 70 -298.07999 380 -313.10001 1000 -339.07001 50 - -NAME: matairesinol -PRECURSORMZ: 357.23456446329754 -PRECURSORTYPE: M-H -FORMULA: C20H22O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: MATGKVZWFZHCLI-LSDHHAIUSA-N -SMILES: O=C1OCC(CC2=CC=C(O)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -120.87 70 -160.92999 50 -281.07001 180 -298.07001 410 -313.10001 1000 -339.07001 50 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.06855316162108 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Alkyl-phenylketones -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -146.95 1000 -164.97 240 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.06855316162108 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Alkyl-phenylketones -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.83 140 -146.87 1000 -164.97 140 - -NAME: 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside -PRECURSORMZ: 423.20883009168836 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: QZUDEXAHKXCIDG-NUUDRHLNSA-N -SMILES: O=C1OC=2C(O)=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -243 1000 - -NAME: 2-[(2r)-9-hydroxy-7-oxo-2,3-dihydro-7h-furo[3,2-g]chromen-2-yl]propan-2-yl |A-d-glucopyranoside -PRECURSORMZ: 423.20883009168836 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: QZUDEXAHKXCIDG-NUUDRHLNSA-N -SMILES: O=C1OC=2C(O)=C3OC(CC3=CC2C=C1)C(OC4OC(CO)C(O)C(O)C4O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -199.06 390 -227.96001 1000 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 269.0420705621893 -PRECURSORTYPE: M-H -FORMULA: C13H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: GKHCBYYBLTXYEV-UJPOAAIJSA-N -SMILES: OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -94.88 200 -100.84 630 -144.75999 560 -156.75999 990 -186.92 90 -204.92 500 -207.12 90 -225.13 700 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 269.0420705621893 -PRECURSORTYPE: M-H -FORMULA: C13H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: GKHCBYYBLTXYEV-UJPOAAIJSA-N -SMILES: OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -92.84 70 -96.79 830 -106.77 130 -144.75999 560 -156.75999 990 -186.92 90 -204.92 500 -207.12 90 -225.13 700 - -NAME: rabelomycin -PRECURSORMZ: 337.1715275691106 -PRECURSORTYPE: M-H -FORMULA: C19H14O6 -Ontology: Angucyclines -INCHIKEY: JJOLHRYZQSDLSA-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -293.07001 190 -322.01999 1000 - -NAME: rabelomycin -PRECURSORMZ: 337.1715275691106 -PRECURSORTYPE: M-H -FORMULA: C19H14O6 -Ontology: Angucyclines -INCHIKEY: JJOLHRYZQSDLSA-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C4C(C(=O)CC(O)(C)C4)=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -252.98 360 -279.97 160 -295.04999 1000 -322.01999 200 - -NAME: arthrobactin -PRECURSORMZ: 475.3551243373326 -PRECURSORTYPE: M-H -FORMULA: C20H36N4O9 -Ontology: Hydroxy fatty acids -INCHIKEY: BPEXJHGGARTCIR-UHFFFAOYSA-N -SMILES: O=C(O)C(O)(CC(O)=NCCCCCN(O)C(=O)C)CC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -415.29999 1000 - -NAME: arthrobactin -PRECURSORMZ: 475.3551243373326 -PRECURSORTYPE: M-H -FORMULA: C20H36N4O9 -Ontology: Hydroxy fatty acids -INCHIKEY: BPEXJHGGARTCIR-UHFFFAOYSA-N -SMILES: O=C(O)C(O)(CC(O)=NCCCCCN(O)C(=O)C)CC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -109.86 120 -192.99001 1000 -229.07001 130 -415.29999 860 - -NAME: 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one -PRECURSORMZ: 399.18529891967773 -PRECURSORTYPE: M-H -FORMULA: C21H20O8 -Ontology: Lignan lactones -INCHIKEY: JGGWNGRBXJWAOC-UHFFFAOYSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -340.13 90 -355.17001 140 -370.14999 150 -384.10001 1000 - -NAME: 4-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one -PRECURSORMZ: 399.18529891967773 -PRECURSORTYPE: M-H -FORMULA: C21H20O8 -Ontology: Lignan lactones -INCHIKEY: JGGWNGRBXJWAOC-UHFFFAOYSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(O)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -257.07001 50 -297.04999 50 -312.16 110 -325.16 80 -340.07999 100 -341.07001 340 -355.17001 140 -369.06 180 -369.10001 110 -384.10001 1000 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.2738525390625 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.03 180 -219.07001 1000 -235.05 550 -327.14999 160 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.2738525390625 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -217.11 60 -231.06 130 -255.03 90 -261.01999 110 -273.07999 1000 -299.14999 250 - -NAME: 7-O-Methylrosmanol -PRECURSORMZ: 359.2268320719401 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: Diterpene lactones -INCHIKEY: XNPVHIQPSAZTLC-APZTZJSISA-N -SMILES: O=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -294.87 60 -315.10999 1000 - -NAME: 7-O-Methylrosmanol -PRECURSORMZ: 359.2268320719401 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: Diterpene lactones -INCHIKEY: XNPVHIQPSAZTLC-APZTZJSISA-N -SMILES: O=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -268.07001 100 -294.87 60 -300.12 230 -315.10999 1000 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2951216264205 -PRECURSORTYPE: M-H -FORMULA: C29H38O12 -Ontology: Terpene glycosides -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -313.09 330 -345.10001 1000 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2951216264205 -PRECURSORTYPE: M-H -FORMULA: C29H38O12 -Ontology: Terpene glycosides -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.97 180 -172.98 270 -201.03 120 -285.04001 660 -285.17999 120 -344.51999 200 -383.23001 360 -397.17001 1000 - -NAME: curvularin -PRECURSORMZ: 291.1527462005615 -PRECURSORTYPE: M-H -FORMULA: C16H20O5 -Ontology: Macrolides and analogues -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -122.9 210 -145.92 90 -203.03999 1000 -245.07001 80 -263.04001 110 - -NAME: curvularin -PRECURSORMZ: 291.1527462005615 -PRECURSORTYPE: M-H -FORMULA: C16H20O5 -Ontology: Macrolides and analogues -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.91 180 -189.92999 1000 -203.03999 850 -229.03999 90 -263.04001 100 - -NAME: licoricidin -PRECURSORMZ: 423.29048897879466 -PRECURSORTYPE: M-H -FORMULA: C26H32O5 -Ontology: 5-O-methylated isoflavonoids -INCHIKEY: GBRZTUJCDFSIHM-KRWDZBQOSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(O)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -176.96001 940 -207.08 1000 -232.16 80 -311.13 160 -343.17001 80 -354.20999 560 -365.20999 170 -380.25 130 - -NAME: licoricidin -PRECURSORMZ: 423.29048897879466 -PRECURSORTYPE: M-H -FORMULA: C26H32O5 -Ontology: 5-O-methylated isoflavonoids -INCHIKEY: GBRZTUJCDFSIHM-KRWDZBQOSA-N -SMILES: OC1=CC=C(C(O)=C1CC=C(C)C)C2COC3=CC(O)=C(C(OC)=C3C2)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -175 90 -215 1000 -265.07999 70 -322.09 900 -326.92999 80 -343.17001 50 -349.26001 180 -354.20999 360 -365.20999 110 -376.29001 60 -379.29999 270 - -NAME: 3,4-di-O-galloylquinic acid -PRECURSORMZ: 495.16209193638394 -PRECURSORTYPE: M-H -FORMULA: C21H20O14 -Ontology: Quinic acids and derivatives -INCHIKEY: SKUCQDOSGKINGP-YQMRLJPGSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.07001 90 -325.09 1000 - -NAME: 3,4-di-O-galloylquinic acid -PRECURSORMZ: 495.16209193638394 -PRECURSORTYPE: M-H -FORMULA: C21H20O14 -Ontology: Quinic acids and derivatives -INCHIKEY: SKUCQDOSGKINGP-YQMRLJPGSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -124.86 290 -192.91 300 -325.09 1000 - -NAME: Griseofulvin -PRECURSORMZ: 351.2201805114746 -PRECURSORTYPE: M-H -FORMULA: C17H17ClO6 -Ontology: Benzofurans -INCHIKEY: DDUHZTYCFQRHIY-RBHXEPJQSA-N -SMILES: O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.89 1000 -275.10999 160 -305.16 820 - -NAME: Griseofulvin -PRECURSORMZ: 351.2201805114746 -PRECURSORTYPE: M-H -FORMULA: C17H17ClO6 -Ontology: Benzofurans -INCHIKEY: DDUHZTYCFQRHIY-RBHXEPJQSA-N -SMILES: O=C1C=C(OC)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -160.87 120 -160.89 1000 -248.83 80 -275.10999 60 -287.07001 190 -289.07001 170 -305.16 300 -319.13 200 - -NAME: Caffeine -PRECURSORMZ: 192.99434533057274 -PRECURSORTYPE: M-H -FORMULA: C8H10N4O2 -Ontology: Xanthines -INCHIKEY: RYYVLZVUVIJVGH-UHFFFAOYSA-N -SMILES: O=C1C2=C(N=CN2C)N(C(=O)N1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.00999 760 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.3305206298828 -PRECURSORTYPE: M-H -FORMULA: C27H35NO12 -Ontology: Terpene glycosides -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -229.97 50 -332.04001 280 -370.09 1000 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.3305206298828 -PRECURSORTYPE: M-H -FORMULA: C27H35NO12 -Ontology: Terpene glycosides -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -161.91 160 -212.95 190 -229.97 80 -272 90 -300.03 1000 -332.04001 140 -370.09 500 - -NAME: lusianthridin -PRECURSORMZ: 241.0718994140625 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: RDKDIPDDUFMMMT-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(OC)=CC(O)=C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -212.96001 1000 - -NAME: lusianthridin -PRECURSORMZ: 241.0718994140625 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: RDKDIPDDUFMMMT-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(OC)=CC(O)=C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -196.97 180 -197.94 1000 - -NAME: 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone -PRECURSORMZ: 203.05083372534776 -PRECURSORTYPE: M-H -FORMULA: C13H16O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJAPFSSVKIZTMR-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(=C1)CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.38 1000 - -NAME: 1-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone -PRECURSORMZ: 203.05083372534776 -PRECURSORTYPE: M-H -FORMULA: C13H16O2 -Ontology: Alkyl-phenylketones -INCHIKEY: QJAPFSSVKIZTMR-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(=C1)CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.38 1000 - -NAME: 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 204.99348776681083 -PRECURSORTYPE: M-H -FORMULA: C12H14O3 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LBSJJNAMGVDGCU-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.81 1000 - -NAME: 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one -PRECURSORMZ: 381.296750263103 -PRECURSORTYPE: M-H -FORMULA: C24H30O4 -Ontology: Coumarins and derivatives -INCHIKEY: FCWYNTDTQPCVPG-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -203.03999 70 -244.09 140 -301.17001 80 -338.13 80 - -NAME: 7-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one -PRECURSORMZ: 381.296750263103 -PRECURSORTYPE: M-H -FORMULA: C24H30O4 -Ontology: Coumarins and derivatives -INCHIKEY: FCWYNTDTQPCVPG-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC3C(=C)CCC4C(C)(C)C(O)CCC34C)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -203.03999 70 -244.09 140 -317.25 220 -338.13 80 - -NAME: 16-Heptadecyne-1,2,4-triol -PRECURSORMZ: 283.13316417875745 -PRECURSORTYPE: M-H -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -110.86 80 -144.83 200 -149.06 50 -189.84 50 -200.89999 70 -202.8 660 -217.14 430 -218.86 760 -223.10001 1000 -239.12 280 -255.17999 220 - -NAME: 16-Heptadecyne-1,2,4-triol -PRECURSORMZ: 283.13316417875745 -PRECURSORTYPE: M-H -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -110.86 80 -144.83 200 -149.06 50 -189.84 50 -200.89999 70 -202.8 660 -218.86 760 -223.10001 1000 -239.12 280 -247.09 990 -255.17999 220 - -NAME: N-acetyl-O-methyltyrosine -PRECURSORMZ: 236.06376509232953 -PRECURSORTYPE: M-H -FORMULA: C12H15NO4 -Ontology: Phenylalanine and derivatives -INCHIKEY: HRUASHPCEMXOMR-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC1=CC=C(OC)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -132.88 390 -176.91 1000 - -NAME: feruloyltyramine -PRECURSORMZ: 312.15786049582744 -PRECURSORTYPE: M-H -FORMULA: C18H19NO4 -Ontology: Methoxyphenols -INCHIKEY: NPNNKDMSXVRADT-WEVVVXLNSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -132.97 60 -134.88 1000 -176.92 310 -248.02 50 -253.00999 130 -296.07001 60 - -NAME: feruloyltyramine -PRECURSORMZ: 312.15786049582744 -PRECURSORTYPE: M-H -FORMULA: C18H19NO4 -Ontology: Methoxyphenols -INCHIKEY: NPNNKDMSXVRADT-WEVVVXLNSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.89 120 -175.91 130 -177.92 1000 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 190.9766853951119 -PRECURSORTYPE: M-H -FORMULA: C10H8O4 -Ontology: Isocoumarins and derivatives -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.77 1000 -144.84 250 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 190.9766853951119 -PRECURSORTYPE: M-H -FORMULA: C10H8O4 -Ontology: Isocoumarins and derivatives -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -80.92 390 -104.92 550 -110.77 1000 -144.84 250 - -NAME: ostruthin -PRECURSORMZ: 297.22526295979816 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: INBMTJJPUABOQJ-VGOFMYFVSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -173.89999 1000 - -NAME: ostruthin -PRECURSORMZ: 297.22526295979816 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Terpene lactones -INCHIKEY: INBMTJJPUABOQJ-VGOFMYFVSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -129.91 430 -213.95 1000 -241 460 - -NAME: Cupressuflavone -PRECURSORMZ: 537.1935729980469 -PRECURSORTYPE: M-H -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: LADPNODMUXOPRG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(O)=CC(O)=C4C(=O)C=C(OC43)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -385.07999 1000 - -NAME: Cupressuflavone -PRECURSORMZ: 537.1935729980469 -PRECURSORTYPE: M-H -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: LADPNODMUXOPRG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(O)=CC(O)=C4C(=O)C=C(OC43)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -294.97 850 -305 330 -308.98999 400 -375.06 410 -399.04999 540 -417.10001 1000 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1450720893012 -PRECURSORTYPE: M-H -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.95 1000 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1450720893012 -PRECURSORTYPE: M-H -FORMULA: C21H20O6 -Ontology: Curcuminoids -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -129.86 330 -134.92 170 -159.88 390 -201.92 1000 - -NAME: rosmarinic acid -PRECURSORMZ: 359.14177894592285 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-WUTVXBCWSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.92 1000 - -NAME: rosmarinic acid -PRECURSORMZ: 359.14177894592285 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-WUTVXBCWSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.92 1000 - -NAME: 9-hydroxy-10,12-octadecadienoic acid -PRECURSORMZ: 295.3052108199508 -PRECURSORTYPE: M-H -FORMULA: C18H32O3 -Ontology: Lineolic acids and derivatives -INCHIKEY: NPDSHTNEKLQQIJ-SIGMCMEVSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC=CCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -168.99001 150 -170.98 1000 -181.02 410 -251.16 760 - -NAME: 9-hydroxy-10,12-octadecadienoic acid -PRECURSORMZ: 295.3052108199508 -PRECURSORTYPE: M-H -FORMULA: C18H32O3 -Ontology: Lineolic acids and derivatives -INCHIKEY: NPDSHTNEKLQQIJ-SIGMCMEVSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC=CCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -168.99001 150 -170.98 1000 -181.02 410 -233.14 310 -259.17001 100 - -NAME: alternariol monomethyl ether -PRECURSORMZ: 271.042353515625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: LCSDQFNUYFTXMT-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C -RETENTIONTIME: -CCS: 171.742828 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -242.97 1000 - -NAME: alternariol monomethyl ether -PRECURSORMZ: 271.042353515625 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: LCSDQFNUYFTXMT-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C -RETENTIONTIME: -CCS: 171.742828 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -210.95 1000 -242.97 440 - -NAME: 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid -PRECURSORMZ: 291.22741444905597 -PRECURSORTYPE: M-H -FORMULA: C18H28O3 -Ontology: Medium-chain fatty acids -INCHIKEY: RHVWQVSLVMXMBR-XVNBXDOJSA-N -SMILES: O=C(O)CCCCCCCC1=C(C(=O)CC1)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000775; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.13 1000 - -NAME: 8-[3-oxo-2-[(E)-pent-2-enyl]cyclopenten-1-yl]octanoic acid -PRECURSORMZ: 291.22741444905597 -PRECURSORTYPE: M-H -FORMULA: C18H28O3 -Ontology: Medium-chain fatty acids -INCHIKEY: RHVWQVSLVMXMBR-XVNBXDOJSA-N -SMILES: O=C(O)CCCCCCCC1=C(C(=O)CC1)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.13 1000 - -NAME: 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 411.1706176757813 -PRECURSORTYPE: M-H -FORMULA: C22H20O8 -Ontology: 4-prenylated xanthones -INCHIKEY: VXTQFTUOAJRUDO-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.14001 1000 - -NAME: 2,4,18-trihydroxy-15-(3-hydroxy-3-methylbutyl)-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 411.1706176757813 -PRECURSORTYPE: M-H -FORMULA: C22H20O8 -Ontology: 4-prenylated xanthones -INCHIKEY: VXTQFTUOAJRUDO-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4OC=CC34O)=CC2OC5=C1C(O)=CC=C5CCC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -282.01001 60 -293.95001 50 -337.10999 50 -349.14001 100 -367.14999 1000 -369.10999 60 - -NAME: 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)- -PRECURSORMZ: 317.2029266357422 -PRECURSORTYPE: M-H -FORMULA: C18H22O5 -Ontology: Zearalenones -INCHIKEY: MBMQEIFVQACCCH-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.92999 1000 -229.03999 120 -261.04999 340 -289.10001 150 - -NAME: 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)- -PRECURSORMZ: 317.2029266357422 -PRECURSORTYPE: M-H -FORMULA: C18H22O5 -Ontology: Zearalenones -INCHIKEY: MBMQEIFVQACCCH-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -142.98 70 -160.95 1000 -174.91 650 -186.92999 200 -202.96001 170 -229.00999 120 -247.06 330 -259.06 110 -261.04999 790 -289.10001 350 - -NAME: aloeresin A -PRECURSORMZ: 539.0797404627646 -PRECURSORTYPE: M-H -FORMULA: C28H28O11 -Ontology: Phenolic glycosides -INCHIKEY: QACRJXSXSVUOFZ-HINKZNOMSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C2=C(O)C=C(C=3C(=O)C=C(OC32)CC(=O)C)C)CO)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000790; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -231.02 210 -231.08 200 -259.09 160 -315.14999 570 -333.14001 1000 - -NAME: [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate -PRECURSORMZ: 317.239523285801 -PRECURSORTYPE: M-H -FORMULA: C17H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: VLHOVPZUSXEINR-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C(OC(=O)C)C(=O)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -218.96001 70 - -NAME: [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate -PRECURSORMZ: 317.239523285801 -PRECURSORTYPE: M-H -FORMULA: C17H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: VLHOVPZUSXEINR-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=CC(OC)=C2C(OC(=O)C)C(=O)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -261.16 70 - -NAME: kojic acid -PRECURSORMZ: 141.04062724317242 -PRECURSORTYPE: M-H -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -64.16 130 -97.13 310 -113.08 280 - -NAME: kojic acid -PRECURSORMZ: 141.04062724317242 -PRECURSORTYPE: M-H -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -64.16 130 -97.13 310 -113.08 280 - -NAME: (2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 261.12066315681705 -PRECURSORTYPE: M-H -FORMULA: C12H22O6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OZIPFYKAIOOVEJ-ODWUMMNUSA-N -SMILES: OCC1OC(OCCC=CCC)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -137.02 340 -187.09 250 -201.11 240 -217.10001 320 - -NAME: (2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 261.12066315681705 -PRECURSORTYPE: M-H -FORMULA: C12H22O6 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OZIPFYKAIOOVEJ-ODWUMMNUSA-N -SMILES: OCC1OC(OCCC=CCC)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -137.02 340 -187.09 250 -201.11 240 -217.10001 320 - -NAME: zearalenol -PRECURSORMZ: 319.20350494384763 -PRECURSORTYPE: M-H -FORMULA: C18H24O5 -Ontology: Macrolides and analogues -INCHIKEY: FPQFYIAXQDXNOR-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -174.97 290 -205.12 120 -231.09 430 -257.10001 1000 - -NAME: zearalenol -PRECURSORMZ: 319.20350494384763 -PRECURSORTYPE: M-H -FORMULA: C18H24O5 -Ontology: Macrolides and analogues -INCHIKEY: FPQFYIAXQDXNOR-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -163.06 90 -177.00999 190 -203.10001 80 -215.14999 140 -221.14999 60 -231.07001 350 -257.09 220 -257.10001 1000 -291.20999 120 - -NAME: 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid -PRECURSORMZ: 277.080454145159 -PRECURSORTYPE: M-H -FORMULA: C11H18O8 -Ontology: Saccharolipids -INCHIKEY: QJALTHDWQWOLLT-ZBGLXGBJSA-N -SMILES: O=C(O)C(=C)CCOC1OC(CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -86.92 160 -88.81 1000 -100.83 680 -130.82001 470 -233.07001 190 - -NAME: 2-methylidene-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid -PRECURSORMZ: 277.080454145159 -PRECURSORTYPE: M-H -FORMULA: C11H18O8 -Ontology: Saccharolipids -INCHIKEY: QJALTHDWQWOLLT-ZBGLXGBJSA-N -SMILES: O=C(O)C(=C)CCOC1OC(CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -86.92 120 -88.81 790 -96.91 310 -112.84 1000 -130.82001 370 -233.07001 150 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 274.1244679326596 -PRECURSORTYPE: M-H -FORMULA: C15H17NO4 -Ontology: Benzoyl derivatives -INCHIKEY: RYJWSNUDETVRFF-FARCUNLSSA-N -SMILES: O=CC1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -212.14 350 - -NAME: (2E)-2-[hydroxy(phenyl)methylidene]-6-methoxy-1-benzofuran-3-one -PRECURSORMZ: 267.07596697126115 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: Aurone flavonoids -INCHIKEY: TXVHSAPNXGBCKX-JQIJEIRASA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=C(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -223 1000 - -NAME: (2E)-2-[hydroxy(phenyl)methylidene]-6-methoxy-1-benzofuran-3-one -PRECURSORMZ: 267.07596697126115 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: Aurone flavonoids -INCHIKEY: TXVHSAPNXGBCKX-JQIJEIRASA-N -SMILES: O=C1C(OC2=CC(OC)=CC=C21)=C(O)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000828; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.92999 70 -222.96001 1000 -223.95 310 - -NAME: 2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.1517783425071 -PRECURSORTYPE: M-H -FORMULA: C20H22O8 -Ontology: Stilbene glycosides -INCHIKEY: HSTZMXCBWJGKHG-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -159.00999 310 -184.99001 1000 - -NAME: 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid -PRECURSORMZ: 536.9962468732867 -PRECURSORTYPE: M-H -FORMULA: C27H22O12 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: UJZQBMQZMKFSRV-XBXARRHUSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -313.13 150 -492.20999 100 - -NAME: 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid -PRECURSORMZ: 536.9962468732867 -PRECURSORTYPE: M-H -FORMULA: C27H22O12 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: UJZQBMQZMKFSRV-XBXARRHUSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)O)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -158.99001 140 -277.12 50 -313.13 290 -492.20999 100 - -NAME: obscurolide A1 -PRECURSORMZ: 290.16016314106605 -PRECURSORTYPE: M-H -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: IZSWILLJDXDGDJ-FARCUNLSSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109 170 -161.99001 70 -202.02 1000 - -NAME: obscurolide A1 -PRECURSORMZ: 290.16016314106605 -PRECURSORTYPE: M-H -FORMULA: C15H17NO5 -Ontology: Aminobenzoic acids -INCHIKEY: IZSWILLJDXDGDJ-FARCUNLSSA-N -SMILES: O=C(O)C1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -109 80 -175.98 130 -202.03 1000 - -NAME: acetylvalerenolic acid -PRECURSORMZ: 291.2204748535156 -PRECURSORTYPE: M-H -FORMULA: C17H24O4 -Ontology: Sesquiterpenoids -INCHIKEY: VBBXZFLAYWAXSK-HYJCDKNOSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(OC(=O)C)C2C(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -145.11 230 -203.16 280 -231.06 1000 - -NAME: Hydroxyvalerenic Acid -PRECURSORMZ: 249.1215397227894 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Sesquiterpenoids -INCHIKEY: XJNQXTISSHEQKD-UNXUOHHUSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(O)C2C(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.02 290 -144.96001 610 -162.97 920 -184.72 590 -187.03 1000 - -NAME: Hydroxyvalerenic Acid -PRECURSORMZ: 249.1215397227894 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Sesquiterpenoids -INCHIKEY: XJNQXTISSHEQKD-UNXUOHHUSA-N -SMILES: O=C(O)C(=CC1C2=C(C)CC(O)C2C(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.02 290 -162.97 920 -187.03 1000 -203.03 690 - -NAME: (2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one -PRECURSORMZ: 335.1842627431832 -PRECURSORTYPE: M-H -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: ITOTUSMHIQFNHJ-MRXNPFEDSA-N -SMILES: O=C1C2=C(OC)C=C3OC(C=CC3=C2OC(C=4C=CC=CC4)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -205.12 50 -216.05 130 -261.16 80 -276.16 80 -293.14001 340 -305.14001 350 - -NAME: (2R)-5-methoxy-8,8-dimethyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one -PRECURSORMZ: 335.1842627431832 -PRECURSORTYPE: M-H -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: ITOTUSMHIQFNHJ-MRXNPFEDSA-N -SMILES: O=C1C2=C(OC)C=C3OC(C=CC3=C2OC(C=4C=CC=CC4)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -205.12 50 -214.08 90 -216.05 130 -275.13 280 -276.16 80 -292.12 250 -293.14001 340 - -NAME: Ilicicolin A -PRECURSORMZ: 389.25179290771484 -PRECURSORTYPE: M-H -FORMULA: C23H31ClO3 -Ontology: Sesquiterpenoids -INCHIKEY: MHWOMRMBQGSTFS-JTCWOHKRSA-N -SMILES: O=CC1=C(O)C(=C(O)C(Cl)=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -216.03999 1000 -236.98 90 - -NAME: Ilicicolin A -PRECURSORMZ: 389.25179290771484 -PRECURSORTYPE: M-H -FORMULA: C23H31ClO3 -Ontology: Sesquiterpenoids -INCHIKEY: MHWOMRMBQGSTFS-JTCWOHKRSA-N -SMILES: O=CC1=C(O)C(=C(O)C(Cl)=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -161.94 100 -186.99001 80 -200.98 420 -216.03999 1000 -236.98 90 -343.17999 150 - -NAME: maltol -PRECURSORMZ: 125.0663507329593 -PRECURSORTYPE: M-H -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: XPCTZQVDEJYUGT-UHFFFAOYSA-N -SMILES: O=C1C=COC(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -79.14 190 - -NAME: maltol -PRECURSORMZ: 125.0663507329593 -PRECURSORTYPE: M-H -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: XPCTZQVDEJYUGT-UHFFFAOYSA-N -SMILES: O=C1C=COC(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -79.14 190 - -NAME: (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 341.25380452473956 -PRECURSORTYPE: M-H -FORMULA: C18H30O6 -Ontology: Long-chain fatty acids -INCHIKEY: QFZISQBFEIXWDM-UTLPMFLDSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -249.13 530 -267.14001 100 -279.14999 1000 -305.12 290 - -NAME: (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 341.25380452473956 -PRECURSORTYPE: M-H -FORMULA: C18H30O6 -Ontology: Long-chain fatty acids -INCHIKEY: QFZISQBFEIXWDM-UTLPMFLDSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -182.95 90 -185.03 70 -235.13 330 -245.81 70 -249.13 1000 -267.14001 190 -305.12 550 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde -PRECURSORMZ: 355.3045843215216 -PRECURSORTYPE: M-H -FORMULA: C23H32O3 -Ontology: Sesquiterpenoids -INCHIKEY: QAPOXOGEDXIOHD-VZRGJMDUSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.98 100 -174.97 1000 -201.00999 60 -205.03 50 -311.19 120 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde -PRECURSORMZ: 355.3045843215216 -PRECURSORTYPE: M-H -FORMULA: C23H32O3 -Ontology: Sesquiterpenoids -INCHIKEY: QAPOXOGEDXIOHD-VZRGJMDUSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -134.96001 260 -135.96001 1000 -162.02 70 -201.00999 240 -205.03 220 -257.07999 150 -271.07999 680 -287.20999 110 -311.19 490 - -NAME: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid -PRECURSORMZ: 341.26553683810766 -PRECURSORTYPE: M-H -FORMULA: C22H30O3 -Ontology: Salicylic acids -INCHIKEY: QUVGEKPNSCFQIR-UTOQUPLUSA-N -SMILES: O=C(O)C=1C(O)=CC=CC1CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.08 100 -295.23999 1000 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde -PRECURSORMZ: 369.27017381456164 -PRECURSORTYPE: M-H -FORMULA: C23H30O4 -Ontology: Hydroxybenzaldehydes -INCHIKEY: AQCKKGIVKOHRLM-HBFAXEOFSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C=CC2(C)C(C(=O)CCC2C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -162.96001 290 -231.03999 1000 -341.19 110 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde -PRECURSORMZ: 369.27017381456164 -PRECURSORTYPE: M-H -FORMULA: C23H30O4 -Ontology: Hydroxybenzaldehydes -INCHIKEY: AQCKKGIVKOHRLM-HBFAXEOFSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C=CC2(C)C(C(=O)CCC2C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.96001 290 -203.03 80 -230.03999 1000 -341.19 110 - -NAME: (1S,3S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid -PRECURSORMZ: 573.2786301832932 -PRECURSORTYPE: M-H -FORMULA: C28H34N2O11 -Ontology: Terpene glycosides -INCHIKEY: LHKZIVMTXZLOTP-RMKGEEGASA-N -SMILES: O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -331.10999 670 -361.10999 1000 - -NAME: (1S,3S)-1-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid -PRECURSORMZ: 573.2786301832932 -PRECURSORTYPE: M-H -FORMULA: C28H34N2O11 -Ontology: Terpene glycosides -INCHIKEY: LHKZIVMTXZLOTP-RMKGEEGASA-N -SMILES: O=C(O)C1NC(C=2NC=3C=CC=CC3C2C1)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -317.10001 430 -331.10999 1000 -361.10999 380 -361.12 950 - -NAME: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 400.2876678244041 -PRECURSORTYPE: M-H -FORMULA: C23H31NO5 -Ontology: Isoindolones -INCHIKEY: RUBLIKRGQGISNL-DXORJMCXSA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -163.02 330 - -NAME: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 400.2876678244041 -PRECURSORTYPE: M-H -FORMULA: C23H31NO5 -Ontology: Isoindolones -INCHIKEY: RUBLIKRGQGISNL-DXORJMCXSA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -163.02 330 - -NAME: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 215.08854824159204 -PRECURSORTYPE: M-H -FORMULA: C11H20O4 -Ontology: Oxolanes -INCHIKEY: HTCUURQJNZBKIA-XFWSIPNHSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.95 1000 - -NAME: (2R)-2-[(2R,5S)-5-[(2S)-2-hydroxybutyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 215.08854824159204 -PRECURSORTYPE: M-H -FORMULA: C11H20O4 -Ontology: Oxolanes -INCHIKEY: HTCUURQJNZBKIA-XFWSIPNHSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.95 1000 - -NAME: 5-undecylbenzene-1,3-diol -PRECURSORMZ: 263.21805199156415 -PRECURSORTYPE: M-H -FORMULA: C17H28O2 -Ontology: Resorcinols -INCHIKEY: SXRLJXDYAKBNRZ-UHFFFAOYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -219.12 1000 - -NAME: 5-undecylbenzene-1,3-diol -PRECURSORMZ: 263.21805199156415 -PRECURSORTYPE: M-H -FORMULA: C17H28O2 -Ontology: Resorcinols -INCHIKEY: SXRLJXDYAKBNRZ-UHFFFAOYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -221.10001 1000 - -NAME: (3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid -PRECURSORMZ: 619.2965161132812 -PRECURSORTYPE: M-H -FORMULA: C27H40O16 -Ontology: Phenolic glycosides -INCHIKEY: ZGNUJHGCJSHIQU-JOOANJHQSA-N -SMILES: O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)(C(=O)OCC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -351.10999 1000 - -NAME: (3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid -PRECURSORMZ: 619.2965161132812 -PRECURSORTYPE: M-H -FORMULA: C27H40O16 -Ontology: Phenolic glycosides -INCHIKEY: ZGNUJHGCJSHIQU-JOOANJHQSA-N -SMILES: O=C(O)CC(OC1OC(CO)C(O)C(O)C1O)(C(=O)OCC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -126.98 140 -152.95 250 -351.10999 1000 - -NAME: 9-[hydroxy-(4-hydroxyphenyl)methyl]-3-(1H-indol-3-ylmethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 731.2511467732174 -PRECURSORTYPE: M-H -FORMULA: C36H44N8O9 -Ontology: Oligopeptides -INCHIKEY: SYBLQDYULNRQHI-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NCC(O)=NC(C(O)=NCC(O)=NC(C(O)=NCC(O)=NC1CC3=CNC=4C=CC=CC43)C(O)C5=CC=C(O)C=C5)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.29001 60 - -NAME: isotaxiresinol -PRECURSORMZ: 345.1526901245117 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: 9,9p-dihydroxyaryltetralin lignans -INCHIKEY: GQLVRVYXAHDDLB-PJFSTRORSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -159 1000 -241.09 70 -246.89 250 -282.09 190 -327.17999 290 - -NAME: isotaxiresinol -PRECURSORMZ: 345.1526901245117 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: 9,9p-dihydroxyaryltetralin lignans -INCHIKEY: GQLVRVYXAHDDLB-PJFSTRORSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(OC)C=C3CC(CO)C2CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -171.00999 70 -188.92999 410 -248.8 1000 -282.09 80 -315.20001 150 -327.17999 120 - -NAME: heminordihydroguaiaretic acid -PRECURSORMZ: 315.2281370162964 -PRECURSORTYPE: M-H -FORMULA: C19H24O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: QKHJBWUGXMKHAK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -136.06 280 -271.17999 230 -287.20001 1000 - -NAME: heminordihydroguaiaretic acid -PRECURSORMZ: 315.2281370162964 -PRECURSORTYPE: M-H -FORMULA: C19H24O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: QKHJBWUGXMKHAK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.97 60 -148.98 1000 -287.20001 50 - -NAME: 6-hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one -PRECURSORMZ: 371.2030924479167 -PRECURSORTYPE: M-H -FORMULA: C21H24O6 -Ontology: Diarylethers -INCHIKEY: UOWGLBYIKHMCIS-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.11 70 -309.14999 1000 -312.07999 500 - -NAME: 6-hydroxy-2-(1-hydroxy-3-methylbutyl)-1-methoxy-8-methyl-10H-benzo[b][1,5]benzodioxocin-12-one -PRECURSORMZ: 371.2030924479167 -PRECURSORTYPE: M-H -FORMULA: C21H24O6 -Ontology: Diarylethers -INCHIKEY: UOWGLBYIKHMCIS-UHFFFAOYSA-N -SMILES: O=C1OCC2=CC(=CC(O)=C2OC3=CC=C(C(OC)=C13)C(O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -263.06 320 -277.09 100 -278.10999 1000 -282.03 310 -297.07001 190 - -NAME: 4-methoxy-9,10-dihydrophenanthrene-2,7-diol -PRECURSORMZ: 241.08174628180427 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: OPPGAHUCKDKQJR-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(O)=CC(OC)=C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.92 250 -197.03999 1000 -223.11 190 - -NAME: 4-methoxy-9,10-dihydrophenanthrene-2,7-diol -PRECURSORMZ: 241.08174628180427 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Hydrophenanthrenes -INCHIKEY: OPPGAHUCKDKQJR-UHFFFAOYSA-N -SMILES: OC=1C=CC2=C(C1)CCC3=CC(O)=CC(OC)=C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -142.89 290 -183.92 250 -197.03999 1000 -223.11 190 - -NAME: (2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid -PRECURSORMZ: 506.2716013590495 -PRECURSORTYPE: M-H -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: HJCZOTBHYAPUHT-XHOLQODBSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C=C(C)C(O)C(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.17 190 -277.17999 360 - -NAME: (2E,6E,11E)-18-(2,6-dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid -PRECURSORMZ: 506.2716013590495 -PRECURSORTYPE: M-H -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: HJCZOTBHYAPUHT-XHOLQODBSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C=C(C)C(O)C(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -196.99001 1000 -233.17 60 -250.17999 80 -290.14999 160 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl 2-methylprop-2-enoate -PRECURSORMZ: 393.1105182516164 -PRECURSORTYPE: M-H -FORMULA: C20H26O8 -Ontology: Butenolides -INCHIKEY: QYCVLCCQAORDAF-JVYLMLIESA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C(=C)C)C2=C1COC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -293.16 90 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl 2-methylprop-2-enoate -PRECURSORMZ: 393.1105182516164 -PRECURSORTYPE: M-H -FORMULA: C20H26O8 -Ontology: Butenolides -INCHIKEY: QYCVLCCQAORDAF-JVYLMLIESA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C(=C)C)C2=C1COC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -293.16 90 - -NAME: Rutarensin -PRECURSORMZ: 657.0586433410645 -PRECURSORTYPE: M-H -FORMULA: C31H30O16 -Ontology: Coumarin glycosides -INCHIKEY: ZTLZGWDERZVHNS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC3=CC=4C=C(OC)C(OC5OC(COC(=O)CC(O)(C)CC(=O)O)C(O)C(O)C5O)=CC4OC3=O)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -336 1000 - -NAME: Rutarensin -PRECURSORMZ: 657.0586433410645 -PRECURSORTYPE: M-H -FORMULA: C31H30O16 -Ontology: Coumarin glycosides -INCHIKEY: ZTLZGWDERZVHNS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC3=CC=4C=C(OC)C(OC5OC(COC(=O)CC(O)(C)CC(=O)O)C(O)C(O)C5O)=CC4OC3=O)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -323.01001 50 -350.98999 1000 - -NAME: ascochlorin -PRECURSORMZ: 403.2653329031808 -PRECURSORTYPE: M-H -FORMULA: C23H29ClO4 -Ontology: Hydroxybenzaldehydes -INCHIKEY: SETVRSKZJJWOPA-FLDGXQSCSA-N -SMILES: O=CC1=C(O)C(=C(O)C(Cl)=C1C)CC=C(C=CC2(C)C(C(=O)CCC2C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -185.05 190 -201.08 200 -214.03 250 -263.10001 330 -317.10999 180 -319.10001 1000 - -NAME: ascochlorin -PRECURSORMZ: 403.2653329031808 -PRECURSORTYPE: M-H -FORMULA: C23H29ClO4 -Ontology: Hydroxybenzaldehydes -INCHIKEY: SETVRSKZJJWOPA-FLDGXQSCSA-N -SMILES: O=CC1=C(O)C(=C(O)C(Cl)=C1C)CC=C(C=CC2(C)C(C(=O)CCC2C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -209.02 570 -228.00999 240 -264.03 1000 -367.17999 50 - -NAME: 2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 551.3051089638158 -PRECURSORTYPE: M-H -FORMULA: C27H36O12 -Ontology: Lignan glycosides -INCHIKEY: GWDZRGQRNHELQM-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC4OCC(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -419.23001 1000 - -NAME: 2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 551.3051089638158 -PRECURSORTYPE: M-H -FORMULA: C27H36O12 -Ontology: Lignan glycosides -INCHIKEY: GWDZRGQRNHELQM-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC4OCC(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -389.22 210 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.2246936616443 -PRECURSORTYPE: M-H -FORMULA: C18H22O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: HCZKYJDFEPMADG-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -109.07 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.2246936616443 -PRECURSORTYPE: M-H -FORMULA: C18H22O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: HCZKYJDFEPMADG-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.05 540 -177.07001 230 -273.14001 1000 - -NAME: 10-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.5274028577303 -PRECURSORTYPE: M-H -FORMULA: C38H61NO9 -Ontology: Triterpene saponins -INCHIKEY: ZZVZUHRMTUSANL-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -471.45001 340 - -NAME: 10-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.5274028577303 -PRECURSORTYPE: M-H -FORMULA: C38H61NO9 -Ontology: Triterpene saponins -INCHIKEY: ZZVZUHRMTUSANL-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -471.45001 340 - -NAME: 2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 581.2674505060369 -PRECURSORTYPE: M-H -FORMULA: C28H38O13 -Ontology: Lignan glycosides -INCHIKEY: PQQRNPDHSJDAGV-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -401.25 150 - -NAME: 2-[[7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 581.2674505060369 -PRECURSORTYPE: M-H -FORMULA: C28H38O13 -Ontology: Lignan glycosides -INCHIKEY: PQQRNPDHSJDAGV-UHFFFAOYSA-N -SMILES: OC1=C(OC)C=C(C=C1OC)C2C3=C(OC)C(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -389.20999 170 -419.16 1000 - -NAME: (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione -PRECURSORMZ: 305.12527713260135 -PRECURSORTYPE: M-H -FORMULA: C19H14O4 -Ontology: Angucyclines -INCHIKEY: ZAWXOCUFQSQDJS-VIFPVBQESA-N -SMILES: O=C1C2=CC=C3C(C(=O)CC(C)C3)=C2C(=O)C=4C=CC=C(O)C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -259.09 70 -261.10999 100 -277.04001 1000 - -NAME: (3S)-8-hydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione -PRECURSORMZ: 305.12527713260135 -PRECURSORTYPE: M-H -FORMULA: C19H14O4 -Ontology: Angucyclines -INCHIKEY: ZAWXOCUFQSQDJS-VIFPVBQESA-N -SMILES: O=C1C2=CC=C3C(C(=O)CC(C)C3)=C2C(=O)C=4C=CC=C(O)C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -259.09 70 -261.01001 220 -262.98999 150 -277.04001 1000 -287.01999 680 - -NAME: 7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one -PRECURSORMZ: 297.1733925559304 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HEPYYVMIJBDNIM-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1C(C=C)(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000971; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -227.00999 1000 -279.16 300 - -NAME: 7-hydroxy-3-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)chromen-2-one -PRECURSORMZ: 297.1733925559304 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HEPYYVMIJBDNIM-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(=CC2C=C1C(C=C)(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -182.94 50 -227.00999 360 -282.07999 1000 - -NAME: 4-(carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid -PRECURSORMZ: 389.1641766948085 -PRECURSORTYPE: M-H -FORMULA: C16H22O11 -Ontology: Terpene glycosides -INCHIKEY: RGTONEMDTVVDMY-UHFFFAOYSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -165.03999 450 -208.95 1000 - -NAME: 4-(carboxymethyl)-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid -PRECURSORMZ: 389.1641766948085 -PRECURSORTYPE: M-H -FORMULA: C16H22O11 -Ontology: Terpene glycosides -INCHIKEY: RGTONEMDTVVDMY-UHFFFAOYSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -208.95 1000 - -NAME: (2S,4R,8S)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one -PRECURSORMZ: 297.19775739397323 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O5 -Ontology: Benzopyrans -INCHIKEY: YSFPWLQJKYZZEG-DEQVHRJGSA-N -SMILES: O=C1C2=C(OC(CC2O)C(O)CCCCCC)C(O)CC1 -RETENTIONTIME: -CCS: 190.1054995 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.92999 1000 -279.19 90 - -NAME: (2S,4R,8S)-4,8-dihydroxy-2-[(1S)-1-hydroxyheptyl]-2,3,4,6,7,8-hexahydrochromen-5-one -PRECURSORMZ: 297.19775739397323 -PRECURSORTYPE: [M-H]- -FORMULA: C16H26O5 -Ontology: Benzopyrans -INCHIKEY: YSFPWLQJKYZZEG-DEQVHRJGSA-N -SMILES: O=C1C2=C(OC(CC2O)C(O)CCCCCC)C(O)CC1 -RETENTIONTIME: -CCS: 190.1054995 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -153.07001 100 -182.91 950 -279.19 1000 - -NAME: (2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid -PRECURSORMZ: 717.0711303710938 -PRECURSORTYPE: M-H -FORMULA: C36H30O16 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: SNKFFCBZYFGCQN-FTNWOIIGSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C=3OC(C4=CC=C(O)C(O)=C4)C(C(=O)OC(C(=O)O)CC5=CC=C(O)C(O)=C5)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -276.95999 50 -278.98001 1000 - -NAME: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 349.26398213704425 -PRECURSORTYPE: M-H -FORMULA: C21H34O4 -Ontology: Diterpenoids -INCHIKEY: WTDIRAZPDUAJEB-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -275.23999 530 - -NAME: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 349.26398213704425 -PRECURSORTYPE: M-H -FORMULA: C21H34O4 -Ontology: Diterpenoids -INCHIKEY: WTDIRAZPDUAJEB-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -275.22 1000 - -NAME: calopocarpin -PRECURSORMZ: 323.19283353365387 -PRECURSORTYPE: M-H -FORMULA: C20H20O4 -Ontology: Pterocarpans -INCHIKEY: CYXCYFYWIZXENQ-JXFKEZNVSA-N -SMILES: OC1=CC=C2C(OC3C4=CC(=C(O)C=C4OCC23)CC=C(C)C)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000995; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -175.08 70 -187.09 150 -254.08 510 -267.03 1000 - -NAME: calopocarpin -PRECURSORMZ: 323.19283353365387 -PRECURSORTYPE: M-H -FORMULA: C20H20O4 -Ontology: Pterocarpans -INCHIKEY: CYXCYFYWIZXENQ-JXFKEZNVSA-N -SMILES: OC1=CC=C2C(OC3C4=CC(=C(O)C=C4OCC23)CC=C(C)C)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ000996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -175.08 70 -187.09 150 -225.00999 70 -253.06 230 -267.03 1000 - -NAME: 3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid -PRECURSORMZ: 265.2036844889323 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Sesquiterpenoids -INCHIKEY: VZXPWVDKXCYHSI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.07001 1000 - -NAME: 3-hydroxy-4-(2-hydroxy-6-methylheptan-2-yl)benzoic acid -PRECURSORMZ: 265.2036844889323 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Sesquiterpenoids -INCHIKEY: VZXPWVDKXCYHSI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -92.87 1000 -221.05 120 - -NAME: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 345.19639587402344 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MQEOTHTYNCMSAN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -136.95 120 -137.89 940 -209.07001 60 -221.03999 110 -281.07001 170 -297.13 330 -313.07001 1000 -327.95999 100 - -NAME: 3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 345.19639587402344 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MQEOTHTYNCMSAN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)CCC2=CC=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.89 50 -239.97 240 -255 70 -267.97 190 -283.01001 1000 -298.04999 630 -313.07001 110 -330.06 370 - -NAME: 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 501.3941672188895 -PRECURSORTYPE: M-H -FORMULA: C30H46O6 -Ontology: Triterpenoids -INCHIKEY: UIEGOKVPCRANSU-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -439.29001 1000 - -NAME: 3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 501.3941672188895 -PRECURSORTYPE: M-H -FORMULA: C30H46O6 -Ontology: Triterpenoids -INCHIKEY: UIEGOKVPCRANSU-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.35001 150 - -NAME: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol -PRECURSORMZ: 236.90707634819879 -PRECURSORTYPE: M-H -FORMULA: C15H26O2 -Ontology: Primary alcohols -INCHIKEY: KUTDAKOPPDXZDV-UHFFFAOYSA-N -SMILES: OCC1=CCC2C(C)(C)CCCC2(C)C1CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -80.79 1000 -144.75999 210 - -NAME: [2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol -PRECURSORMZ: 236.90707634819879 -PRECURSORTYPE: M-H -FORMULA: C15H26O2 -Ontology: Primary alcohols -INCHIKEY: KUTDAKOPPDXZDV-UHFFFAOYSA-N -SMILES: OCC1=CCC2C(C)(C)CCCC2(C)C1CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -80.79 1000 -144.75999 210 - -NAME: 5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one -PRECURSORMZ: 169.09353828430176 -PRECURSORTYPE: M-H -FORMULA: C8H10O4 -Ontology: Butenolides -INCHIKEY: YCOFRPYSZKIPBQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -97.13 130 - -NAME: 5-hydroxy-4-methoxy-5-prop-1-en-2-ylfuran-2-one -PRECURSORMZ: 169.09353828430176 -PRECURSORTYPE: M-H -FORMULA: C8H10O4 -Ontology: Butenolides -INCHIKEY: YCOFRPYSZKIPBQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)(C(OC)=C1)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -97.13 130 - -NAME: [(E)-3-acetyloxy-7-hydroxy-6-methoxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate -PRECURSORMZ: 355.1254390593498 -PRECURSORTYPE: M-H -FORMULA: C17H24O8 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: STNNWPKHRBGYMO-CMDGGOBGSA-N -SMILES: O=C1OC(CC=C1)C(O)C(OC)C=CC(OC(=O)C)C(OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -159.06 70 -235.08 120 -252.99001 1000 - -NAME: [(E)-3-acetyloxy-7-hydroxy-6-methoxy-7-(6-oxo-2,3-dihydropyran-2-yl)hept-4-en-2-yl] acetate -PRECURSORMZ: 355.1254390593498 -PRECURSORTYPE: M-H -FORMULA: C17H24O8 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: STNNWPKHRBGYMO-CMDGGOBGSA-N -SMILES: O=C1OC(CC=C1)C(O)C(OC)C=CC(OC(=O)C)C(OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -173.09 90 -191.07001 390 -221.05 60 -252.99001 1000 -253.11 90 - -NAME: 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol -PRECURSORMZ: 327.17648230658637 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: QDDILOVMGWUNGD-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(C)C(C)CC2=CC=C3OCOC3=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.00999 330 -230.82001 1000 -311.12 70 - -NAME: 4-[4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol -PRECURSORMZ: 327.17648230658637 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Dibenzylbutane lignans -INCHIKEY: QDDILOVMGWUNGD-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(C)C(C)CC2=CC=C3OCOC3=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.17001 470 -311.12 170 - -NAME: (3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one -PRECURSORMZ: 263.1356153700087 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: WFAAGXPGVHXCKA-RGOPTCMMSA-N -SMILES: O=C1OC2C(C1=C)C(O)CC3(C)C(O)CC=C(C)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -183.10001 200 -201.03999 820 - -NAME: (3aR,4R,5aS,6S,9aR,9bS)-4,6-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one -PRECURSORMZ: 263.1356153700087 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: WFAAGXPGVHXCKA-RGOPTCMMSA-N -SMILES: O=C1OC2C(C1=C)C(O)CC3(C)C(O)CC=C(C)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -201.03 1000 - -NAME: (4R,4aS,8aS)-4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one -PRECURSORMZ: 250.93610292322495 -PRECURSORTYPE: M-H -FORMULA: C15H24O3 -Ontology: Cyclohexenones -INCHIKEY: CKASNEFFHUIZEG-AEGPPILISA-N -SMILES: O=C1C=C(C)C(O)(CO)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -126.88 1000 - -NAME: [(3aS,6Z,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate -PRECURSORMZ: 305.15666907174244 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Germacranolides and derivatives -INCHIKEY: XGODCDTVQAHYAH-DZPPMGJRSA-N -SMILES: O=C1OC2C=C(COC(=O)C)CCC=C(CO)CCC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -189.13 120 -233.13 190 - -NAME: [(3aS,6Z,10Z,11aR)-6-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate -PRECURSORMZ: 305.15666907174244 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Germacranolides and derivatives -INCHIKEY: XGODCDTVQAHYAH-DZPPMGJRSA-N -SMILES: O=C1OC2C=C(COC(=O)C)CCC=C(CO)CCC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.12 280 -201.05 1000 -233.14 150 - -NAME: 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid -PRECURSORMZ: 279.14893493652346 -PRECURSORTYPE: M-H -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: PPUVIGSDWLRHCY-PSOPSSQASA-N -SMILES: O=C1OC2C(C1=C)CCC(=C(CCC(=O)O)C2(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.01 70 -138.00999 660 -173.05 580 -207.05 1000 - -NAME: 3-[(3aS,8R,8aR)-8-hydroxy-6,8-dimethyl-3-methylidene-2-oxo-3a,4,5,8a-tetrahydrocyclohepta[b]furan-7-yl]propanoic acid -PRECURSORMZ: 279.14893493652346 -PRECURSORTYPE: M-H -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: PPUVIGSDWLRHCY-PSOPSSQASA-N -SMILES: O=C1OC2C(C1=C)CCC(=C(CCC(=O)O)C2(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.01 70 -173.03999 530 -189.10001 310 -207.05 1000 -233.13 120 - -NAME: (1R,9S,10S)-3,4-dihydroxy-11,11-dimethyl-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0?,??.0?,?]hexadeca-2(7),3,5-triene-8,15-dione -PRECURSORMZ: 343.22793197631836 -PRECURSORTYPE: M-H -FORMULA: C20H24O5 -Ontology: Diterpene lactones -INCHIKEY: SWVDNEGGBBYXGS-UWVAXJGDSA-N -SMILES: O=C1OC2C(=O)C=3C=C(C(O)=C(O)C3C14CCCC(C)(C)C24)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -214.00999 220 -243.08 1000 -284.10001 110 -284.12 110 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one -PRECURSORMZ: 293.1923563639323 -PRECURSORTYPE: M-H -FORMULA: C17H26O4 -Ontology: Gingerols -INCHIKEY: NLDDIKRKFXEWBK-CQSZACIVSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -189.09 570 -249.06 620 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one -PRECURSORMZ: 293.1923563639323 -PRECURSORTYPE: M-H -FORMULA: C17H26O4 -Ontology: Gingerols -INCHIKEY: NLDDIKRKFXEWBK-CQSZACIVSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -159.97 60 -177.99001 1000 -189.09 60 - -NAME: 5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.2245080566406 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: PHKSUFCCGLWIMC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.16 1000 - -NAME: 5-[2-(furan-3-yl)ethyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.2245080566406 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: PHKSUFCCGLWIMC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.14999 660 -285.17999 1000 - -NAME: (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid -PRECURSORMZ: 233.13046240037488 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: NZSCHTYUGUVLHG-WEVVVXLNSA-N -SMILES: O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -94.88 80 -142.88 170 -217.83 1000 - -NAME: (E)-5-(2,3-dimethyl-4,5,6,7-tetrahydro-1H-tricyclo[2.2.1.02,6]heptan-3-yl)-2-methylpent-2-enoic acid -PRECURSORMZ: 233.13046240037488 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: NZSCHTYUGUVLHG-WEVVVXLNSA-N -SMILES: O=C(O)C(=CCCC1(C)C2CC3C(C2)C31C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -80.88 70 -94.88 80 -152.89999 170 -217.83 1000 - -NAME: 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0?,?]heptadeca-1(17),13,15-triene-2,11-dione -PRECURSORMZ: 305.1459594726563 -PRECURSORTYPE: M-H -FORMULA: C16H18O6 -Ontology: Aryl alkyl ketones -INCHIKEY: BVDHPBILFRQGEC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.99001 1000 - -NAME: 15,17-dihydroxy-9-methyl-4,10-dioxatricyclo[11.4.0.0?,?]heptadeca-1(17),13,15-triene-2,11-dione -PRECURSORMZ: 305.1459594726563 -PRECURSORTYPE: M-H -FORMULA: C16H18O6 -Ontology: Aryl alkyl ketones -INCHIKEY: BVDHPBILFRQGEC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC2OC2C(=O)C=3C(O)=CC(O)=CC3C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -162.96001 1000 - -NAME: 3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid -PRECURSORMZ: 387.2278747558594 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: MXFUJXIOAUPXPT-LAGVYOHYSA-N -SMILES: O=C(O)CC(C1=C(O)C=2C(=O)C(C)C(OC2C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.09 1000 -342.22 860 - -NAME: 3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid -PRECURSORMZ: 387.2278747558594 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Pyranochromenes -INCHIKEY: MXFUJXIOAUPXPT-LAGVYOHYSA-N -SMILES: O=C(O)CC(C1=C(O)C=2C(=O)C(C)C(OC2C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -219.08 190 -235.09 70 -263.07999 80 -273.10001 1000 -285.10999 110 -342.22 60 - -NAME: violaceol-II -PRECURSORMZ: 261.0701796587776 -PRECURSORTYPE: M-H -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: SXPZFHCIUAADLD-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.91 1000 - -NAME: violaceol-II -PRECURSORMZ: 261.0701796587776 -PRECURSORTYPE: M-H -FORMULA: C14H14O5 -Ontology: Diphenylethers -INCHIKEY: SXPZFHCIUAADLD-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(C=C2O)C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.91 60 -136.87 1000 - -NAME: (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one -PRECURSORMZ: 203.05169995625815 -PRECURSORTYPE: M-H -FORMULA: C12H12O3 -Ontology: Styrenes -INCHIKEY: IWINXMWZYVGFKC-JHLWKMQHSA-N -SMILES: O=C(C=C(O)C=CC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -118.93 1000 - -NAME: (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one -PRECURSORMZ: 203.05169995625815 -PRECURSORTYPE: M-H -FORMULA: C12H12O3 -Ontology: Styrenes -INCHIKEY: IWINXMWZYVGFKC-JHLWKMQHSA-N -SMILES: O=C(C=C(O)C=CC1=CC=C(O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -118.93 1000 - -NAME: 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid -PRECURSORMZ: 329.20028921274036 -PRECURSORTYPE: M-H -FORMULA: C16H26O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: NBMBQDMXBCIEMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(=O)C(CCCCCCCCCC)C1(O)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -197.17999 1000 - -NAME: 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid -PRECURSORMZ: 329.20028921274036 -PRECURSORTYPE: M-H -FORMULA: C16H26O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: NBMBQDMXBCIEMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(=O)C(CCCCCCCCCC)C1(O)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.08 280 -223 1000 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.0881779988607 -PRECURSORTYPE: M-H -FORMULA: C13H16O5 -Ontology: Chromones -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -206.02 1000 -209.02 390 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.0881779988607 -PRECURSORTYPE: M-H -FORMULA: C13H16O5 -Ontology: Chromones -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.88 100 -190.92 90 -209.02 50 -221.07001 1000 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.1160125732422 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O4 -Ontology: 1,4-benzodiazepines -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -158.92 100 -252 1000 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.1160125732422 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O4 -Ontology: 1,4-benzodiazepines -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.92 100 -222.97 650 -252 1000 - -NAME: Ajmaline -PRECURSORMZ: 325.2506631704477 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Ajmaline-sarpagine alkaloids -INCHIKEY: CJDRUOGAGYHKKD-FYGXBCQKSA-N -SMILES: OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24 -RETENTIONTIME: -CCS: 188.6741715 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.94 770 -261.16 1000 -297.23999 120 - -NAME: Ajmaline -PRECURSORMZ: 325.2506631704477 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: Ajmaline-sarpagine alkaloids -INCHIKEY: CJDRUOGAGYHKKD-FYGXBCQKSA-N -SMILES: OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24 -RETENTIONTIME: -CCS: 188.6741715 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.94 50 -182.97 1000 -261.16 70 - -NAME: 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 321.1779846191406 -PRECURSORTYPE: M-H -FORMULA: C17H22O6 -Ontology: Macrolides and analogues -INCHIKEY: LBVPDFGFLMFDPI-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(OC)CC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -245.10001 1000 - -NAME: 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 321.1779846191406 -PRECURSORTYPE: M-H -FORMULA: C17H22O6 -Ontology: Macrolides and analogues -INCHIKEY: LBVPDFGFLMFDPI-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(OC)CC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -189.98 1000 -201.03 240 -230.03 190 -277.14001 670 - -NAME: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid -PRECURSORMZ: 195.01468234592014 -PRECURSORTYPE: M-H -FORMULA: C10H12O4 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NDXWYVRAUFPPEJ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CCC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.8 1000 - -NAME: 2-hydroxy-4-(4-hydroxyphenyl)butanoic acid -PRECURSORMZ: 195.01468234592014 -PRECURSORTYPE: M-H -FORMULA: C10H12O4 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: NDXWYVRAUFPPEJ-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CCC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.96001 1000 - -NAME: 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid -PRECURSORMZ: 222.8680034637451 -PRECURSORTYPE: M-H -FORMULA: C11H12O5 -Ontology: Alkyl-phenylketones -INCHIKEY: UYUOIPIOTPMHKV-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC(OC)=CC(O)=C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -124.91 60 -143.74001 1000 - -NAME: 2-(2-acetyl-3-hydroxy-5-methoxyphenyl)acetic acid -PRECURSORMZ: 222.8680034637451 -PRECURSORTYPE: M-H -FORMULA: C11H12O5 -Ontology: Alkyl-phenylketones -INCHIKEY: UYUOIPIOTPMHKV-UHFFFAOYSA-N -SMILES: O=C(O)CC1=CC(OC)=CC(O)=C1C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -94.88 130 -124.91 60 -143.74001 1000 -190.99001 200 -192.89 360 - -NAME: 3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxyphenyl)propanoate -PRECURSORMZ: 329.18187241327195 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Methoxyphenols -INCHIKEY: ZXQHQUXJMNGVJP-UHFFFAOYSA-N -SMILES: O=C(OCCCC1=CC=C(O)C(OC)=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.98 1000 - -NAME: 3-(4-hydroxy-3-methoxyphenyl)propyl 3-(4-hydroxyphenyl)propanoate -PRECURSORMZ: 329.18187241327195 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Methoxyphenols -INCHIKEY: ZXQHQUXJMNGVJP-UHFFFAOYSA-N -SMILES: O=C(OCCCC1=CC=C(O)C(OC)=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.98 1000 - -NAME: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid -PRECURSORMZ: 431.1838968211207 -PRECURSORTYPE: M-H -FORMULA: C18H24O12 -Ontology: Saccharolipids -INCHIKEY: WCVUIHQUPRXYKT-RGCIIANRSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C=COC2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.06 190 -305.16 180 - -NAME: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid -PRECURSORMZ: 431.1838968211207 -PRECURSORTYPE: M-H -FORMULA: C18H24O12 -Ontology: Saccharolipids -INCHIKEY: WCVUIHQUPRXYKT-RGCIIANRSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C=COC2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.06 190 -202.96001 860 -305.16 180 - -NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium;thiocyanate -PRECURSORMZ: 367.1366960797991 -PRECURSORTYPE: M-H -FORMULA: C17H24N2O5S -Ontology: -INCHIKEY: YLELSNOPYHTYTB-UHFFFAOYSA-N -SMILES: N#CS.O=C(OCC[N+](C)(C)C)C=CC1=CC(OC)=C([O-])C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -236.00999 590 -264.04001 1000 - -NAME: 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione -PRECURSORMZ: 639.3523488599201 -PRECURSORTYPE: M-H -FORMULA: C32H32O14 -Ontology: Naphthopyranone glycosides -INCHIKEY: PONPPNYZKHNPKZ-BAHCCNBTSA-N -SMILES: O=C1OC2=CC=C(C=3C(=O)OC=4C=5C(OC6OC(C)C(O)C(O)C6OC7OC(C)C(O)C(OC)C7O)=CC=CC5C(O)=C1C4C23)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -461.23001 250 - -NAME: 3-{[(2S,3R,4S,5R,6R)-3-{[(2S,3S,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-8-hydroxy-15-methyl-11,18-dioxapentacyclo[10.6.2.0?,?.0?,??.0??,??]icosa-1,3,5,7,9(19),12(20),13,15-octaene-10,17-dione -PRECURSORMZ: 639.3523488599201 -PRECURSORTYPE: M-H -FORMULA: C32H32O14 -Ontology: Naphthopyranone glycosides -INCHIKEY: PONPPNYZKHNPKZ-BAHCCNBTSA-N -SMILES: O=C1OC2=CC=C(C=3C(=O)OC=4C=5C(OC6OC(C)C(O)C(O)C6OC7OC(C)C(O)C(OC)C7O)=CC=CC5C(O)=C1C4C23)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -289.01999 1000 -329.13 260 -461.23001 110 - -NAME: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 587.2970352172852 -PRECURSORTYPE: M-H -FORMULA: C28H28O14 -Ontology: Flavonoid O-glycosides -INCHIKEY: YPFUHFNAEWURDN-ZKPBLSLZSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.01999 680 -297.07999 480 -424.14001 250 -481.17001 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 587.2970352172852 -PRECURSORTYPE: M-H -FORMULA: C28H28O14 -Ontology: Flavonoid O-glycosides -INCHIKEY: YPFUHFNAEWURDN-ZKPBLSLZSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -124.86 70 -168.88 750 -210.92 90 -271.01999 320 -313 1000 -339.09 60 -424.14001 120 -481.17001 470 - -NAME: (Z)-5,8,11-trihydroxyoctadec-9-enoic acid -PRECURSORMZ: 329.2875633239746 -PRECURSORTYPE: M-H -FORMULA: C18H34O5 -Ontology: Long-chain fatty acids -INCHIKEY: FITAKYVPWCVTII-QBFSEMIESA-N -SMILES: O=C(O)CCCC(O)CCC(O)C=CC(O)CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.10001 80 -201.09 130 -293.17001 1000 - -NAME: (Z)-5,8,11-trihydroxyoctadec-9-enoic acid -PRECURSORMZ: 329.2875633239746 -PRECURSORTYPE: M-H -FORMULA: C18H34O5 -Ontology: Long-chain fatty acids -INCHIKEY: FITAKYVPWCVTII-QBFSEMIESA-N -SMILES: O=C(O)CCCC(O)CCC(O)C=CC(O)CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -127.02 60 -171.08 1000 -199.10001 70 -201.09 90 -211.08 270 -293.17001 870 - -NAME: 4-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.24020108309657 -PRECURSORTYPE: M-H -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: IJOCZMKYIFYFQK-UHFFFAOYSA-N -SMILES: O=C1OC(O)C=C1CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -243.11 60 -257.13 170 -267.14001 60 -303.16 330 -317.16 1000 -335.14999 460 - -NAME: 4-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.24020108309657 -PRECURSORTYPE: M-H -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: IJOCZMKYIFYFQK-UHFFFAOYSA-N -SMILES: O=C1OC(O)C=C1CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -229.11 70 -245.14999 650 -257.13 120 -259.06 150 -263.14001 60 -289.13 80 -303.13 290 -315.12 320 -321.16 1000 -332.17999 70 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.2096218532986 -PRECURSORTYPE: M-H -FORMULA: C16H20O6 -Ontology: Macrolides and analogues -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.08 110 -245.06 1000 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.2096218532986 -PRECURSORTYPE: M-H -FORMULA: C16H20O6 -Ontology: Macrolides and analogues -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.88 50 -122.89 160 -221.03 220 -263.10001 1000 - -NAME: (Z)-9,12,13-trihydroxyoctadec-15-enoic acid -PRECURSORMZ: 329.23622067769367 -PRECURSORTYPE: M-H -FORMULA: C18H34O5 -Ontology: Long-chain fatty acids -INCHIKEY: DNWUYCUUEGGVPR-CLTKARDFSA-N -SMILES: O=C(O)CCCCCCCC(O)CCC(O)C(O)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -157.11 140 -201.09 250 -229.09 1000 - -NAME: (Z)-9,12,13-trihydroxyoctadec-15-enoic acid -PRECURSORMZ: 329.23622067769367 -PRECURSORTYPE: M-H -FORMULA: C18H34O5 -Ontology: Long-chain fatty acids -INCHIKEY: DNWUYCUUEGGVPR-CLTKARDFSA-N -SMILES: O=C(O)CCCCCCCC(O)CCC(O)C(O)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -127.1 70 -157.11 90 -201.09 150 -211.05 460 -213.12 90 -291.20001 60 -293.14001 1000 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.120059967041 -PRECURSORTYPE: M-H -FORMULA: C15H16O5 -Ontology: Diphenylethers -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.93 1000 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.120059967041 -PRECURSORTYPE: M-H -FORMULA: C15H16O5 -Ontology: Diphenylethers -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.93 160 -136.91 1000 - -NAME: 5-[(1S,2R,4aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 363.3445467562289 -PRECURSORTYPE: M-H -FORMULA: C22H36O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: QSEIUMVWJJWZJP-PXZOOIHESA-N -SMILES: O=C(OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -303.20999 1000 - -NAME: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0?,??.0?,?.0??,??.0??,??.0??,??]hexacosane-10,12,13,14,16,22,23-heptol -PRECURSORMZ: 508.2185702853733 -PRECURSORTYPE: M-H -FORMULA: C27H43NO8 -Ontology: Cerveratrum-type alkaloids -INCHIKEY: RNPABQVCNAUEIY-YFHOBTAISA-N -SMILES: OC1CC2C3(O)OC4(CC5C6CN7CC(C)CCC7C(O)(C)C6C(O)C(O)C5(O)C14)C2(C)CCC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -418.25 170 -418.26999 360 -454.32001 620 - -NAME: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate -PRECURSORMZ: 424.11189460754395 -PRECURSORTYPE: M-H -FORMULA: C14H19NO10S2 -Ontology: Alkylglucosinolates -INCHIKEY: WWBNBPSEKLOHJU-QPQZIUDZSA-N -SMILES: O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.89999 90 -200.89999 140 -227.94 660 -240.94 270 -245.92999 1000 - -NAME: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate -PRECURSORMZ: 424.11189460754395 -PRECURSORTYPE: M-H -FORMULA: C14H19NO10S2 -Ontology: Alkylglucosinolates -INCHIKEY: WWBNBPSEKLOHJU-QPQZIUDZSA-N -SMILES: O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.87 200 -168.87 170 -200.89999 140 -226.95 260 -245.92999 1000 - -NAME: 4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene -PRECURSORMZ: 417.2518151855469 -PRECURSORTYPE: M-H -FORMULA: C24H34O6 -Ontology: Dibenzylbutane lignans -INCHIKEY: KFLQGJQSLUYUBF-PMACEKPBSA-N -SMILES: O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC=C(OC)C(OC)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -290.09 160 -385.19 380 -387.10999 1000 - -NAME: 4-[(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-2-(methoxymethyl)butyl]-1,2-dimethoxybenzene -PRECURSORMZ: 417.2518151855469 -PRECURSORTYPE: M-H -FORMULA: C24H34O6 -Ontology: Dibenzylbutane lignans -INCHIKEY: KFLQGJQSLUYUBF-PMACEKPBSA-N -SMILES: O(C1=CC=C(C=C1OC)CC(COC)C(COC)CC2=CC=C(OC)C(OC)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -281.04999 130 -297.12 100 -327.03 80 -356.14001 140 -357.09 1000 -371.10999 70 -372.09 330 -385.19 70 -401.13 120 - -NAME: 4-methoxy-6-[2-(4-methoxyphenyl)ethyl]pyran-2-one -PRECURSORMZ: 259.1193973935884 -PRECURSORTYPE: M-H -FORMULA: C15H16O4 -Ontology: Kavalactones -INCHIKEY: CZCOHVXNUPVUBC-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)CCC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -185.08 80 -229.07001 1000 - -NAME: (E)-1-[3-[(2,3-dihydroxyphenyl)methyl]-2,4-dihydroxy-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 391.2387288411458 -PRECURSORTYPE: M-H -FORMULA: C23H20O6 -Ontology: Linear diarylheptanoids -INCHIKEY: WEHFIEZHFRETHH-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -138.92 170 -211.95 280 -225.98 1000 -253.00999 190 -268.45999 60 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.3179117838542 -PRECURSORTYPE: M-H -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-UHFFFAOYSA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -357.53 230 -388.26001 1000 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.3179117838542 -PRECURSORTYPE: M-H -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-UHFFFAOYSA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.20001 150 -358.22 1000 -388.26001 70 - -NAME: (+)-Dihydrokavain -PRECURSORMZ: 230.97224969130295 -PRECURSORTYPE: M-H -FORMULA: C14H16O3 -Ontology: Kavalactones -INCHIKEY: VOOYTQRREPYRIW-LBPRGKRZSA-N -SMILES: O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.94 450 -186.95 960 - -NAME: (+)-Dihydrokavain -PRECURSORMZ: 230.97224969130295 -PRECURSORTYPE: M-H -FORMULA: C14H16O3 -Ontology: Kavalactones -INCHIKEY: VOOYTQRREPYRIW-LBPRGKRZSA-N -SMILES: O=C1OC(CC(OC)=C1)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.94 450 -186.95 960 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 354.9486557980801 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -199.03 60 -201.03999 110 -207.06 160 -251.08 120 -259.06 130 -267.16 110 -275.04999 240 -281.04999 740 -291.03 460 -295.06 1000 -307.04999 460 -311.10999 770 -321.17001 80 -327.20001 260 -337.13 430 - -NAME: dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate -PRECURSORMZ: 354.9486557980801 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: OEWCQSJKSNWJTH-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(C2=CC=C(O)C=C2)C(C(=O)OC)C1C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -177.03 410 -201.03999 110 -202.03 110 -212.91 150 -231.05 60 -259.06 130 -262.09 320 -265.13 60 -267.16 110 -275.04999 240 -279.16 280 -281.04999 740 -291.03 460 -293.17001 270 -295.06 1000 -305.23999 80 -311.10999 770 -319.19 50 -321.17001 80 -327.20001 260 -337.13 430 - -NAME: Glucocheirolin -PRECURSORMZ: 438.07460021972656 -PRECURSORTYPE: M-H -FORMULA: C11H21NO11S3 -Ontology: Alkylglucosinolates -INCHIKEY: OFKKQTQFWWIRBD-BZVDQRPCSA-N -SMILES: O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCS(=O)(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -244.96001 60 -291 290 - -NAME: Glucocheirolin -PRECURSORMZ: 438.07460021972656 -PRECURSORTYPE: M-H -FORMULA: C11H21NO11S3 -Ontology: Alkylglucosinolates -INCHIKEY: OFKKQTQFWWIRBD-BZVDQRPCSA-N -SMILES: O=S(=O)(O)ON=C(SC1OC(CO)C(O)C(O)C1O)CCCS(=O)(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -244.96001 60 -291 290 - -NAME: methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate -PRECURSORMZ: 373.2032745361328 -PRECURSORTYPE: M-H -FORMULA: C21H26O6 -Ontology: Diterpene lactones -INCHIKEY: WWNYZTBMVRRLJM-GOLBOHCDSA-N -SMILES: O=C1OC(C2=COC=C2)CC3(C)C1CCC4(C)C3CC=CC4(O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -276.89001 60 -297.17999 160 -313.17999 170 - -NAME: methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(furan-3-yl)-7-hydroxy-6a,10b-dimethyl-4-oxo-2,4a,5,6,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate -PRECURSORMZ: 373.2032745361328 -PRECURSORTYPE: M-H -FORMULA: C21H26O6 -Ontology: Diterpene lactones -INCHIKEY: WWNYZTBMVRRLJM-GOLBOHCDSA-N -SMILES: O=C1OC(C2=COC=C2)CC3(C)C1CCC4(C)C3CC=CC4(O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -276.89001 60 -297.17999 160 -313.17999 170 - -NAME: (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol -PRECURSORMZ: 321.19268296404584 -PRECURSORTYPE: M-H -FORMULA: C20H34O3 -Ontology: Acyclic diterpenoids -INCHIKEY: ORFNMFQBYRQSRP-IUBLYSDUSA-N -SMILES: OC(C=C(C)CCC=C(C)C)CC(=CC(O)CC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -263.10001 240 - -NAME: (6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol -PRECURSORMZ: 321.19268296404584 -PRECURSORTYPE: M-H -FORMULA: C20H34O3 -Ontology: Acyclic diterpenoids -INCHIKEY: ORFNMFQBYRQSRP-IUBLYSDUSA-N -SMILES: OC(C=C(C)CCC=C(C)C)CC(=CC(O)CC(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -263.10001 240 - -NAME: (2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid -PRECURSORMZ: 506.39924185616627 -PRECURSORTYPE: M-H -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: YQDJUXPUIRGKNV-MNOLRWOYSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C)C(O)C(=CC(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -180.02 80 -196.95 850 -237.00999 1000 -444.42999 150 -470.38 110 - -NAME: (2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid -PRECURSORMZ: 506.39924185616627 -PRECURSORTYPE: M-H -FORMULA: C27H41NO8 -Ontology: Lineolic acids and derivatives -INCHIKEY: YQDJUXPUIRGKNV-MNOLRWOYSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C)C(O)C(=CC(C(=O)CCCC1CC(=O)N=C(O)C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -162.02 80 -179.99001 210 -237.00999 850 -250.08 1000 -278.19 260 -444.38 190 -470.38 90 - -NAME: (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid -PRECURSORMZ: 425.402500406901 -PRECURSORTYPE: M-H -FORMULA: C27H38O4 -Ontology: Tocotrienols -INCHIKEY: QOFWRHWADNWKSU-LRXIOGKNSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -174.98 1000 - -NAME: (2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid -PRECURSORMZ: 425.402500406901 -PRECURSORTYPE: M-H -FORMULA: C27H38O4 -Ontology: Tocotrienols -INCHIKEY: QOFWRHWADNWKSU-LRXIOGKNSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCCC1(OC=2C(=CC(O)=CC2CC1)C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -174.97 100 -381.26999 1000 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.269029405382 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -389.14001 1000 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.269029405382 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -216.95 290 -250.98 1000 -280.98001 240 -301 900 -403.10001 610 - -NAME: (2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol -PRECURSORMZ: 753.6169925611846 -PRECURSORTYPE: M-H -FORMULA: C45H86O8 -Ontology: Polyprenols -INCHIKEY: MFQDKOXWQXOOAO-YAHSWYSTSA-N -SMILES: OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -503.48001 270 -657.45001 60 -683.58002 100 -735.59003 1000 - -NAME: (2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol -PRECURSORMZ: 753.6169925611846 -PRECURSORTYPE: M-H -FORMULA: C45H86O8 -Ontology: Polyprenols -INCHIKEY: MFQDKOXWQXOOAO-YAHSWYSTSA-N -SMILES: OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -385.17999 90 -503.48001 270 -693.56 220 -719.42999 60 -720.59998 100 -735.59003 1000 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.0344829559326 -PRECURSORTYPE: M-H -FORMULA: C11H11ClO5 -Ontology: 2-benzopyrans -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -210.92999 900 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.0344829559326 -PRECURSORTYPE: M-H -FORMULA: C11H11ClO5 -Ontology: 2-benzopyrans -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.86 640 -212.89999 1000 -239.89999 250 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 325.26265369762075 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GXBAKQFLYWSOJH-YTXTXJHMSA-N -SMILES: O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.88 1000 -261.14999 70 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 325.26265369762075 -PRECURSORTYPE: [M-H]- -FORMULA: C16H22O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: GXBAKQFLYWSOJH-YTXTXJHMSA-N -SMILES: O=C(OC1C=CC(O)C(OC(=O)C)CCC(=O)OC1C)C=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -196.94 1000 -245.78999 280 - -NAME: 4,6-dihydroxy-3-(1-hydroxyethyl)-5-methoxy-3H-2-benzofuran-1-one -PRECURSORMZ: 239.05570279634915 -PRECURSORTYPE: M-H -FORMULA: C11H12O6 -Ontology: Gallic acid and derivatives -INCHIKEY: BYTQIIPUIDTMNL-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(O)C(OC)=C(O)C=C12)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.85001 80 -151.87 1000 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 989.6660766601562 -PRECURSORTYPE: M-H -FORMULA: C54H86O16 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: PQTARGHEXNJCRK-MOHXMFTGSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(OC(=O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -305.23001 50 -339.20001 70 -647.34998 1000 -664.44 130 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 989.6660766601562 -PRECURSORTYPE: M-H -FORMULA: C54H86O16 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: PQTARGHEXNJCRK-MOHXMFTGSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(OC(=O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -235.21001 80 -251.08 190 -261.10999 590 -261.23001 80 -297.16 320 -305.14999 550 -311.26999 60 -341.17001 1000 -645.45001 70 -664.44 320 - -NAME: 8-acetamido-2-methyl-7-oxononanoic acid -PRECURSORMZ: 242.1358428955078 -PRECURSORTYPE: M-H -FORMULA: C12H21NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: UALLEVOGEQZKSX-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.03 1000 - -NAME: 8-acetamido-2-methyl-7-oxononanoic acid -PRECURSORMZ: 242.1358428955078 -PRECURSORTYPE: M-H -FORMULA: C12H21NO4 -Ontology: Medium-chain fatty acids -INCHIKEY: UALLEVOGEQZKSX-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCCCC(=O)C(N=C(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.87 1000 -161.99001 80 -182 400 - -NAME: (5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 243.1541796875 -PRECURSORTYPE: M-H -FORMULA: C12H20O5 -Ontology: Oxocins -INCHIKEY: KQJGPGHQDDZVHJ-ZZXKWVIFSA-N -SMILES: O=C1OC(CCC)C(O)C(O)C=CCCC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.97 50 -156.91 1000 - -NAME: (5E)-3,4,9-trihydroxy-2-propyl-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 243.1541796875 -PRECURSORTYPE: M-H -FORMULA: C12H20O5 -Ontology: Oxocins -INCHIKEY: KQJGPGHQDDZVHJ-ZZXKWVIFSA-N -SMILES: O=C1OC(CCC)C(O)C(O)C=CCCC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -94.86 70 -110.87 620 -138.89 310 -143.78999 1000 -152.94 70 -170.94 70 - -NAME: (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid -PRECURSORMZ: 488.3672772575827 -PRECURSORTYPE: M-H -FORMULA: C27H39NO7 -Ontology: Lineolic acids and derivatives -INCHIKEY: SLGMSTJSVRGVPB-BESLVFPPSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C=C(C=C(C(=O)CCCC1CC(=O)N=C(O)C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -262.17001 140 -376.29999 70 -394.34 1000 -412.26999 580 -456.31 220 - -NAME: (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid -PRECURSORMZ: 488.3672772575827 -PRECURSORTYPE: M-H -FORMULA: C27H39NO7 -Ontology: Lineolic acids and derivatives -INCHIKEY: SLGMSTJSVRGVPB-BESLVFPPSA-N -SMILES: O=C(O)C=CCCC=CC(OC)C(O)C(C=C(C=C(C(=O)CCCC1CC(=O)N=C(O)C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.95 230 -290.13 1000 -394.34 140 - -NAME: (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate -PRECURSORMZ: 381.24202634577165 -PRECURSORTYPE: M-H -FORMULA: C21H34O6 -Ontology: Naphthofurans -INCHIKEY: GFMGOVRWOOAPMN-UHFFFAOYSA-N -SMILES: O=C(OC1C=C2COC(O)C2(O)C3(C)C(O)CCC(C)(C)C13)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -235.14 120 -253.13 180 -317.07001 150 - -NAME: (1,9,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) hexanoate -PRECURSORMZ: 381.24202634577165 -PRECURSORTYPE: M-H -FORMULA: C21H34O6 -Ontology: Naphthofurans -INCHIKEY: GFMGOVRWOOAPMN-UHFFFAOYSA-N -SMILES: O=C(OC1C=C2COC(O)C2(O)C3(C)C(O)CCC(C)(C)C13)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -230.95 250 -246.89999 1000 -250.89999 130 -265.06 710 - -NAME: 2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-11-one -PRECURSORMZ: 459.24412135074016 -PRECURSORTYPE: M-H -FORMULA: C25H32O8 -Ontology: Xanthenes -INCHIKEY: ZFKOTULZHLMUJE-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C56OC(O)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.14001 1000 - -NAME: 2,20-dihydroxy-13-methoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.0?,??.0?,??.0?,??.0?,??]tricosa-6(14),7,12-trien-11-one -PRECURSORMZ: 459.24412135074016 -PRECURSORTYPE: M-H -FORMULA: C25H32O8 -Ontology: Xanthenes -INCHIKEY: ZFKOTULZHLMUJE-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C56OC(O)(OC5(C)C)CCC6(C)C4C3)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -204.94 180 -287.10001 80 -310.14001 160 -311.20001 1000 -357.28 320 -373.26999 360 -397.32001 240 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate -PRECURSORMZ: 359.1148811109138 -PRECURSORTYPE: M-H -FORMULA: C15H20O10 -Ontology: Hydrolyzable tannins -INCHIKEY: CXFDTBRNJQYDLK-UHFFFAOYSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C2=CC(O)=C(OC)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -166.85001 1000 -181.89 660 - -NAME: [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate -PRECURSORMZ: 363.1453850155785 -PRECURSORTYPE: M-H -FORMULA: C22H36O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GFDOSVZSTRYXMK-UHFFFAOYSA-N -SMILES: O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -195.03 90 -205 70 -209.03999 100 -217.08 60 -233.02 60 -237.06 100 -249.06 120 -257.10001 70 -263.09 180 -275.13 180 -285.01999 1000 -299.10999 150 -300.89999 500 -327.17999 260 - -NAME: [12-hydroxy-6-(hydroxymethyl)-10-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienyl] acetate -PRECURSORMZ: 363.1453850155785 -PRECURSORTYPE: M-H -FORMULA: C22H36O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GFDOSVZSTRYXMK-UHFFFAOYSA-N -SMILES: O=C(OCC(=CCCC(=CCCC(=CCO)C)CO)CCC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -195.03 60 -209.03999 60 -221.05 60 -249.06 70 -261.06 110 -265.10999 190 -275.13 110 -285.01999 620 -287.09 70 -300.89999 430 -303.04001 900 -305.14001 120 -317.14001 60 -319.07999 300 -331.01001 1000 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.2311553955078 -PRECURSORTYPE: M-H -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -253.10001 80 -267.03 1000 -279.07999 110 -280.07999 140 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.2311553955078 -PRECURSORTYPE: M-H -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -225.98 100 -241.02 190 -267.03 1000 -280.07999 140 - -NAME: Estrone -PRECURSORMZ: 268.91894967215404 -PRECURSORTYPE: M-H -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -156.88 1000 - -NAME: Estrone -PRECURSORMZ: 268.91894967215404 -PRECURSORTYPE: M-H -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.06 170 -143.98 210 -186.92 220 - -NAME: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 523.2632746292373 -PRECURSORTYPE: M-H -FORMULA: C24H28O13 -Ontology: Phenolic glycosides -INCHIKEY: GDCHGVOUTCXBSI-JALRXJJFSA-N -SMILES: O=C(OCC1(O)COC(OC2C(O)C(O)C(OC2OC3=CC=C(O)C=C3)CO)C1O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.19 140 -385.12 1000 - -NAME: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 301.19560072157117 -PRECURSORTYPE: M-H -FORMULA: C17H18O5 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: TURHNAJJDDIVGC-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C=2C=C(OC)C=C(OC)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.89999 320 -271.01999 1000 -283.07001 360 - -NAME: 1-(2,4-dihydroxyphenyl)-2-(3,5-dimethoxyphenyl)propan-1-one -PRECURSORMZ: 301.19560072157117 -PRECURSORTYPE: M-H -FORMULA: C17H18O5 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: TURHNAJJDDIVGC-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C=2C=C(OC)C=C(OC)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.86 190 -135.87 1000 -268.01999 70 -271 50 -283.07001 90 - -NAME: [3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 477.23223266601565 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Tannins -INCHIKEY: LWOXGQKLDYQLMZ-ZZXKWVIFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -162.92 900 -192.91 370 -217.03999 60 -253.07001 70 -295.04001 90 -313.04001 1000 -387.04999 540 - -NAME: [3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 477.23223266601565 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Tannins -INCHIKEY: LWOXGQKLDYQLMZ-ZZXKWVIFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -162.88 390 -168.89 1000 -192.91 100 -307.07001 60 -315.01001 390 -417.07999 770 - -NAME: 2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 423.2253560816988 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: HGHSJJSYVZPIAW-NWMIEQKASA-N -SMILES: O=C1OC=2C=C3OC(C(OC4OC(CO)C(O)C(O)C4O)C3=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -188.97 140 -202.92999 1000 - -NAME: 2-(2-hydroxypropan-2-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 423.2253560816988 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Psoralens -INCHIKEY: HGHSJJSYVZPIAW-NWMIEQKASA-N -SMILES: O=C1OC=2C=C3OC(C(OC4OC(CO)C(O)C(O)C4O)C3=CC2C=C1)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.99001 120 -202.92999 1000 -225.05 280 - -NAME: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid -PRECURSORMZ: 349.1142877487909 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Medium-chain fatty acids -INCHIKEY: QWDCJWDUPSTHHK-SNAWJCMRSA-N -SMILES: O=C(OC(CCC(=O)O)CCCCC1=C(C(=O)CC1)CC=CCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -305.25 570 - -NAME: 4-acetyloxy-8-(3-oxo-2-pent-2-enylcyclopenten-1-yl)octanoic acid -PRECURSORMZ: 349.1142877487909 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Medium-chain fatty acids -INCHIKEY: QWDCJWDUPSTHHK-SNAWJCMRSA-N -SMILES: O=C(OC(CCC(=O)O)CCCCC1=C(C(=O)CC1)CC=CCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -168.73 50 -245.91 100 -247.75999 1000 -305.25 50 - -NAME: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 265.1678454589844 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: WVFNARDJAJTRAI-ZRGNYTFBSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -203.05 1000 - -NAME: (4aR,5S)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 265.1678454589844 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: WVFNARDJAJTRAI-ZRGNYTFBSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -221.06 1000 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.2406883239746 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.20999 1000 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.2406883239746 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.20999 1000 - -NAME: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 375.27642517089845 -PRECURSORTYPE: M-H -FORMULA: C22H32O5 -Ontology: Diterpenoids -INCHIKEY: KLGPVOFVVYHEGO-VBIQWIQDSA-N -SMILES: O=CC1=CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)O)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -269.19 390 -283.19 170 -289.19 1000 -313.19 690 - -NAME: (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 375.27642517089845 -PRECURSORTYPE: M-H -FORMULA: C22H32O5 -Ontology: Diterpenoids -INCHIKEY: KLGPVOFVVYHEGO-VBIQWIQDSA-N -SMILES: O=CC1=CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)O)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -253.14999 80 -271.14999 1000 -289.19 590 -313.19 410 -331.26999 90 - -NAME: 2-[(5S,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0?,??.0?,??.0??,??.0??,??.0??,??]octatriaconta-1(38),11(16),12,14,17,19,21,34,36-nonaen-29-yl]acetic acid -PRECURSORMZ: 953.2872037020596 -PRECURSORTYPE: M-H -FORMULA: C41H30O27 -Ontology: Hydrolyzable tannins -INCHIKEY: HGJXAVROWQLCTP-YSNZXMJVSA-N -SMILES: O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.98999 1000 -615.14001 100 -757.21997 120 -783.20001 170 - -NAME: 2-[(5S,25R,26R,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyloxy)-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.0?,??.0?,??.0??,??.0??,??.0??,??]octatriaconta-1(38),11(16),12,14,17,19,21,34,36-nonaen-29-yl]acetic acid -PRECURSORMZ: 953.2872037020596 -PRECURSORTYPE: M-H -FORMULA: C41H30O27 -Ontology: Hydrolyzable tannins -INCHIKEY: HGJXAVROWQLCTP-YSNZXMJVSA-N -SMILES: O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -231.03999 60 -300 50 -300.98999 1000 -319.01001 80 -419.07999 90 -463.13 510 -481.14001 210 -499.14001 60 -615.14001 100 -783.20001 170 -801.21997 290 - -NAME: 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 549.3219947814941 -PRECURSORTYPE: M-H -FORMULA: C26H30O13 -Ontology: Flavonoid O-glycosides -INCHIKEY: FTVKHUHJWDMWIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -357.20001 80 -417.14001 1000 - -NAME: 2-[4-[3-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 549.3219947814941 -PRECURSORTYPE: M-H -FORMULA: C26H30O13 -Ontology: Flavonoid O-glycosides -INCHIKEY: FTVKHUHJWDMWIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4OC5OCC(O)(CO)C5O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.02 1000 -417.14001 140 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.27160898844403 -PRECURSORTYPE: M-H -FORMULA: C22H30O5 -Ontology: Aromatic monoterpenoids -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -190.96001 500 -219.07001 80 -257.04999 280 -293.23001 50 -303.09 430 -329.19 400 -343.20999 1000 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.27160898844403 -PRECURSORTYPE: M-H -FORMULA: C22H30O5 -Ontology: Aromatic monoterpenoids -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -201.03 400 -213.03 110 -216.98 60 -234.02 350 -245.05 270 -257.04999 220 -275.09 1000 -303.09 140 -329.19 130 -343.20999 320 - -NAME: [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate -PRECURSORMZ: 357.258547828311 -PRECURSORTYPE: M-H -FORMULA: C21H26O5 -Ontology: Linear diarylheptanoids -INCHIKEY: HLPXMGYELYMAQM-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.14001 1000 - -NAME: [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate -PRECURSORMZ: 357.258547828311 -PRECURSORTYPE: M-H -FORMULA: C21H26O5 -Ontology: Linear diarylheptanoids -INCHIKEY: HLPXMGYELYMAQM-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.14001 1000 - -NAME: 6-{[2,22-bis(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1449.966488647461 -PRECURSORTYPE: [M-H]- -FORMULA: C68H106O33 -Ontology: Triterpene saponins -INCHIKEY: OZHHCUMXMKJHSM-MXAYSNPKSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(OC(=O)C)CC54C)C(OC(=O)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -565.58002 80 -1009.65997 290 -1137.69995 350 -1287.80005 1000 - -NAME: 6-{[2,22-bis(acetyloxy)-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[3-({4,5-dihydroxy-6-methyl-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1449.966488647461 -PRECURSORTYPE: [M-H]- -FORMULA: C68H106O33 -Ontology: Triterpene saponins -INCHIKEY: OZHHCUMXMKJHSM-MXAYSNPKSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(OC(=O)C)CC54C)C(OC(=O)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -739.56 160 -973.66998 200 -1009.65997 150 -1138.73999 190 -1164.85999 110 -1269.69995 1000 -1288.79004 770 -1317.77002 590 -1344.81995 500 -1352.90002 110 -1389.80005 90 -1431.66003 100 - -NAME: 8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol -PRECURSORMZ: 297.209755637429 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Aryltetralin lignans -INCHIKEY: ZZNLYJRVCVLQOY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2C3=CC(O)=C(OC)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.07001 1000 - -NAME: 8-(4-hydroxyphenyl)-3-methoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol -PRECURSORMZ: 297.209755637429 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Aryltetralin lignans -INCHIKEY: ZZNLYJRVCVLQOY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2C3=CC(O)=C(OC)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -172 300 -182.88 490 -187.96001 1000 -269.07001 320 - -NAME: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate -PRECURSORMZ: 709.3695693969727 -PRECURSORTYPE: M-H -FORMULA: C33H42O17 -Ontology: Phenolic glycosides -INCHIKEY: LZXXRASHAINSDN-XEHIIEKUSA-N -SMILES: O=C(OC(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -423.25 710 - -NAME: [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate -PRECURSORMZ: 709.3695693969727 -PRECURSORTYPE: M-H -FORMULA: C33H42O17 -Ontology: Phenolic glycosides -INCHIKEY: LZXXRASHAINSDN-XEHIIEKUSA-N -SMILES: O=C(OC(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(OC3OC(CO)C(O)C(O)C3O)(C)C)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.13 1000 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.3866760253906 -PRECURSORTYPE: M-H -FORMULA: C26H34O6 -Ontology: Xanthenes -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -285.10001 250 -311.07999 320 -333.14001 100 -351.14999 1000 -355.12 60 - -NAME: 2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid -PRECURSORMZ: 655.3004760742188 -PRECURSORTYPE: M-H -FORMULA: C30H28N2O15 -Ontology: Pyrimidine nucleosides -INCHIKEY: QPTBIDGWTVNLQQ-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC(=CC=C1O)C(=O)OCC2OC(N3C=CC(O)=NC3=O)C(OC(=O)C)C2OC(=O)C=4C(OC)=CC(O)=CC4C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -533.28998 180 -551.23999 1000 - -NAME: 2-[5-[[4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-3-(4-hydroxy-2-methoxy-6-methylbenzoyl)oxyoxolan-2-yl]methoxycarbonyl]-2-hydroxyphenoxy]prop-2-enoic acid -PRECURSORMZ: 655.3004760742188 -PRECURSORTYPE: M-H -FORMULA: C30H28N2O15 -Ontology: Pyrimidine nucleosides -INCHIKEY: QPTBIDGWTVNLQQ-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC(=CC=C1O)C(=O)OCC2OC(N3C=CC(O)=NC3=O)C(OC(=O)C)C2OC(=O)C=4C(OC)=CC(O)=CC4C)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -299.06 110 -482.17001 90 -525.21997 170 -533.19 350 -542.15997 150 -577.12 1000 -611.22998 460 - -NAME: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 654.5161277369449 -PRECURSORTYPE: M-H -FORMULA: C35H53N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: RPJBXUNEXVNBIF-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCCC12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -358.22 730 -372.29999 570 -425.37 50 -429.34 340 -486.34 210 -552.46002 200 -556.47998 160 -564.42999 1000 -611.48999 50 - -NAME: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 654.5161277369449 -PRECURSORTYPE: M-H -FORMULA: C35H53N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: RPJBXUNEXVNBIF-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCCC12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -244.2 250 -356.29001 410 -356.29999 60 -371.34 60 -402.23001 1000 -425.37 130 -434.35999 340 -486.34 500 -546.52002 520 -556.47998 390 -564.52002 810 -611.48999 130 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.624263218471 -PRECURSORTYPE: M-H -FORMULA: C36H55N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -242.16 70 -372.23999 1000 -425.31 120 -444.32001 540 -482.38 110 -560.54999 50 -584.41998 180 -640.54999 70 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.624263218471 -PRECURSORTYPE: M-H -FORMULA: C36H55N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -256.07001 220 -313.13 120 -366.28 90 -370.20999 320 -448.29001 130 -498.35001 60 -560.45001 240 -578.45001 880 -584.41998 100 -596.51001 1000 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.3792385525173 -PRECURSORTYPE: M-H -FORMULA: C42H42O20 -Ontology: Coumarin glycosides -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -447.10001 340 -541.15997 800 -609.21997 1000 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.3792385525173 -PRECURSORTYPE: M-H -FORMULA: C42H42O20 -Ontology: Coumarin glycosides -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -228.98 210 -353.04999 110 -415.10999 80 -447.10001 330 -541.15997 430 -703.25 1000 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.2896161760602 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -295.04001 1000 -337.07001 160 -415.13 490 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.2896161760602 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -164.89 60 -174.87 280 -192.89 190 -271 140 -295.04001 1000 -325.07001 180 -343.10001 630 -397.20999 60 -415.13 320 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2673617276278 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.19 60 -317.22 1000 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2673617276278 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -257.13 80 -289.17999 120 -315.23001 110 -335.19 1000 - -NAME: 10-[(6-carboxy-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosane-20-carboxylic acid -PRECURSORMZ: 1133.764580078125 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O25 -Ontology: Triterpene saponins -INCHIKEY: YUEGUTWXPBCZPT-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C(=O)O)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -485.38 120 -569.45001 920 -625.46002 120 -745.51001 200 -789.58002 110 -953.58002 1000 - -NAME: 10-[(6-carboxy-4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-5-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosane-20-carboxylic acid -PRECURSORMZ: 1133.764580078125 -PRECURSORTYPE: [M-H]- -FORMULA: C54H86O25 -Ontology: Triterpene saponins -INCHIKEY: YUEGUTWXPBCZPT-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C(=O)O)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -469.35999 320 -485.38 120 -487.41 690 -555.54999 120 -569.40997 670 -581.41998 380 -625.46002 120 -745.51001 200 -789.58002 110 -953.58002 1000 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.3027763366699 -PRECURSORTYPE: M-H -FORMULA: C26H30O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -243.07001 370 -351.14999 1000 -379.23001 230 -427.26999 860 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.3027763366699 -PRECURSORTYPE: M-H -FORMULA: C26H30O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -311.13 190 -327.10999 1000 -351.23001 80 -427.26999 90 - -NAME: (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0?,?]nonadeca-3,12,16(19)-triene-7,17-dione -PRECURSORMZ: 327.2064566263338 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Diterpene lactones -INCHIKEY: KTYZKXFERQUCPX-SPUCVAIDSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.89 1000 -230.92 80 -265.19 230 - -NAME: (3E,12E)-3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.0?,?]nonadeca-3,12,16(19)-triene-7,17-dione -PRECURSORMZ: 327.2064566263338 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Diterpene lactones -INCHIKEY: KTYZKXFERQUCPX-SPUCVAIDSA-N -SMILES: O=C1OC2C=C1CCC=C(C)CCC3C(=C)C(=O)OC3C=C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.89 1000 -230.92 80 -265.20999 180 - -NAME: (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 343.03274602475375 -PRECURSORTYPE: M-H -FORMULA: C19H20O6 -Ontology: Tetralins -INCHIKEY: PKPHZFVECLENRP-QDWLCUAPSA-N -SMILES: O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -246.78 1000 - -NAME: (3S,6R,6aS,7S)-6,6a,7,8-tetrahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 343.03274602475375 -PRECURSORTYPE: M-H -FORMULA: C19H20O6 -Ontology: Tetralins -INCHIKEY: PKPHZFVECLENRP-QDWLCUAPSA-N -SMILES: O=C1C2=C(CC(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -246.78 1000 -307.07001 430 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.275629679362 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: Pyranochromenes -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -257.04999 210 -315.14999 300 -359.22 300 -362.17001 1000 - -NAME: 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 427.1922073364258 -PRECURSORTYPE: M-H -FORMULA: C22H20O9 -Ontology: 4-prenylated xanthones -INCHIKEY: DTAYYQSEJFBYEB-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -323.06 1000 - -NAME: 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 427.1922073364258 -PRECURSORTYPE: M-H -FORMULA: C22H20O9 -Ontology: 4-prenylated xanthones -INCHIKEY: DTAYYQSEJFBYEB-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC=C(C2OC=3C=C4OC5OC=CC5(O)C4=C(O)C13)C(O)CC(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -251.00999 60 -279.01001 60 -307.04001 1000 -323.01999 990 - -NAME: 3-hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 893.7087972005208 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O16 -Ontology: Triterpene saponins -INCHIKEY: LXAMCLNOVGHDMD-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C=CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -355.29999 150 -437.39001 1000 -439.39999 540 -729.65002 140 -831.54999 290 - -NAME: 3-hydroxy-6-[(9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl)oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 893.7087972005208 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O16 -Ontology: Triterpene saponins -INCHIKEY: LXAMCLNOVGHDMD-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C=CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -421.34 110 -439.41 230 -597.46997 190 -875.58002 1000 - -NAME: (4aR)-5-hydroxy-6-methoxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid -PRECURSORMZ: 345.2306474958147 -PRECURSORTYPE: M-H -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: QQNSARJGBPMQDI-MZVUKIKXSA-N -SMILES: O=C(O)C12C=3C(O)=C(OC)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -286.19 1000 - -NAME: (1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylic acid -PRECURSORMZ: 277.070411233341 -PRECURSORTYPE: M-H -FORMULA: C14H14O6 -Ontology: Terpene lactones -INCHIKEY: GRJLGDWPUYQSHL-LOJYNRMOSA-N -SMILES: O=C(O)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -160.97 750 -186.95 1000 - -NAME: (1S,4S,8R,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylic acid -PRECURSORMZ: 277.070411233341 -PRECURSORTYPE: M-H -FORMULA: C14H14O6 -Ontology: Terpene lactones -INCHIKEY: GRJLGDWPUYQSHL-LOJYNRMOSA-N -SMILES: O=C(O)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -145.89 190 -160.96001 1000 -186.95 140 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.1630637428977 -PRECURSORTYPE: M-H -FORMULA: C30H20O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -413.09 1000 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.1630637428977 -PRECURSORTYPE: M-H -FORMULA: C30H20O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -227.03999 310 -357.07999 440 -369.10001 1000 -401.10001 510 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1361.5562952553353 -PRECURSORTYPE: M-H -FORMULA: C61H86O34 -Ontology: Hexacarboxylic acids and derivatives -INCHIKEY: PCMFSBCRKKRDDK-IGIWBUNKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC(CO)C3CC(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)C(C)C3COC(=O)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -711.44 130 -771.33002 340 -813.40997 580 -975.34003 900 -1167.57996 200 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-5-[1-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3-hydroxypropan-2-yl]-2-methylcyclopentyl]methoxy]-2-oxoethyl]-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1361.5562952553353 -PRECURSORTYPE: M-H -FORMULA: C61H86O34 -Ontology: Hexacarboxylic acids and derivatives -INCHIKEY: PCMFSBCRKKRDDK-IGIWBUNKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC(CO)C3CC(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)C(C)C3COC(=O)CC6C(=COC(OC7OC(CO)C(O)C(O)C7O)C6=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -743.37 200 -795.34998 90 -813.38 530 -975.32001 450 -1097.60999 410 -1129.56995 590 -1167.41003 160 -1181.31995 170 -1199.42004 1000 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.2093302408854 -PRECURSORTYPE: M-H -FORMULA: C26H24O14 -Ontology: Phenolic glycosides -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -192.95 160 -269.04001 1000 -389.10001 480 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.2093302408854 -PRECURSORTYPE: M-H -FORMULA: C26H24O14 -Ontology: Phenolic glycosides -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -164.89 120 -166.89 310 -244.98 420 -268.98999 180 -269.04001 1000 -311.07999 130 -389.07999 60 -389.10001 480 - -NAME: (5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 299.26235326131183 -PRECURSORTYPE: M-H -FORMULA: C16H28O5 -Ontology: Oxocins -INCHIKEY: NGMQJZCKXKTQID-CSKARUKUSA-N -SMILES: O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -112.89 70 -138.89999 210 -170.98 140 -183.02 1000 -217.14999 50 -263.10999 250 - -NAME: (5E)-2-heptyl-3,4,7-trihydroxy-2,3,4,7,8,9-hexahydrooxecin-10-one -PRECURSORMZ: 299.26235326131183 -PRECURSORTYPE: M-H -FORMULA: C16H28O5 -Ontology: Oxocins -INCHIKEY: NGMQJZCKXKTQID-CSKARUKUSA-N -SMILES: O=C1OC(CCCCCCC)C(O)C(O)C=CC(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -100.85 50 -122.89 70 -281.14001 1000 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.2929729593211 -PRECURSORTYPE: M-H -FORMULA: C26H30N2O8 -Ontology: Beta carbolines -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -237.10001 170 -307.20001 200 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one -PRECURSORMZ: 349.29068711224727 -PRECURSORTYPE: M-H -FORMULA: C21H34O4 -Ontology: Gingerols -INCHIKEY: AIULWNKTYPZYAN-GOSISDBHSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.92999 150 -192.96001 1000 - -NAME: (5R)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one -PRECURSORMZ: 349.29068711224727 -PRECURSORTYPE: M-H -FORMULA: C21H34O4 -Ontology: Gingerols -INCHIKEY: AIULWNKTYPZYAN-GOSISDBHSA-N -SMILES: O=C(CCC1=CC=C(O)C(OC)=C1)CC(O)CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.92 630 -192.96001 1000 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.0913619995117 -PRECURSORTYPE: M-H -FORMULA: C25H30ClNO6 -Ontology: Azaphilones -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.10999 200 -310.12 1000 -324.13 900 -346.10001 890 - -NAME: 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one -PRECURSORMZ: 349.1148121317879 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Diterpene lactones -INCHIKEY: KHQNSSJNIXVKMK-QSCDNJGLSA-N -SMILES: O=C1OCC=C1C(O)CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -185 60 -245.71001 1000 -287.14001 50 - -NAME: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one -PRECURSORMZ: 333.2753942153033 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Diterpene lactones -INCHIKEY: GVRNTWSGBWPJGS-YVKFZJNCSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -205.06 90 -253.09 130 -259.20999 80 -289.14001 430 -303.14001 1000 - -NAME: 4-[2-[(1R,4aS,5R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one -PRECURSORMZ: 333.2753942153033 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Diterpene lactones -INCHIKEY: GVRNTWSGBWPJGS-YVKFZJNCSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -217.14999 70 -246.89999 80 -261.17999 350 -269.12 240 -301.14999 130 -303.14001 1000 - -NAME: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0?,?.0?,??.0??,??]nonadeca-5(10),13,15,17-tetraene-9,12-dione -PRECURSORMZ: 341.1873583112444 -PRECURSORTYPE: M-H -FORMULA: C19H18O6 -Ontology: Tetralins -INCHIKEY: KALVKBCVJGXOKE-UHFFFAOYSA-N -SMILES: O=C1C2=C(CC(C)C1)C3OC3C4(O)C(O)C=5C(O)=CC=CC5C(=O)C24 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -182.89999 860 -267.04001 1000 -313.16 890 - -NAME: 1,17,19-trihydroxy-7-methyl-3-oxapentacyclo[9.8.0.0?,?.0?,??.0??,??]nonadeca-5(10),13,15,17-tetraene-9,12-dione -PRECURSORMZ: 341.1873583112444 -PRECURSORTYPE: M-H -FORMULA: C19H18O6 -Ontology: Tetralins -INCHIKEY: KALVKBCVJGXOKE-UHFFFAOYSA-N -SMILES: O=C1C2=C(CC(C)C1)C3OC3C4(O)C(O)C=5C(O)=CC=CC5C(=O)C24 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -277.10999 140 -279.04999 140 -295.07001 1000 -313.16 80 - -NAME: 9-methoxycarbonyldec-9-enoic acid -PRECURSORMZ: 227.13117844717843 -PRECURSORTYPE: M-H -FORMULA: C12H20O4 -Ontology: Medium-chain fatty acids -INCHIKEY: ZUNJWEGRDSXKIO-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.88 1000 - -NAME: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.04998016357422 -PRECURSORTYPE: M-H -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -195 1000 - -NAME: 4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.04998016357422 -PRECURSORTYPE: M-H -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -150.94 530 -151.92999 1000 -178.94 840 - -NAME: (2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 557.2560791015625 -PRECURSORTYPE: M-H -FORMULA: C30H22O11 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: AFDANKUHSLVEBJ-MBOHLOIDSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -403.13 1000 - -NAME: (2S,3S)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 557.2560791015625 -PRECURSORTYPE: M-H -FORMULA: C30H22O11 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: AFDANKUHSLVEBJ-MBOHLOIDSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -268.98999 250 -294.98999 80 -387.13 150 -403.13 160 -403.14001 1000 - -NAME: 2-[(5S,8R,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1?,?.0??,??]henicosa-1(20),16,18-trien-11-yl]acetic acid -PRECURSORMZ: 955.2982686360677 -PRECURSORTYPE: M-H -FORMULA: C41H32O27 -Ontology: Hydrolyzable tannins -INCHIKEY: YGVHOSGNOYKRIH-UKTHYFLESA-N -SMILES: O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -319 130 -465.13 220 -607.23999 190 -617.15997 1000 -767.21002 670 -910.29999 80 -927.21002 200 - -NAME: 2-[(5S,8R,11S,12S,13S,21R)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis(3,4,5-trihydroxybenzoyloxy)-7-[(3,4,5-trihydroxybenzoyloxy)methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1?,?.0??,??]henicosa-1(20),16,18-trien-11-yl]acetic acid -PRECURSORMZ: 955.2982686360677 -PRECURSORTYPE: M-H -FORMULA: C41H32O27 -Ontology: Hydrolyzable tannins -INCHIKEY: YGVHOSGNOYKRIH-UKTHYFLESA-N -SMILES: O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -275.04001 120 -318.98001 180 -465.06 50 -615.09998 150 -615.16998 370 -741.20001 270 -760.13 90 -785.19 560 -803.19 1000 -855.15997 200 -867.26001 380 -910.29999 60 -927.21002 160 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.20807961856616 -PRECURSORTYPE: M-H -FORMULA: C25H26O4 -Ontology: Isoflavones -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.09 1000 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.20807961856616 -PRECURSORTYPE: M-H -FORMULA: C25H26O4 -Ontology: Isoflavones -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -265 1000 -278 110 -301.04001 80 -319.09 90 - -NAME: Angeloylgomisin H -PRECURSORMZ: 499.23016876870014 -PRECURSORTYPE: M-H -FORMULA: C28H36O8 -Ontology: Hydrolyzable tannins -INCHIKEY: ZSAUXCVJDYCLRS-XSIRQHFTSA-N -SMILES: O=C(OC1=C(OC)C(OC)=CC2=C1C3=C(OC)C(OC)=C(OC)C=C3CC(O)(C)C(C)C2)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -384.17001 130 -419.20001 220 -441.14999 980 -467.14001 1000 - -NAME: Angeloylgomisin H -PRECURSORMZ: 499.23016876870014 -PRECURSORTYPE: M-H -FORMULA: C28H36O8 -Ontology: Hydrolyzable tannins -INCHIKEY: ZSAUXCVJDYCLRS-XSIRQHFTSA-N -SMILES: O=C(OC1=C(OC)C(OC)=CC2=C1C3=C(OC)C(OC)=C(OC)C=C3CC(O)(C)C(C)C2)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -417.10999 180 -426.20001 140 -437.10999 140 -441.14999 260 -453.23999 270 -484.12 1000 - -NAME: (E)-1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 375.1537292480469 -PRECURSORTYPE: M-H -FORMULA: C23H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: IVKGLRZLTNXWKF-VAWYXSNFSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.54001 1000 - -NAME: (E)-1-[2,4-dihydroxy-3-[(2-hydroxyphenyl)methyl]-6-methoxyphenyl]-3-phenylprop-2-en-1-one -PRECURSORMZ: 375.1537292480469 -PRECURSORTYPE: M-H -FORMULA: C23H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: IVKGLRZLTNXWKF-VAWYXSNFSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(C2O)CC=3C=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -225.98 60 -254 210 -269.07001 1000 - -NAME: (3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 359.0782165527344 -PRECURSORTYPE: M-H -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: NFQFDMJGZPLWGI-ADWAJRLUSA-N -SMILES: O=C1C2=C(CC(C)C1)C(O)C(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -166.99001 340 -174.92 480 -279.03 80 -293 1000 -305.01999 730 - -NAME: (3R,6aR,7S,12aS)-5,6,6a,7,8-pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 359.0782165527344 -PRECURSORTYPE: M-H -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: NFQFDMJGZPLWGI-ADWAJRLUSA-N -SMILES: O=C1C2=C(CC(C)C1)C(O)C(O)C3(O)C(O)C=4C(O)=CC=CC4C(=O)C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -175.03999 70 -262.98001 400 -279.09 410 -289.97 860 -295.01999 410 -297.10001 130 -323 1000 - -NAME: 4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid -PRECURSORMZ: 281.1652687072754 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Sesquiterpenoids -INCHIKEY: ISHXRANDGDVGJS-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -219.14 310 -253.16 170 - -NAME: 4-(2,7-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid -PRECURSORMZ: 281.1652687072754 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Sesquiterpenoids -INCHIKEY: ISHXRANDGDVGJS-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(C(O)=C1)C(O)(C)CCCC(C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -93.02 60 -136.92 1000 -219.14 60 - -NAME: (3aR,5aR,9bR)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one -PRECURSORMZ: 247.1697258582482 -PRECURSORTYPE: M-H -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XMPDAVDYIOMTLX-BPLDGKMQSA-N -SMILES: O=C1OC2C3=C(C)CCCC3(C)CCC2(O)C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -169.00999 1000 -201.06 740 - -NAME: (3aR,5aR,9bR)-3a-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one -PRECURSORMZ: 247.1697258582482 -PRECURSORTYPE: M-H -FORMULA: C15H20O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XMPDAVDYIOMTLX-BPLDGKMQSA-N -SMILES: O=C1OC2C3=C(C)CCCC3(C)CCC2(O)C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -169 310 -175.03999 280 -185.05 1000 -201.06 180 - -NAME: (1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 347.2789752666767 -PRECURSORTYPE: M-H -FORMULA: C21H32O4 -Ontology: Diterpenoids -INCHIKEY: AKIRMBMADXTLAC-BMXXHOQXSA-N -SMILES: O=C(OC)C=C(C)CCC1C(=C)CCC2C(C(=O)O)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.16 1000 - -NAME: (1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 347.2789752666767 -PRECURSORTYPE: M-H -FORMULA: C21H32O4 -Ontology: Diterpenoids -INCHIKEY: AKIRMBMADXTLAC-BMXXHOQXSA-N -SMILES: O=C(OC)C=C(C)CCC1C(=C)CCC2C(C(=O)O)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001550; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.14999 1000 - -NAME: [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 349.133544139373 -PRECURSORTYPE: M-H -FORMULA: C19H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: RJHSXEZOOUJAQE-ZSOIEALJSA-N -SMILES: O=C(OC1CC(CO)CCCC(=CC2OC(=O)C(=C)C21)CO)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -305.20001 260 - -NAME: [(10Z)-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 349.133544139373 -PRECURSORTYPE: M-H -FORMULA: C19H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: RJHSXEZOOUJAQE-ZSOIEALJSA-N -SMILES: O=C(OC1CC(CO)CCCC(=CC2OC(=O)C(=C)C21)CO)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -170.88 60 -195.05 200 -245.11 180 -250.89 440 -261.13 260 -305.10999 150 - -NAME: 6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 327.16456095377606 -PRECURSORTYPE: M-H -FORMULA: C19H20O5 -Ontology: Tetralins -INCHIKEY: CRULJZWXPCYLAC-UHFFFAOYSA-N -SMILES: O=C1C2=C(CCC3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -263.16 1000 - -NAME: 6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 327.16456095377606 -PRECURSORTYPE: M-H -FORMULA: C19H20O5 -Ontology: Tetralins -INCHIKEY: CRULJZWXPCYLAC-UHFFFAOYSA-N -SMILES: O=C1C2=C(CCC3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -223.96001 80 -273.06 200 -279.14001 60 -281.04999 1000 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 665.3100179036459 -PRECURSORTYPE: M-H -FORMULA: C36H58O11 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: DQBXBQIOPVLJEV-SLTMLOGKSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -279.20999 1000 - -NAME: (2E,4E)-12-[(10E,12E)-13-carboxy-3-hydroxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 665.3100179036459 -PRECURSORTYPE: M-H -FORMULA: C36H58O11 -Ontology: 3-(3-hydroxyalkanoyloxy)alkanoic acids -INCHIKEY: DQBXBQIOPVLJEV-SLTMLOGKSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)OC(CCCCC(C)CC(=CC(=CC(=O)O)C)C)C(C(=O)O)CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -279.13 100 -341.19 1000 - -NAME: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 407.2939383766868 -PRECURSORTYPE: M-H -FORMULA: C23H36O6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: BOZILQFLQYBIIY-PJXHJHJJSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -287.12 1000 - -NAME: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 407.2939383766868 -PRECURSORTYPE: M-H -FORMULA: C23H36O6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: BOZILQFLQYBIIY-PJXHJHJJSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -287.12 1000 - -NAME: [4a-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-5-yl] 4-hydroxybenzoate -PRECURSORMZ: 481.15770427997296 -PRECURSORTYPE: M-H -FORMULA: C22H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: RUMMZUFGTMKLMC-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(CO)C2C(OC=CC12O)OC3OC(CO)C(O)C(O)C3O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.97 130 -209.03999 90 -257.06 120 -257.10999 190 - -NAME: (6E,10Z,14E)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid -PRECURSORMZ: 329.19190877278646 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Cembranolides -INCHIKEY: SORYERHBQFTRIK-AMVXUGKJSA-N -SMILES: O=C(O)C1=CCCC(=CC2OC(=O)C(=C)C2CCC(=CCC1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -241.21001 1000 - -NAME: (6E,10Z,14E)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid -PRECURSORMZ: 329.19190877278646 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Cembranolides -INCHIKEY: SORYERHBQFTRIK-AMVXUGKJSA-N -SMILES: O=C(O)C1=CCCC(=CC2OC(=O)C(=C)C2CCC(=CCC1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.12 810 -284.62 1000 - -NAME: 4-benzoyl-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0?,?.0??,??]tetradeca-2,4,6-triene-3,5-diol -PRECURSORMZ: 363.19361368815106 -PRECURSORTYPE: M-H -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: BQIVXBUAUNSLAJ-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C4C(C3=C2O)C5(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001595; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -267.04999 1000 - -NAME: 4-benzoyl-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0?,?.0??,??]tetradeca-2,4,6-triene-3,5-diol -PRECURSORMZ: 363.19361368815106 -PRECURSORTYPE: M-H -FORMULA: C23H24O4 -Ontology: Benzophenones -INCHIKEY: BQIVXBUAUNSLAJ-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C4C(C3=C2O)C5(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -188.94 310 -254.05 60 -267.03 1000 - -NAME: (2Z,6E,10Z)-12-acetyloxy-10-(acetyloxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 419.1734184852013 -PRECURSORTYPE: M-H -FORMULA: C24H36O6 -Ontology: Acyclic diterpenoids -INCHIKEY: HIKQPXPTFKUOGM-POVULIOGSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCOC(=O)C)COC(=O)C)C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299.10001 1000 - -NAME: (2Z,6E,10Z)-12-acetyloxy-10-(acetyloxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 419.1734184852013 -PRECURSORTYPE: M-H -FORMULA: C24H36O6 -Ontology: Acyclic diterpenoids -INCHIKEY: HIKQPXPTFKUOGM-POVULIOGSA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCOC(=O)C)COC(=O)C)C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.22 1000 -358.14999 290 - -NAME: 5-[1,2,4a-trimethyl-5-(propanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.29416073069854 -PRECURSORTYPE: M-H -FORMULA: C23H38O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: CWUFYVAGTYUTRR-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -287.12 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate -PRECURSORMZ: 373.23712158203125 -PRECURSORTYPE: M-H -FORMULA: C21H26O6 -Ontology: Linear diarylheptanoids -INCHIKEY: UWNADLMLMRTPFL-UHFFFAOYSA-N -SMILES: O=C(OC(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -257.09 160 -285.10999 920 -295.09 1000 - -NAME: (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 494.9653875732422 -PRECURSORTYPE: M-H -FORMULA: C22H24O13 -Ontology: Macrolides and analogues -INCHIKEY: CALDIMUKIDAVEP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=C(O)C(O)=C(OC)C(O)=C2C(=O)OC(C)C(O)C3=CC(O)=C(OC)C(O)=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.03 310 -451.16 160 - -NAME: (1R,3R,6R,8S,10R,13S,16S,17R)-8-tert-butyl-6,17-dihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 494.9653875732422 -PRECURSORTYPE: M-H -FORMULA: C22H24O13 -Ontology: Macrolides and analogues -INCHIKEY: CALDIMUKIDAVEP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=C(O)C(O)=C(OC)C(O)=C2C(=O)OC(C)C(O)C3=CC(O)=C(OC)C(O)=C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -272.94 1000 - -NAME: (Z)-5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid -PRECURSORMZ: 335.26453621156753 -PRECURSORTYPE: M-H -FORMULA: C20H32O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: LRLROPFPFABQRF-CBYQQGIISA-N -SMILES: O=C(O)C=C(CO)CCC1(C)C(C)CCC2(C(=CCCC21)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -189.07001 730 -271.20999 1000 - -NAME: (Z)-5-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid -PRECURSORMZ: 335.26453621156753 -PRECURSORTYPE: M-H -FORMULA: C20H32O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: LRLROPFPFABQRF-CBYQQGIISA-N -SMILES: O=C(O)C=C(CO)CCC1(C)C(C)CCC2(C(=CCCC21)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.10001 610 -273.16 1000 - -NAME: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 269.04114624023435 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2-benzopyrans -INCHIKEY: DEFIJGJJJKEYGS-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.79 60 -112.76 140 -188.78999 80 -225 1000 -239.03999 70 - -NAME: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 269.04114624023435 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2-benzopyrans -INCHIKEY: DEFIJGJJJKEYGS-CQSZACIVSA-N -SMILES: O=C1OC(C2=CC=C(OC)C=C2)CC=3C=CC=C(O)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -96.79 60 -112.76 140 -188.78999 80 -207.95 240 -225 1000 -239.03999 70 - -NAME: (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0454240278764 -PRECURSORTYPE: M-H -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-SPGJFGJESA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -195.00999 1000 - -NAME: (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0454240278764 -PRECURSORTYPE: M-H -FORMULA: C11H12O6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: ZLLQQKITWRWKTD-SPGJFGJESA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.91 650 -195.00999 1000 - -NAME: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one -PRECURSORMZ: 237.13001708984376 -PRECURSORTYPE: M-H -FORMULA: C13H18O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GRQAKVFPDMDUIF-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.12 230 -207.07001 1000 - -NAME: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one -PRECURSORMZ: 237.13001708984376 -PRECURSORTYPE: M-H -FORMULA: C13H18O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GRQAKVFPDMDUIF-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -136.92999 100 -207 1000 - -NAME: (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one -PRECURSORMZ: 233.0257787289827 -PRECURSORTYPE: M-H -FORMULA: C13H14O4 -Ontology: Chromones -INCHIKEY: BCRRDBKZXSRMHL-SSDOTTSWSA-N -SMILES: O=C1C2=C(OC)C=C3OCCC3=C2OC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -217.95 1000 - -NAME: (2R)-5-methoxy-2-methyl-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one -PRECURSORMZ: 233.0257787289827 -PRECURSORTYPE: M-H -FORMULA: C13H14O4 -Ontology: Chromones -INCHIKEY: BCRRDBKZXSRMHL-SSDOTTSWSA-N -SMILES: O=C1C2=C(OC)C=C3OCCC3=C2OC(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.77 130 -138.87 70 -217.95 1000 - -NAME: (4aS,5R,6S,8aS)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 347.2619726007635 -PRECURSORTYPE: M-H -FORMULA: C21H32O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: CCDSRPQULZAXRF-RHXAROHWSA-N -SMILES: O=C(O)C1=CCCC2C1(C)CCC(C)C2(C)CCC(=CC(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.14999 1000 -303.17999 240 - -NAME: (4aS,5R,6S,8aS)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 347.2619726007635 -PRECURSORTYPE: M-H -FORMULA: C21H32O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: CCDSRPQULZAXRF-RHXAROHWSA-N -SMILES: O=C(O)C1=CCCC2C1(C)CCC(C)C2(C)CCC(=CC(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.13 240 -303.17999 1000 - -NAME: (E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 377.27203063964845 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: OEWYXUOBTOXNMX-VBIQWIQDSA-N -SMILES: O=C(O)C=C(COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.17 1000 - -NAME: (E)-5-[(1S,4aR,8aR)-2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid -PRECURSORMZ: 377.27203063964845 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: OEWYXUOBTOXNMX-VBIQWIQDSA-N -SMILES: O=C(O)C=C(COC(=O)C)CCC1C(=CCC2C(C)(C)CCCC12C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -273.16 730 -291.16 140 -317.14999 1000 - -NAME: 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid -PRECURSORMZ: 197.03513619559152 -PRECURSORTYPE: M-H -FORMULA: C10H14O4 -Ontology: Medium-chain fatty acids -INCHIKEY: CGUVFWCRUYAIOJ-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1C)CCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.92999 1000 - -NAME: 5-(4-methyl-5-oxo-2H-furan-3-yl)pentanoic acid -PRECURSORMZ: 197.03513619559152 -PRECURSORTYPE: M-H -FORMULA: C10H14O4 -Ontology: Medium-chain fatty acids -INCHIKEY: CGUVFWCRUYAIOJ-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1C)CCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.8 130 -134.92999 1000 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate -PRECURSORMZ: 433.2054046630859 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Saccharolipids -INCHIKEY: KQIQKULTIAJZKL-VHFDLOJPSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3(O)C=CC(=O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.87 1000 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)prop-2-enoate -PRECURSORMZ: 433.2054046630859 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Saccharolipids -INCHIKEY: KQIQKULTIAJZKL-VHFDLOJPSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3(O)C=CC(=O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -108.8 1000 -122.84 230 -140.92 170 -152.92999 100 -178.89 650 -262.88 220 - -NAME: (E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one -PRECURSORMZ: 295.19246758355035 -PRECURSORTYPE: M-H -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: IHZRLGRBBLFVBQ-JXMROGBWSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -163 90 -233.2 50 -277.16 520 - -NAME: (E)-1,7-bis(4-hydroxyphenyl)hept-1-en-3-one -PRECURSORMZ: 295.19246758355035 -PRECURSORTYPE: M-H -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: IHZRLGRBBLFVBQ-JXMROGBWSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.2 50 -277.16 520 - -NAME: 4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole -PRECURSORMZ: 339.27219645182294 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O4 -Ontology: Stilbenes -INCHIKEY: UOUFYEQUUCSLPP-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C2OCOC12)CCC3=CC=C(OCC=C(C)C)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.92 100 -162.97 800 -169.88 1000 -269.98999 360 -284.14001 200 - -NAME: 4-methoxy-6-[2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]-1,3-benzodioxole -PRECURSORMZ: 339.27219645182294 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O4 -Ontology: Stilbenes -INCHIKEY: UOUFYEQUUCSLPP-UHFFFAOYSA-N -SMILES: O(C=1C=C(C=C2OCOC12)CCC3=CC=C(OCC=C(C)C)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -162.97 280 -169.88 330 -196.92 730 -243.75999 80 -269.98999 120 -284.14001 70 -325.98001 60 -339.20001 1000 - -NAME: (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid -PRECURSORMZ: 327.2301940917969 -PRECURSORTYPE: M-H -FORMULA: C18H32O5 -Ontology: Lineolic acids and derivatives -INCHIKEY: MKYUCBXUUSZMQB-MKZMYESJSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -155.02 70 -165.03999 90 -171 500 -211.07001 1000 -227.08 70 - -NAME: (10E,15Z)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid -PRECURSORMZ: 327.2301940917969 -PRECURSORTYPE: M-H -FORMULA: C18H32O5 -Ontology: Lineolic acids and derivatives -INCHIKEY: MKYUCBXUUSZMQB-MKZMYESJSA-N -SMILES: O=C(O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -124.91 160 -165.03999 270 -167.05 80 -183.02 690 -209 450 -211.00999 1000 -227.08 200 -273.12 360 -289.14001 50 - -NAME: 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one -PRECURSORMZ: 321.1619280646829 -PRECURSORTYPE: M-H -FORMULA: C17H22O6 -Ontology: p-Xylenols -INCHIKEY: BYGXUUOADNRIED-UHFFFAOYSA-N -SMILES: O=C1C(=C(OC2=CC(=CC(O)=C2C)C)C(O)C(OC)(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.86 250 -136.88 1000 -256 90 - -NAME: 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one -PRECURSORMZ: 321.1619280646829 -PRECURSORTYPE: M-H -FORMULA: C17H22O6 -Ontology: p-Xylenols -INCHIKEY: BYGXUUOADNRIED-UHFFFAOYSA-N -SMILES: O=C1C(=C(OC2=CC(=CC(O)=C2C)C)C(O)C(OC)(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -106.84 110 -136.88 1000 -175.89999 90 -256 150 - -NAME: methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.18138376871747 -PRECURSORTYPE: M-H -FORMULA: C19H24O8 -Ontology: o-Hydroxybenzoic acid esters -INCHIKEY: BXZJZDQDHHZIIB-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(O)C(=C(OC2=C(C(=O)C(O)C(OC)(C)C2O)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -211.98 210 -225 270 -237.98 120 -243.02 1000 -285.06 940 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 785.5171897194602 -PRECURSORTYPE: M-H -FORMULA: C42H58N8O7 -Ontology: Hybrid peptides -INCHIKEY: JYHXDMQYXCMDPF-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)CC(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -442.29001 100 -489.32999 190 -528.31 800 -601.34998 1000 -612.37 130 -632.41998 170 -655.76001 140 -740.42999 50 -741.44 990 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 785.5171897194602 -PRECURSORTYPE: M-H -FORMULA: C42H58N8O7 -Ontology: Hybrid peptides -INCHIKEY: JYHXDMQYXCMDPF-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)CC(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -241.02 140 -328.17001 50 -358.14999 90 -440.22 60 -457.26001 300 -460.29999 220 -472.25 120 -489.26999 270 -528.31 650 -600.34003 190 -612.40997 200 -632.41998 140 -655.76001 110 -767.42999 1000 - -NAME: 6,8-dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 349.2291917067308 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: YLEKEQNOOIMZQM-UHFFFAOYSA-N -SMILES: O=C1OC(CC=2C=C(O)C=C(O)C12)CCCCCCCCCC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -305.16 1000 - -NAME: 6,8-dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydroisochromen-1-one -PRECURSORMZ: 349.2291917067308 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: YLEKEQNOOIMZQM-UHFFFAOYSA-N -SMILES: O=C1OC(CC=2C=C(O)C=C(O)C12)CCCCCCCCCC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -245.2 200 -250.78999 1000 -261.17999 330 -303.16 780 - -NAME: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.13768122746393 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: XLGNZQXMDVSKOV-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2(O)C1=CCC3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -203.03999 1000 - -NAME: 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.13768122746393 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: XLGNZQXMDVSKOV-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2(O)C1=CCC3C(C)(C)CCCC32C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -168.97 410 -203.03999 1000 - -NAME: methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate -PRECURSORMZ: 297.17763964335126 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O6 -Ontology: Enoate esters -INCHIKEY: FLZGWKBABNBFOA-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)CC2(C)C(O)CCC(=O)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -232.98 310 - -NAME: methyl 2-(1,3,5-trihydroxy-4a-methyl-8-oxo-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoate -PRECURSORMZ: 297.17763964335126 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O6 -Ontology: Enoate esters -INCHIKEY: FLZGWKBABNBFOA-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)CC2(C)C(O)CCC(=O)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -232.98 310 - -NAME: 2-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 417.21881713867185 -PRECURSORTYPE: M-H -FORMULA: C22H26O8 -Ontology: Alkyl-phenylketones -INCHIKEY: XRWVZSPWRNDJNS-UHFFFAOYSA-N -SMILES: O=C1C(C(=O)C)=C(O)C(C(O)=C1CC=2C(O)=C(C(O)=C(C2O)C)C(=O)CCC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -194.97 1000 - -NAME: 2-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 417.21881713867185 -PRECURSORTYPE: M-H -FORMULA: C22H26O8 -Ontology: Alkyl-phenylketones -INCHIKEY: XRWVZSPWRNDJNS-UHFFFAOYSA-N -SMILES: O=C1C(C(=O)C)=C(O)C(C(O)=C1CC=2C(O)=C(C(O)=C(C2O)C)C(=O)CCC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.97 200 -194.97 1000 - -NAME: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 517.1385672433036 -PRECURSORTYPE: M-H -FORMULA: C21H26O15 -Ontology: Coumarin glycosides -INCHIKEY: YRVGYJMSCQFOCA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(=C(O)C2C=C1)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -Comment: DB#=VF-NPL-LTQ001699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -397.03 1000 - -NAME: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 517.1385672433036 -PRECURSORTYPE: M-H -FORMULA: C21H26O15 -Ontology: Coumarin glycosides -INCHIKEY: YRVGYJMSCQFOCA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(=C(O)C2C=C1)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -Comment: DB#=VF-NPL-LTQ001700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -188.89 60 -191.89 230 -205.92 920 -233.92 1000 -262.98001 60 -353.04999 80 -469.01999 70 -481.01999 110 - -NAME: 2,4-diacetylphloroglucinol -PRECURSORMZ: 209.09173366001673 -PRECURSORTYPE: M-H -FORMULA: C10H10O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PIFFQYJYNWXNGE-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.03 110 -191.03999 1000 - -NAME: 2,4-diacetylphloroglucinol -PRECURSORMZ: 209.09173366001673 -PRECURSORTYPE: M-H -FORMULA: C10H10O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PIFFQYJYNWXNGE-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -193 1000 - -NAME: Phomalone -PRECURSORMZ: 253.150541305542 -PRECURSORTYPE: M-H -FORMULA: C13H18O5 -Ontology: Alkyl-phenylketones -INCHIKEY: PTBQWWHUOMDVFS-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.03 1000 -217.09 80 - -NAME: N-acetyltyramine -PRECURSORMZ: 178.15000166982975 -PRECURSORTYPE: M-H -FORMULA: C10H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: ATDWJOOPFDQZNK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN=C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.09 220 - -NAME: N-acetyltyramine -PRECURSORMZ: 178.15000166982975 -PRECURSORTYPE: M-H -FORMULA: C10H13NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: ATDWJOOPFDQZNK-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN=C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.09 220 - -NAME: arctigenin -PRECURSORMZ: 371.2051258087158 -PRECURSORTYPE: M-H -FORMULA: C21H24O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: NQWVSMVXKMHKTF-JKSUJKDBSA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.13 70 -235.09 160 -295.10999 1000 -343.19 70 - -NAME: arctigenin -PRECURSORMZ: 371.2051258087158 -PRECURSORTYPE: M-H -FORMULA: C21H24O6 -Ontology: Dibenzylbutyrolactone lignans -INCHIKEY: NQWVSMVXKMHKTF-JKSUJKDBSA-N -SMILES: O=C1OCC(CC2=CC=C(OC)C(OC)=C2)C1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -147.03999 160 -209.03999 300 -235.09 110 -295.10999 730 -312.10999 1000 -343.19 50 - -NAME: hydroquinidine -PRECURSORMZ: 325.25812798577385 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-WZBLMQSHSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.88 1000 -261.13 120 - -NAME: hydroquinidine -PRECURSORMZ: 325.25812798577385 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-WZBLMQSHSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -196.92999 1000 -261.13 180 - -NAME: isoimperatorin -PRECURSORMZ: 269.1876667983659 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: IGWDEVSBEKYORK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -214.05 110 -225.17 150 - -NAME: isoimperatorin -PRECURSORMZ: 269.1876667983659 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: IGWDEVSBEKYORK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC=CC3=C(OCC=C(C)C)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -214.05 110 -225.17 150 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.24941476186115 -PRECURSORTYPE: M-H -FORMULA: C16H24O6 -Ontology: Terpene glycosides -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.09 280 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.24941476186115 -PRECURSORTYPE: M-H -FORMULA: C16H24O6 -Ontology: Terpene glycosides -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.09 280 - -NAME: danthron -PRECURSORMZ: 239.03541499546597 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -210.95 1000 - -NAME: danthron -PRECURSORMZ: 239.03541499546597 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -210.95 1000 - -NAME: epicatechin gallate -PRECURSORMZ: 441.1408233642578 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -259.01001 1000 -287.01001 770 - -NAME: epicatechin gallate -PRECURSORMZ: 441.1408233642578 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -202.96001 120 -289.03 1000 - -NAME: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.27380898015963 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: ZPLVEUIOSKJIDT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2C(C=C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.22 100 - -NAME: 4-methoxy-9-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.27380898015963 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: ZPLVEUIOSKJIDT-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2C(C=C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.22 100 - -NAME: hydroquinidine -PRECURSORMZ: 325.2358633677165 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.88 1000 -325.26999 180 - -NAME: hydroquinidine -PRECURSORMZ: 325.2358633677165 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-LHHVKLHASA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -183.89999 1000 -244.87 100 -253.08 70 -325.26999 670 - -NAME: picein -PRECURSORMZ: 297.12132284674846 -PRECURSORTYPE: M-H -FORMULA: C14H18O7 -Ontology: Phenolic glycosides -INCHIKEY: GOZCEKPKECLKNO-RKQHYHRCSA-N -SMILES: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -216.92 80 - -NAME: picein -PRECURSORMZ: 297.12132284674846 -PRECURSORTYPE: M-H -FORMULA: C14H18O7 -Ontology: Phenolic glycosides -INCHIKEY: GOZCEKPKECLKNO-RKQHYHRCSA-N -SMILES: O=C(C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -216.92 80 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.23642578125 -PRECURSORTYPE: M-H -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -403.12 540 -573.16998 1000 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.23642578125 -PRECURSORTYPE: M-H -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -277.01001 70 -312.98001 230 -403.04999 520 -423.04001 80 -449.12 80 -465.09 1000 -573.12 70 -573.15997 690 - -NAME: butyrolactone i -PRECURSORMZ: 423.10572539782913 -PRECURSORTYPE: M-H -FORMULA: C24H24O7 -Ontology: Fatty acid esters -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -249.03999 330 - -NAME: butyrolactone i -PRECURSORMZ: 423.10572539782913 -PRECURSORTYPE: M-H -FORMULA: C24H24O7 -Ontology: Fatty acid esters -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001780; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -308.01999 60 -364.12 1000 - -NAME: sulochrin -PRECURSORMZ: 331.1172440140336 -PRECURSORTYPE: M-H -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: YJRLSCDUYLRBIZ-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -212.02 570 -271 280 - -NAME: angoletin -PRECURSORMZ: 299.20549926757815 -PRECURSORTYPE: M-H -FORMULA: C18H20O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: HBRYKWADRULLHU-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -166.98 310 -267.07001 1000 - -NAME: rubiadin -PRECURSORMZ: 253.05960083007812 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: IRZTUXPRIUZXMP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -208.95 1000 - -NAME: rubiadin -PRECURSORMZ: 253.05960083007812 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Hydroxyanthraquinones -INCHIKEY: IRZTUXPRIUZXMP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=C(O)C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -208.95 350 -224.96001 1000 - -NAME: osajin -PRECURSORMZ: 403.2602844238281 -PRECURSORTYPE: M-H -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -241.13 50 -253.10001 80 -267 1000 -309.13 190 -347.13 290 -348.10001 610 -385.16 530 - -NAME: osajin -PRECURSORMZ: 403.2602844238281 -PRECURSORTYPE: M-H -FORMULA: C25H24O5 -Ontology: 6-prenylated isoflavanones -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001790; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -239.09 100 -255.09 610 -309.13 320 -316.17001 120 -334.14999 370 -345.14001 80 -348.10001 1000 -385.16 870 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.09832255045575 -PRECURSORTYPE: M-H -FORMULA: C15H14O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -195.09 1000 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.09832255045575 -PRECURSORTYPE: M-H -FORMULA: C15H14O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.84 560 -184.98 1000 -197.96001 430 - -NAME: deferrioxamine E -PRECURSORMZ: 599.4548698874081 -PRECURSORTYPE: M-H -FORMULA: C27H48N6O9 -Ontology: Macrolactams -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.06 1000 - -NAME: deferrioxamine E -PRECURSORMZ: 599.4548698874081 -PRECURSORTYPE: M-H -FORMULA: C27H48N6O9 -Ontology: Macrolactams -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -180.96001 130 -399.20001 1000 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.2327067057292 -PRECURSORTYPE: M-H -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -160.99001 50 -176.97 90 -193.03999 60 -310.16 50 -369.10999 270 -395.19 80 -397.07999 1000 -409.17001 760 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.2327067057292 -PRECURSORTYPE: M-H -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -160.97 60 -191.92999 470 -203.00999 60 -353.06 290 -379.10999 160 -382.14999 70 -394.12 130 -409.17001 450 -412.13 1000 - -NAME: fucosyltransferase V -PRECURSORMZ: 431.25714789496527 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Hydroxyanthraquinones -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04001 1000 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1484680175781 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -193.10001 210 -195.11 870 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1484680175781 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -193.10001 180 -201.13 70 -219.03 1000 - -NAME: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.09954247107873 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.16 80 -219.03999 1000 - -NAME: 1,5,9-trihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.09954247107873 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Terpene lactones -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -209.14999 80 -219.03999 1000 - -NAME: (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.1128595525568 -PRECURSORTYPE: M-H -FORMULA: C19H20O10 -Ontology: Phenolic glycosides -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -286.45001 1000 - -NAME: (1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.1128595525568 -PRECURSORTYPE: M-H -FORMULA: C19H20O10 -Ontology: Phenolic glycosides -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -116.96 150 -164.92 260 -166.96001 1000 -222.96001 90 -259.01001 160 - -NAME: 5,6,7-Trimethoxycoumarin -PRECURSORMZ: 234.9813951764788 -PRECURSORTYPE: M-H -FORMULA: C12H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: FOBNRKTURPWTQX-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -79.97 110 -124.93 190 -141.85001 1000 -217.07001 80 - -NAME: 5,6,7-Trimethoxycoumarin -PRECURSORMZ: 234.9813951764788 -PRECURSORTYPE: M-H -FORMULA: C12H12O5 -Ontology: Coumarins and derivatives -INCHIKEY: FOBNRKTURPWTQX-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=C(OC)C(OC)=C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.97 100 -124.93 190 -141.85001 1000 -154.95 120 -217.07001 80 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.13275451660155 -PRECURSORTYPE: M-H -FORMULA: C16H16O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.89999 1000 -243.03999 130 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.13275451660155 -PRECURSORTYPE: M-H -FORMULA: C16H16O4 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -123.87 60 -209.98 1000 - -NAME: gmelinol -PRECURSORMZ: 401.07676455849094 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Furanoid lignans -INCHIKEY: MEIWPHMJWJAVIY-UHFFFAOYSA-N -SMILES: OC12COC(C3=CC=C(OC)C(OC)=C3)C2COC1C4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 220.9583214 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -193.07001 380 -194.05 710 -321.01999 320 -337.04999 450 -369.20999 90 - -NAME: gmelinol -PRECURSORMZ: 401.07676455849094 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O7 -Ontology: Furanoid lignans -INCHIKEY: MEIWPHMJWJAVIY-UHFFFAOYSA-N -SMILES: OC12COC(C3=CC=C(OC)C(OC)=C3)C2COC1C4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 220.9583214 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.08 70 -151.05 60 -178.96001 1000 -179.06 600 -321.01999 250 -369.20999 70 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.02113382439865 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -102.97 1000 -173.85001 60 -177.96001 60 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.02113382439865 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -92.93 80 -96.97 90 -110.97 130 -124.94 60 -171.99001 60 -173.85001 140 -192.82001 1000 - -NAME: isoferulic acid -PRECURSORMZ: 192.98076714409723 -PRECURSORTYPE: M-H -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: QURCVMIEKCOAJU-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.88 1000 - -NAME: 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 319.2323252360026 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: RNWHJFUXZQBBLK-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -259.23001 860 - -NAME: 5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 319.2323252360026 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: RNWHJFUXZQBBLK-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.09 120 -189.13 320 -273.26001 200 - -NAME: aloesin -PRECURSORMZ: 393.1690864562988 -PRECURSORTYPE: M-H -FORMULA: C19H22O9 -Ontology: Phenolic glycosides -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.04999 1000 - -NAME: aloesin -PRECURSORMZ: 393.1690864562988 -PRECURSORTYPE: M-H -FORMULA: C19H22O9 -Ontology: Phenolic glycosides -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -230.98 1000 -261.03 70 - -NAME: inermin -PRECURSORMZ: 283.23519709660457 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Pterocarpans -INCHIKEY: HUKSJTUUSUGIDC-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.08 90 -253.08 90 - -NAME: inermin -PRECURSORMZ: 283.23519709660457 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Pterocarpans -INCHIKEY: HUKSJTUUSUGIDC-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.05 60 -211.09 520 -237.07001 320 -253.08 90 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.2396443684896 -PRECURSORTYPE: M-H -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -192.94 450 -271.04001 1000 -297.07001 140 -423.07999 980 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.2396443684896 -PRECURSORTYPE: M-H -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -221.02 100 -270.97 90 -295.04001 50 -313 330 -465.04999 1000 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.177681758486 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: Pterocarpans -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -158.94 250 -172.96001 240 -185 100 -197.97 790 -251.10001 150 -265.20001 430 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.177681758486 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: Pterocarpans -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -156.83 110 -183.03 280 -198.08 460 -218.89999 280 -225.07001 350 -245.86 120 -247.72 320 -253.08 340 -265.19 90 -265.20001 130 -267.97 1000 - -NAME: pomiferin -PRECURSORMZ: 419.27812811668883 -PRECURSORTYPE: M-H -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -255.11 80 -305.14999 70 -309.16 100 -323.91 50 -347.20001 90 -361.20001 110 -375.17001 350 -391.17999 1000 - -NAME: pomiferin -PRECURSORMZ: 419.27812811668883 -PRECURSORTYPE: M-H -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -241.06 390 -281.17001 80 -285.16 70 -305.14999 130 -309.16 180 -323.91 100 -331.20999 60 -333.19 100 -339.07999 60 -346.17999 70 -349.17999 150 -361.20001 280 -364.12 1000 -375.17001 630 -389.19 110 -389.22 70 - -NAME: sclareol -PRECURSORMZ: 307.2781879094642 -PRECURSORTYPE: M-H -FORMULA: C20H36O2 -Ontology: Diterpenoids -INCHIKEY: XVULBTBTFGYVRC-UHFFFAOYSA-N -SMILES: OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -219.2 110 - -NAME: sclareol -PRECURSORMZ: 307.2781879094642 -PRECURSORTYPE: M-H -FORMULA: C20H36O2 -Ontology: Diterpenoids -INCHIKEY: XVULBTBTFGYVRC-UHFFFAOYSA-N -SMILES: OC(C=C)(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -219.2 110 - -NAME: 2,3',4,6-Tetrahydroxybenzophenone -PRECURSORMZ: 245.05330505371094 -PRECURSORTYPE: M-H -FORMULA: C13H10O5 -Ontology: Benzophenones -INCHIKEY: QWRYPHZJTWQLFX-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=C(O)C1)C=2C(O)=CC(O)=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.98 80 -150.91 1000 -182.97 170 - -NAME: 2,3',4,6-Tetrahydroxybenzophenone -PRECURSORMZ: 245.05330505371094 -PRECURSORTYPE: M-H -FORMULA: C13H10O5 -Ontology: Benzophenones -INCHIKEY: QWRYPHZJTWQLFX-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=C(O)C1)C=2C(O)=CC(O)=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.98 80 -150.91 1000 -156.98 590 - -NAME: agnuside -PRECURSORMZ: 465.19641739282855 -PRECURSORTYPE: M-H -FORMULA: C22H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: GLACGTLACKLUJX-QNAXTHAFSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -281.07999 500 - -NAME: agnuside -PRECURSORMZ: 465.19641739282855 -PRECURSORTYPE: M-H -FORMULA: C22H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: GLACGTLACKLUJX-QNAXTHAFSA-N -SMILES: O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.10001 180 -281.07999 500 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.2279205322266 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -353.09 1000 -439.14999 80 -455.13 410 -485.14001 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.2279205322266 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -297.01999 150 -325.01999 810 -336.98001 100 -355.07001 70 -365.04999 300 -383.06 1000 -413.04999 440 -455.13 310 -471.09 140 -485.14001 50 - -NAME: geniposidic acid -PRECURSORMZ: 373.1176114169034 -PRECURSORTYPE: M-H -FORMULA: C16H22O10 -Ontology: Iridoid O-glycosides -INCHIKEY: ZJDOESGVOWAULF-OGJQONSISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -166.91 1000 - -NAME: geniposidic acid -PRECURSORMZ: 373.1176114169034 -PRECURSORTYPE: M-H -FORMULA: C16H22O10 -Ontology: Iridoid O-glycosides -INCHIKEY: ZJDOESGVOWAULF-OGJQONSISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.95 1000 - -NAME: resveratrol -PRECURSORMZ: 227.1343291526617 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -157.05 530 -158.99001 580 - -NAME: resveratrol -PRECURSORMZ: 227.1343291526617 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -157.05 530 -158.99001 580 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1433681911892 -PRECURSORTYPE: M-H -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -275.12 1000 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1433681911892 -PRECURSORTYPE: M-H -FORMULA: C17H20O6 -Ontology: Phthalides -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -178.97 500 -179.00999 1000 -269.01001 290 -275.12 920 - -NAME: 5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5,14-dicarboxylic acid -PRECURSORMZ: 333.22445162920883 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: HITLMPHPGUZLGI-UHFFFAOYSA-N -SMILES: O=C(O)C1CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.10999 50 -289.09 1000 - -NAME: 5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5,14-dicarboxylic acid -PRECURSORMZ: 333.22445162920883 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: HITLMPHPGUZLGI-UHFFFAOYSA-N -SMILES: O=C(O)C1CC23CCC4C(C(=O)O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -193.00999 230 -205.00999 330 -219.03999 120 -252.92 150 -257.09 400 -274.16 70 -287.23001 850 - -NAME: 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one -PRECURSORMZ: 259.06075993290654 -PRECURSORTYPE: M-H -FORMULA: C15H16O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZLPLFUBVEZVYDX-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.02 180 -215.07001 230 - -NAME: 6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one -PRECURSORMZ: 259.06075993290654 -PRECURSORTYPE: M-H -FORMULA: C15H16O4 -Ontology: Coumarins and derivatives -INCHIKEY: ZLPLFUBVEZVYDX-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.95 120 -189.02 150 -229.07001 780 - -NAME: asterric acid -PRECURSORMZ: 347.0732065836589 -PRECURSORTYPE: M-H -FORMULA: C17H16O8 -Ontology: Diphenylethers -INCHIKEY: XOKVHFNTYHPEHN-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -261.01999 50 -271.03 1000 - -NAME: asterric acid -PRECURSORMZ: 347.0732065836589 -PRECURSORTYPE: M-H -FORMULA: C17H16O8 -Ontology: Diphenylethers -INCHIKEY: XOKVHFNTYHPEHN-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -228.99001 230 -245.97 80 -270 70 -303.04999 1000 - -NAME: Fallacinol -PRECURSORMZ: 299.09474690755206 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: Anthraquinones -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -256.03 1000 - -NAME: apigenin 6,8-digalactoside -PRECURSORMZ: 593.254628499349 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FIAAVMJLAGNUKW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -437.07001 1000 - -NAME: apigenin 6,8-digalactoside -PRECURSORMZ: 593.254628499349 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FIAAVMJLAGNUKW-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -325.01001 180 -353.01999 1000 -365.01001 70 -383.01999 160 -455.07001 50 - -NAME: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 483.1249771118164 -PRECURSORTYPE: M-H -FORMULA: C20H20O14 -Ontology: Tannins -INCHIKEY: LYGRISUQIZNHGM-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211 80 -271 1000 - -NAME: [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 483.1249771118164 -PRECURSORTYPE: M-H -FORMULA: C20H20O14 -Ontology: Tannins -INCHIKEY: LYGRISUQIZNHGM-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.89 150 -271 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.12650214301215 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Flavonoid C-glycosides -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283 660 -311.01999 1000 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carbaldehyde -PRECURSORMZ: 303.2632493239183 -PRECURSORTYPE: M-H -FORMULA: C20H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: ACXLVKYMISNUFD-UHFFFAOYSA-N -SMILES: O=CC1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -259.07999 470 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carbaldehyde -PRECURSORMZ: 303.2632493239183 -PRECURSORTYPE: M-H -FORMULA: C20H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: ACXLVKYMISNUFD-UHFFFAOYSA-N -SMILES: O=CC1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -259.07999 470 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.2293334960938 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -353.09 440 -473.13 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.2293334960938 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -325.01001 320 -353.07001 680 -383.01001 170 -443.09 1000 -503.07999 80 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol -PRECURSORMZ: 239.1378162090595 -PRECURSORTYPE: M-H -FORMULA: C15H28O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: LKKDASYGWYYFIK-UHFFFAOYSA-N -SMILES: OC(C)(C)C1CCC2(C)CCCC(O)(C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -167.07001 330 -179.05 120 -211.07001 380 - -NAME: 7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol -PRECURSORMZ: 239.1378162090595 -PRECURSORTYPE: M-H -FORMULA: C15H28O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: LKKDASYGWYYFIK-UHFFFAOYSA-N -SMILES: OC(C)(C)C1CCC2(C)CCCC(O)(C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -167.07001 130 -207.03999 100 -221.07001 1000 - -NAME: Scopoletin -PRECURSORMZ: 191.03154893354937 -PRECURSORTYPE: M-H -FORMULA: C10H8O4 -Ontology: 7-hydroxycoumarins -INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.92 1000 - -NAME: Hymecromone -PRECURSORMZ: 175.0333094103583 -PRECURSORTYPE: M-H -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -146.95 1000 - -NAME: Hymecromone -PRECURSORMZ: 175.0333094103583 -PRECURSORTYPE: M-H -FORMULA: C10H8O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -146.95 1000 - -NAME: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.1577185428504 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: GVRIYIMNJGULCZ-ZMKUSUEASA-N -SMILES: O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001971; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.92 1000 -261.10001 90 - -NAME: (E)-3-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.1577185428504 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: GVRIYIMNJGULCZ-ZMKUSUEASA-N -SMILES: O=C(O)C=CC=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001972; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.92 1000 -261.10001 90 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.14341205099356 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: CRVXJSNSTGEXDX-HHMSBIESSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.92 1000 -229.06 150 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.14341205099356 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: CRVXJSNSTGEXDX-HHMSBIESSA-N -SMILES: OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -138 110 -170 230 -196.94 1000 -229.06 920 -264.91 50 -296 130 - -NAME: rescinnamine -PRECURSORMZ: 633.3053533380681 -PRECURSORTYPE: M-H -FORMULA: C35H42N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: SZLZWPPUNLXJEA-QEGASFHISA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C=CC6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -363.20001 120 -603.29999 470 - -NAME: rescinnamine -PRECURSORMZ: 633.3053533380681 -PRECURSORTYPE: M-H -FORMULA: C35H42N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: SZLZWPPUNLXJEA-QEGASFHISA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C=CC6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -363.20001 80 -603.20001 1000 - -NAME: esculetin -PRECURSORMZ: 177.00396911621092 -PRECURSORTYPE: M-H -FORMULA: C9H6O4 -Ontology: 6,7-dihydroxycoumarins -INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -132.92999 1000 - -NAME: esculetin -PRECURSORMZ: 177.00396911621092 -PRECURSORTYPE: M-H -FORMULA: C9H6O4 -Ontology: 6,7-dihydroxycoumarins -INCHIKEY: ILEDWLMCKZNDJK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -132.92999 1000 - -NAME: Irisxanthone -PRECURSORMZ: 435.1184946695964 -PRECURSORTYPE: M-H -FORMULA: C20H20O11 -Ontology: Xanthones -INCHIKEY: MTQVPZUZBBTLNO-HSLVGEKZSA-N -SMILES: O=C1C2=CC=C(O)C(OC)=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.94 180 -286.95999 70 -299.92999 1000 - -NAME: isorhapontin -PRECURSORMZ: 419.11107042100696 -PRECURSORTYPE: M-H -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: KLPUXMNQDCUPNO-DXKBKAGUSA-N -SMILES: OC=1C=C(OC2OC(CO)C(O)C(O)C2O)C=C(C=CC3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -198.94 90 -212.97 110 -223.97 110 -241.98 1000 - -NAME: phellopterin -PRECURSORMZ: 515.0418701171875 -PRECURSORTYPE: M-H -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ001999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.03 720 -335.10999 1000 - -NAME: phellopterin -PRECURSORMZ: 515.0418701171875 -PRECURSORTYPE: M-H -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.96001 1000 -335.10999 480 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1423645019531 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.91 1000 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1423645019531 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.92 190 -154.91 1000 - -NAME: (2Z)-4,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 299.09195600237166 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: Aurone flavonoids -INCHIKEY: WKEOZXMSVNVPCM-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.82 650 -211.98 650 -238.98 730 -255.02 1000 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.1188278198242 -PRECURSORTYPE: M-H -FORMULA: C17H14O7 -Ontology: Aurone flavonoids -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -242.89999 260 -314.07001 1000 - -NAME: 3,4,5-trimethoxycinnamic aldehyde -PRECURSORMZ: 220.9835090637207 -PRECURSORTYPE: M-H -FORMULA: C12H14O4 -Ontology: Cinnamaldehydes -INCHIKEY: XDSHNNRBLSBDAP-SNAWJCMRSA-N -SMILES: O=CC=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -190.84 1000 - -NAME: 3,4,5-trimethoxycinnamic aldehyde -PRECURSORMZ: 220.9835090637207 -PRECURSORTYPE: M-H -FORMULA: C12H14O4 -Ontology: Cinnamaldehydes -INCHIKEY: XDSHNNRBLSBDAP-SNAWJCMRSA-N -SMILES: O=CC=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -190.89 1000 - -NAME: (E)-Resveratroloside -PRECURSORMZ: 405.22360059950086 -PRECURSORTYPE: M-H -FORMULA: C20H22O9 -Ontology: Stilbene glycosides -INCHIKEY: OLCVEOSSVCAFGR-CUYWLFDKSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(O)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -159.02 60 -185.02 80 -200.95 530 -224.96001 1000 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 695.4122503872576 -PRECURSORTYPE: M-H -FORMULA: C32H40O17 -Ontology: Iridoid O-glycosides -INCHIKEY: QIWWLKDHHMGRQL-QJIBEZHESA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -234.97 140 -325.04999 90 -409.22 50 -469.17001 1000 -635.40002 90 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 695.4122503872576 -PRECURSORTYPE: M-H -FORMULA: C32H40O17 -Ontology: Iridoid O-glycosides -INCHIKEY: QIWWLKDHHMGRQL-QJIBEZHESA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -144.98 130 -307.14001 220 -469.17001 1000 -635.40997 90 - -NAME: 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol -PRECURSORMZ: 220.9571292990505 -PRECURSORTYPE: M-H -FORMULA: C15H26O -Ontology: Sesquiterpenoids -INCHIKEY: SGAYOTORECIFCJ-UHFFFAOYSA-N -SMILES: OC1CC2CCC1(C)C2(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -94.88 270 -143.87 110 -172.92 90 - -NAME: 4,7-dimethyl-7-(4-methylpent-3-enyl)bicyclo[2.2.1]heptan-3-ol -PRECURSORMZ: 220.9571292990505 -PRECURSORTYPE: M-H -FORMULA: C15H26O -Ontology: Sesquiterpenoids -INCHIKEY: SGAYOTORECIFCJ-UHFFFAOYSA-N -SMILES: OC1CC2CCC1(C)C2(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -92.87 50 -94.88 170 -143.87 70 -156.86 480 -190.78999 1000 - -NAME: 5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol -PRECURSORMZ: 357.2593973795573 -PRECURSORTYPE: M-H -FORMULA: C20H22O6 -Ontology: Furanoid lignans -INCHIKEY: VRHZMFGDDGFRLP-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -329.17001 860 - -NAME: 5-[6-(3-hydroxy-4-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol -PRECURSORMZ: 357.2593973795573 -PRECURSORTYPE: M-H -FORMULA: C20H22O6 -Ontology: Furanoid lignans -INCHIKEY: VRHZMFGDDGFRLP-UHFFFAOYSA-N -SMILES: OC1=CC(=CC=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -311.10001 340 -313.09 1000 -329.17001 240 - -NAME: dehydroabietic acid -PRECURSORMZ: 299.23600711098203 -PRECURSORTYPE: M-H -FORMULA: C20H28O2 -Ontology: Diterpenoids -INCHIKEY: NFWKVWVWBFBAOV-IPNZSQQUSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.22 120 -255.14999 250 - -NAME: dehydroabietic acid -PRECURSORMZ: 299.23600711098203 -PRECURSORTYPE: M-H -FORMULA: C20H28O2 -Ontology: Diterpenoids -INCHIKEY: NFWKVWVWBFBAOV-IPNZSQQUSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.22 120 -255.14999 250 - -NAME: ginnalin A -PRECURSORMZ: 467.2128677368164 -PRECURSORTYPE: M-H -FORMULA: C20H20O13 -Ontology: Galloyl esters -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -168.92 1000 -298.03 110 - -NAME: ginnalin A -PRECURSORMZ: 467.2128677368164 -PRECURSORTYPE: M-H -FORMULA: C20H20O13 -Ontology: Galloyl esters -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -123.86 160 -168.86 1000 -210.96001 220 -298.03 100 - -NAME: isofraxidin -PRECURSORMZ: 221.0047367640904 -PRECURSORTYPE: M-H -FORMULA: C11H10O5 -Ontology: 7-hydroxycoumarins -INCHIKEY: HOEVRHHMDJKUMZ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.82001 100 -162.86 1000 - -NAME: gamma-mangostin -PRECURSORMZ: 395.2640914916992 -PRECURSORTYPE: M-H -FORMULA: C23H24O6 -Ontology: 8-prenylated xanthones -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.03 1000 -326.09 630 -327.04999 140 - -NAME: gamma-mangostin -PRECURSORMZ: 395.2640914916992 -PRECURSORTYPE: M-H -FORMULA: C23H24O6 -Ontology: 8-prenylated xanthones -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.03 180 -283.01999 1000 -297.04001 100 -326.09 110 - -NAME: licochalcone B -PRECURSORMZ: 285.13990783691406 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: Retrochalcones -INCHIKEY: DRDRYGIIYOPBBZ-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.08 1000 - -NAME: licochalcone B -PRECURSORMZ: 285.13990783691406 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: Retrochalcones -INCHIKEY: DRDRYGIIYOPBBZ-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(O)C(O)=C1OC)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -176.89999 1000 -253.08 840 - -NAME: homoorientin -PRECURSORMZ: 447.2112060546875 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid C-glycosides -INCHIKEY: ODBRNZZJSYPIDI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -327.10001 1000 - -NAME: homoorientin -PRECURSORMZ: 447.2112060546875 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid C-glycosides -INCHIKEY: ODBRNZZJSYPIDI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -285.01999 110 -296.98999 170 -299.01001 410 -327.10001 1000 - -NAME: 3-deoxysappanchalcone -PRECURSORMZ: 269.02447998046875 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Cinnamylphenols -INCHIKEY: PACBGANPVNHGNP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -96.79 540 -144.77 720 -160.89 1000 -204.91 760 -227 340 - -NAME: 3-deoxysappanchalcone -PRECURSORMZ: 269.02447998046875 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Cinnamylphenols -INCHIKEY: PACBGANPVNHGNP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -92.76 180 -144.77 90 -148.92 510 -160.89 120 -204.91 90 -208.96001 1000 - -NAME: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one -PRECURSORMZ: 311.1865997314453 -PRECURSORTYPE: M-H -FORMULA: C19H20O4 -Ontology: Linear pyranocoumarins -INCHIKEY: WYMMNGQSPNWCIK-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -197.03 50 -225.05 60 -251.09 70 -281.06 250 -293.10999 1000 - -NAME: 5-hydroxy-2,2-dimethyl-10-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one -PRECURSORMZ: 311.1865997314453 -PRECURSORTYPE: M-H -FORMULA: C19H20O4 -Ontology: Linear pyranocoumarins -INCHIKEY: WYMMNGQSPNWCIK-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(O)=C3C=CC(OC3=C2C(C=C)(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -197.03 60 -225.05 70 -226.98 120 -237.06 50 -241.03 130 -252.10001 90 -265.01001 90 -267.12 340 -281.04999 180 -283.10001 60 -296.09 1000 - -NAME: fraxin -PRECURSORMZ: 369.133786714994 -PRECURSORTYPE: M-H -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: CRSFLLTWRCYNNX-QBNNUVSCSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -206.96001 1000 - -NAME: [(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.2034200032552 -PRECURSORTYPE: M-H -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: XFLTYUCKJRFDOU-XPMKZLBQSA-N -SMILES: O=C(OC1OC(CO)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -276.95001 280 -295 500 -421.10001 90 -447.12 1000 -465.09 560 -573.08002 200 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.3293965657552 -PRECURSORTYPE: M-H -FORMULA: C24H26O6 -Ontology: 4-prenylated xanthones -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -339.14999 1000 -375.23999 310 -379.20001 70 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.3293965657552 -PRECURSORTYPE: M-H -FORMULA: C24H26O6 -Ontology: 4-prenylated xanthones -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -307 100 -311.06 70 -339.12 190 -351.07999 1000 -375.10001 140 -377.12 290 - -NAME: 3-Genistein-8-C-glucoside -PRECURSORMZ: 431.1790050159801 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Isoflavonoid C-glycosides -INCHIKEY: HIWJJOYYZFELEZ-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -311.04999 1000 - -NAME: ginkgolide B -PRECURSORMZ: 423.1029614900288 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Ginkgolides and bilobalides -INCHIKEY: SQOJOAFXDQDRGF-AIFBQCQPSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -349.10001 1000 - -NAME: ginkgolide B -PRECURSORMZ: 423.1029614900288 -PRECURSORTYPE: M-H -FORMULA: C20H24O10 -Ontology: Ginkgolides and bilobalides -INCHIKEY: SQOJOAFXDQDRGF-AIFBQCQPSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -232.02 170 -261.04999 750 -287.04001 170 -331.01999 60 -349.07999 1000 - -NAME: Rotenone -PRECURSORMZ: 393.24657389322914 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -174.97 760 -336.14001 630 -360.17999 220 -377.19 680 - -NAME: Rotenone -PRECURSORMZ: 393.24657389322914 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -321.16 50 -351.17999 60 -363.10001 1000 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.3258797781808 -PRECURSORTYPE: M-H -FORMULA: C26H30O5 -Ontology: 3'-prenylated flavanones -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.87 1000 -335.20001 80 -362.28 120 -405.20999 370 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.3258797781808 -PRECURSORTYPE: M-H -FORMULA: C26H30O5 -Ontology: 3'-prenylated flavanones -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.88 250 -293.07999 60 -321.10001 140 -363.13 1000 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.2286911010742 -PRECURSORTYPE: M-H -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299.06 1000 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.2286911010742 -PRECURSORTYPE: M-H -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -172.92999 1000 -299.06 160 -335.10999 520 - -NAME: 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione -PRECURSORMZ: 319.1104997907366 -PRECURSORTYPE: M-H -FORMULA: C15H9ClO6 -Ontology: Hydroxyanthraquinones -INCHIKEY: GPTPSPAFUZTDEG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -227.06 1000 -282.53 920 -291.97 470 - -NAME: 2-chloro-1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione -PRECURSORMZ: 319.1104997907366 -PRECURSORTYPE: M-H -FORMULA: C15H9ClO6 -Ontology: Hydroxyanthraquinones -INCHIKEY: GPTPSPAFUZTDEG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(Cl)C(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -225.94 270 -226.94 100 -255.00999 640 -283.04999 1000 - -NAME: barceloneic acid A -PRECURSORMZ: 319.1221694946289 -PRECURSORTYPE: M-H -FORMULA: C16H16O7 -Ontology: Diphenylethers -INCHIKEY: ULPVIBVOKQAXJB-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -257.03 1000 - -NAME: barceloneic acid A -PRECURSORMZ: 319.1221694946289 -PRECURSORTYPE: M-H -FORMULA: C16H16O7 -Ontology: Diphenylethers -INCHIKEY: ULPVIBVOKQAXJB-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -213.96001 150 -240.99001 150 -257 430 -260.01001 1000 - -NAME: (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracos-15-en-23-one -PRECURSORMZ: 453.3594282283339 -PRECURSORTYPE: M-H -FORMULA: C30H46O3 -Ontology: Triterpenoids -INCHIKEY: UVBLDLGZDSGCSN-MWOWFCOASA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -216.92 210 -373.23999 100 -379.31 150 -405.34 1000 - -NAME: (1S,4S,5R,10S,13S,17S,19S,20R)-10-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracos-15-en-23-one -PRECURSORMZ: 453.3594282283339 -PRECURSORTYPE: M-H -FORMULA: C30H46O3 -Ontology: Triterpenoids -INCHIKEY: UVBLDLGZDSGCSN-MWOWFCOASA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -204.89999 480 -249.10001 290 -337.31 130 -373.23999 100 -379.31 150 -391.32001 550 -405.34 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 389.15752999441963 -PRECURSORTYPE: M-H -FORMULA: C20H22O8 -Ontology: Stilbene glycosides -INCHIKEY: HSTZMXCBWJGKHG-BUFXCDORSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -157.00999 290 -183.03 500 -307.04001 90 -322.89999 150 - -NAME: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 190.97399473190308 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -84.86 1000 -98.86 60 -144.75999 160 - -NAME: (1S,3R,4S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 190.97399473190308 -PRECURSORTYPE: M-H -FORMULA: C7H12O6 -Ontology: Quinic acids and derivatives -INCHIKEY: AAWZDTNXLSGCEK-WYWMIBKRSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -84.86 450 -94.79 1000 -108.87 130 -144.75999 70 - -NAME: 3-O-Feruloylquinic acid -PRECURSORMZ: 367.15709627591644 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KJJWLSQTSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.92 1000 - -NAME: 3-O-Feruloylquinic acid -PRECURSORMZ: 367.15709627591644 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Quinic acids and derivatives -INCHIKEY: RAGZUCNPTLULOL-KJJWLSQTSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -190.94 1000 - -NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.2477070576436 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: LJFYQZQUAULRDF-FDGSXQGBSA-N -SMILES: O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.91 60 -182.89 1000 - -NAME: (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 325.2477070576436 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenolic glycosides -INCHIKEY: LJFYQZQUAULRDF-FDGSXQGBSA-N -SMILES: O=C(O)C=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.91 60 -182.89 1000 - -NAME: (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid -PRECURSORMZ: 559.1481045809659 -PRECURSORTYPE: M-H -FORMULA: C27H28O13 -Ontology: Quinic acids and derivatives -INCHIKEY: BEDSGEULUAVXQH-YGCGHWCOSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC=2C=C(OC)C(O)=C(OC)C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.92 510 -222.98 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.3135660807292 -PRECURSORTYPE: M-H -FORMULA: C30H28O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -144.89999 110 -162.88 80 -307.06 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 461.2695522966056 -PRECURSORTYPE: M-H -FORMULA: C19H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: CDTIMEVVBBGLIF-OVUASUNJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.91 140 -238.97 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate -PRECURSORMZ: 461.2695522966056 -PRECURSORTYPE: M-H -FORMULA: C19H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: CDTIMEVVBBGLIF-OVUASUNJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -136.86 500 -208.92 260 -238.97 630 -281.01999 1000 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.45981216430664 -PRECURSORTYPE: M-H -FORMULA: C30H46O5 -Ontology: Triterpenoids -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -423.37 1000 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol -PRECURSORMZ: 415.2333472115653 -PRECURSORTYPE: M-H -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: UWKRNCNWJVCHGZ-DERWZFJFSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)(CO)C3O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -379.12 110 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol -PRECURSORMZ: 415.2333472115653 -PRECURSORTYPE: M-H -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: UWKRNCNWJVCHGZ-DERWZFJFSA-N -SMILES: OCC1OC(OCCC=2C=CC=CC2)C(OC3OCC(O)(CO)C3O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -379.12 110 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol -PRECURSORMZ: 411.37296705979566 -PRECURSORTYPE: M-H -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: PFIQXUYXVYYERO-ALCCZGGFSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.20001 140 -323.26001 110 -328.23001 70 -349.29001 140 -365.26999 390 -393.28 1000 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol -PRECURSORMZ: 411.37296705979566 -PRECURSORTYPE: M-H -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: PFIQXUYXVYYERO-ALCCZGGFSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -161.02 60 -287.19 400 -301.22 180 -309.29999 90 -325.26001 1000 -326.29999 250 -341.25 100 -351.25 350 -365.26999 270 -393.28 700 - -NAME: carviolin -PRECURSORMZ: 299.09846848707934 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: Hydroxyanthraquinones -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -256.03 1000 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 339.2695520574396 -PRECURSORTYPE: M-H -FORMULA: C17H24O7 -Ontology: Phenolic glycosides -INCHIKEY: TZABDPRGZVHMRW-NQNKBUKLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.96001 530 -242.91 100 -275.28 600 - -NAME: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-hydroxy-2-(3-methylbut-2-enyl)phenoxy]oxane-3,4,5-triol -PRECURSORMZ: 339.2695520574396 -PRECURSORTYPE: M-H -FORMULA: C17H24O7 -Ontology: Phenolic glycosides -INCHIKEY: TZABDPRGZVHMRW-NQNKBUKLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(=C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -169.96001 50 -182.88 1000 -197.02 80 -245.72 470 - -NAME: neoandrographolide -PRECURSORMZ: 479.2858819541691 -PRECURSORTYPE: M-H -FORMULA: C26H40O8 -Ontology: Diterpene glycosides -INCHIKEY: YGCYRQKJYWQXHG-RDNQFMDVSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -317.26999 320 - -NAME: neoandrographolide -PRECURSORMZ: 479.2858819541691 -PRECURSORTYPE: M-H -FORMULA: C26H40O8 -Ontology: Diterpene glycosides -INCHIKEY: YGCYRQKJYWQXHG-RDNQFMDVSA-N -SMILES: O=C1OCC=C1CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)CCCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.20999 50 - -NAME: Gibberellin A4&A7 -PRECURSORMZ: 329.1731292724609 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: SEEGHKWOBVVBTQ-UKJRIFTCSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5C(=C)CC14C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -223.11 1000 -267.04001 90 - -NAME: Gibberellin A4&A7 -PRECURSORMZ: 329.1731292724609 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: C19-gibberellin 6-carboxylic acids -INCHIKEY: SEEGHKWOBVVBTQ-UKJRIFTCSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5C(=C)CC14C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.11 1000 -241.09 50 -267.04001 90 - -NAME: rhein -PRECURSORMZ: 283.0739733886719 -PRECURSORTYPE: M-H -FORMULA: C15H8O6 -Ontology: Anthracenecarboxylic acids -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -228.97 1000 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 411.3544246128627 -PRECURSORTYPE: M-H -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: INRCFVYVWPWZJS-IWQZZHSRSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -161.00999 70 -275.19 190 -323.26999 100 -339.31 70 -349.23999 150 -365.26999 360 -393.25 1000 - -NAME: 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 411.3544246128627 -PRECURSORTYPE: M-H -FORMULA: C26H36O4 -Ontology: Resorcinols -INCHIKEY: INRCFVYVWPWZJS-IWQZZHSRSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.19 150 -311.25 90 -325.23001 1000 -341.28 730 -351.20001 380 -365.26999 340 -383.29001 350 - -NAME: 3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid -PRECURSORMZ: 357.1671600341797 -PRECURSORTYPE: M-H -FORMULA: C16H22O9 -Ontology: Phenolic glycosides -INCHIKEY: LIVNOUBJFOXZOR-YMILTQATSA-N -SMILES: O=C(O)CCC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.99001 110 -176.91 1000 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 757.2454551295231 -PRECURSORTYPE: M-H -FORMULA: C34H46O19 -Ontology: Terpene glycosides -INCHIKEY: MWLKXILGJPSPKZ-LWSBBEHMSA-N -SMILES: O=CC(=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC)C3C(=COC(OC4OC(CO)C(O)C(O)C4O)C3C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -577.29999 160 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[(Z)-3-[(2S,3R,4R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 757.2454551295231 -PRECURSORTYPE: M-H -FORMULA: C34H46O19 -Ontology: Terpene glycosides -INCHIKEY: MWLKXILGJPSPKZ-LWSBBEHMSA-N -SMILES: O=CC(=CCC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC)C3C(=COC(OC4OC(CO)C(O)C(O)C4O)C3C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -493.29001 310 -577.29999 140 -595.15997 1000 - -NAME: [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.2222202845982 -PRECURSORTYPE: M-H -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: YXZYFHXWEOAXLF-UGAZNADUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -617.15997 1000 - -NAME: [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 787.2222202845982 -PRECURSORTYPE: M-H -FORMULA: C34H28O22 -Ontology: Tannins -INCHIKEY: YXZYFHXWEOAXLF-UGAZNADUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1OC(=O)C4=CC(O)=C(O)C(O)=C4)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -297.03 70 -465.09 1000 -483.12 100 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0895062875057 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Stilbenes -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -241.05 560 -255.07001 170 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0895062875057 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Stilbenes -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -188.00999 90 -211.02 600 -229.05 550 -255.07001 170 - -NAME: N-[5-[[4-[4-[acetyl(hydroxy)amino]butylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide -PRECURSORMZ: 545.4635009765625 -PRECURSORTYPE: M-H -FORMULA: C24H46N6O8 -Ontology: N-acyl amines -INCHIKEY: GUZJCKBQAGGXGH-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -180.97 440 -198.99001 1000 - -NAME: N-[5-[[4-[4-[acetyl(hydroxy)amino]butylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-N'-(5-aminopentyl)-N'-hydroxybutanediamide -PRECURSORMZ: 545.4635009765625 -PRECURSORTYPE: M-H -FORMULA: C24H46N6O8 -Ontology: N-acyl amines -INCHIKEY: GUZJCKBQAGGXGH-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -154.98 110 -180.94 60 -198.98 1000 -241.03 200 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 461.2371631969105 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Tannins -INCHIKEY: REBRERQNUHGTMS-PCGJYRBUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -168.87 1000 -252.97 70 -313.03 690 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 461.2371631969105 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Tannins -INCHIKEY: REBRERQNUHGTMS-PCGJYRBUSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -124.86 210 -168.87 1000 -210.92999 340 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 629.2919921875 -PRECURSORTYPE: M-H -FORMULA: C29H26O16 -Ontology: Tannins -INCHIKEY: QDSDUIWGMCGLHI-VTULTLKESA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -465.10999 1000 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 629.2919921875 -PRECURSORTYPE: M-H -FORMULA: C29H26O16 -Ontology: Tannins -INCHIKEY: QDSDUIWGMCGLHI-VTULTLKESA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -168.87 160 -295.03 60 -465.10999 1000 - -NAME: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 431.2469204989347 -PRECURSORTYPE: M-H -FORMULA: C18H24O12 -Ontology: Iridoid O-glycosides -INCHIKEY: DGDWCRWJRNMRKX-DILZHRMZSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -165 340 - -NAME: (1S,4aS,5S,7aS)-7-(acetyloxymethyl)-5-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 431.2469204989347 -PRECURSORTYPE: M-H -FORMULA: C18H24O12 -Ontology: Iridoid O-glycosides -INCHIKEY: DGDWCRWJRNMRKX-DILZHRMZSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CC(O)C13)COC(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -165 340 - -NAME: (E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid -PRECURSORMZ: 317.25669514049184 -PRECURSORTYPE: M-H -FORMULA: C20H30O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: SLMFLTPPPXRYHP-JLHYYAGUSA-N -SMILES: O=C(O)C=C(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -257.22 290 - -NAME: (E)-5-(1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl)-3-methylpent-2-enoic acid -PRECURSORMZ: 317.25669514049184 -PRECURSORTYPE: M-H -FORMULA: C20H30O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: SLMFLTPPPXRYHP-JLHYYAGUSA-N -SMILES: O=C(O)C=C(C)CCC1(C)C(C)CCC2(C(=CC(=O)CC21)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.17001 1000 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.2340017465445 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: CNNXMGXBAZQZDE-HHMSBIESSA-N -SMILES: OC1=CC=C(C=C1)C=CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239.12 70 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoxy]oxane-3,4,5-triol -PRECURSORMZ: 311.2340017465445 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: CNNXMGXBAZQZDE-HHMSBIESSA-N -SMILES: OC1=CC=C(C=C1)C=CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.87 1000 - -NAME: 5-{8(Z),11(Z)-pentadecadienyl}resorcinol -PRECURSORMZ: 315.3175386995883 -PRECURSORTYPE: M-H -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: UFMJCOLGRWKUKO-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.96 110 -216.92 220 - -NAME: 5-{8(Z),11(Z)-pentadecadienyl}resorcinol -PRECURSORMZ: 315.3175386995883 -PRECURSORTYPE: M-H -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: UFMJCOLGRWKUKO-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.96 110 -216.92 220 - -NAME: imperatorin -PRECURSORMZ: 269.1994811133515 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: OLOOJGVNMBJLLR-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -170.95 130 - -NAME: imperatorin -PRECURSORMZ: 269.1994811133515 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Psoralens -INCHIKEY: OLOOJGVNMBJLLR-UHFFFAOYSA-N -SMILES: O=C1OC=2C(C=C1)=CC=3C=COC3C2OCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -170.89 370 -201.07001 90 - -NAME: 8-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 369.17978286743164 -PRECURSORTYPE: M-H -FORMULA: C16H18O10 -Ontology: Coumarin glycosides -INCHIKEY: RVWWDDKOKZXKCJ-ZOLYHUHESA-N -SMILES: O=C1OC=2C(O)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -191.89 1000 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.1732018512228 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Coumarin glycosides -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002288; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -216.98 240 -240.98 1000 -256.97 250 - -NAME: 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5-carboxylic acid -PRECURSORMZ: 469.4378387451172 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: SLWJVQQNDGLXTK-UHFFFAOYSA-N -SMILES: O=CC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -407.42999 240 -425.44 1000 -439.45999 470 - -NAME: 15-formyl-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5-carboxylic acid -PRECURSORMZ: 469.4378387451172 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: SLWJVQQNDGLXTK-UHFFFAOYSA-N -SMILES: O=CC1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -339.34 280 -407.42999 300 -423.44 170 -439.45999 600 - -NAME: 5-(8,11,14-pentadecatrienyl)resorcinol -PRECURSORMZ: 313.2520235501803 -PRECURSORTYPE: M-H -FORMULA: C21H30O2 -Ontology: Resorcinols -INCHIKEY: OOXBEOHCOCMKAC-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -151.05 120 -175.05 250 -207.12 110 -221.13 120 -233.00999 60 -245.2 60 -248.97 430 -267.22 390 -283.17999 430 -297.14001 1000 - -NAME: 5-(8,11,14-pentadecatrienyl)resorcinol -PRECURSORMZ: 313.2520235501803 -PRECURSORTYPE: M-H -FORMULA: C21H30O2 -Ontology: Resorcinols -INCHIKEY: OOXBEOHCOCMKAC-UTOQUPLUSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -151.05 120 -175.05 250 -207.12 110 -221.13 120 -233.00999 60 -245.2 60 -255.09 720 -257.17001 80 -283.17999 430 -297.14001 1000 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 461.2737056187221 -PRECURSORTYPE: M-H -FORMULA: C20H30O12 -Ontology: O-glycosyl compounds -INCHIKEY: DORPKYRPJIIARM-GYAWPQPFSA-N -SMILES: OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.14001 730 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 461.2737056187221 -PRECURSORTYPE: M-H -FORMULA: C20H30O12 -Ontology: O-glycosyl compounds -INCHIKEY: DORPKYRPJIIARM-GYAWPQPFSA-N -SMILES: OC1=CC=C(C=C1O)CCOC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.14001 730 - -NAME: 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 343.2429054661801 -PRECURSORTYPE: M-H -FORMULA: C20H24O5 -Ontology: 7,7'-epoxylignans -INCHIKEY: GMXMKSFJQLFOSO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC(C3=CC=C(O)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -136.86 700 -325.12 1000 - -NAME: 4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol -PRECURSORMZ: 343.2429054661801 -PRECURSORTYPE: M-H -FORMULA: C20H24O5 -Ontology: 7,7'-epoxylignans -INCHIKEY: GMXMKSFJQLFOSO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC(C3=CC=C(O)C(OC)=C3)C(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -136.86 290 -150.89 1000 -176.96001 150 -325.12 420 - -NAME: (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one -PRECURSORMZ: 311.1930883071002 -PRECURSORTYPE: M-H -FORMULA: C19H20O4 -Ontology: Linear diarylheptanoids -INCHIKEY: IWGKJEFGMDTVIL-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.84 110 -182.87 790 -204.97 1000 - -NAME: (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one -PRECURSORMZ: 311.1930883071002 -PRECURSORTYPE: M-H -FORMULA: C19H20O4 -Ontology: Linear diarylheptanoids -INCHIKEY: IWGKJEFGMDTVIL-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.95 50 -204.97 1000 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.16661711662044 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.03 110 -223.07001 240 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.16661711662044 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -120.84 1000 - -NAME: 9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one -PRECURSORMZ: 341.20309846297556 -PRECURSORTYPE: M-H -FORMULA: C21H26O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OOGZWXIAHJKVAH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCCCCCCCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.16 1000 - -NAME: 9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one -PRECURSORMZ: 341.20309846297556 -PRECURSORTYPE: M-H -FORMULA: C21H26O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OOGZWXIAHJKVAH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCCCCCCCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -124.86 720 -269.13 1000 - -NAME: 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid -PRECURSORMZ: 365.15024820963544 -PRECURSORTYPE: M-H -FORMULA: C17H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGTNXGSCHXKQJX-OQAPJDJNSA-N -SMILES: O=C(O)C=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -156.91 170 -194.95 130 -200.98 1000 -226.96001 260 -268.97 70 - -NAME: 1-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylic acid -PRECURSORMZ: 365.15024820963544 -PRECURSORTYPE: M-H -FORMULA: C17H18O9 -Ontology: Phenolic glycosides -INCHIKEY: SGTNXGSCHXKQJX-OQAPJDJNSA-N -SMILES: O=C(O)C=1C=C(OC2OC(CO)C(O)C(O)C2O)C=3C=CC=CC3C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -128.89999 60 -158.94 800 -170.94 1000 -184.92999 640 -200.86 120 -226.96001 640 -268.97 170 - -NAME: 6-Hydroxysumatrol -PRECURSORMZ: 425.1955139160156 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: RMAYNNFCPNGTQW-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -146.92 1000 -366.07999 780 - -NAME: 6-Hydroxysumatrol -PRECURSORMZ: 425.1955139160156 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: RMAYNNFCPNGTQW-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4C(O)OC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.9 110 -190.96001 1000 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.3354085286459 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.07001 1000 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.3354085286459 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -293.01999 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.177269977072 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -207 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.177269977072 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Linear diarylheptanoids -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -146.88 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 419.1431875517874 -PRECURSORTYPE: M-H -FORMULA: C21H24O9 -Ontology: Stilbene glycosides -INCHIKEY: CVPYYBCSHSCXJQ-DXKBKAGUSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -223.95 100 -256.98999 1000 - -NAME: 3-[(Z)-heptadec-10-enyl]benzene-1,2-diol -PRECURSORMZ: 345.3669090270996 -PRECURSORTYPE: M-H -FORMULA: C23H38O2 -Ontology: Catechols -INCHIKEY: FNLMCNKPGGHKQL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -176.97 550 -202.03 100 -205.02 1000 -247.10001 980 -261.13 800 -288.17999 260 -303.20999 430 -344.70001 60 - -NAME: 3-[(Z)-heptadec-10-enyl]benzene-1,2-diol -PRECURSORMZ: 345.3669090270996 -PRECURSORTYPE: M-H -FORMULA: C23H38O2 -Ontology: Catechols -INCHIKEY: FNLMCNKPGGHKQL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -122.87 810 -176.97 550 -202.03 100 -205.02 1000 -261.13 800 -288.17999 260 -303.20999 430 -344.70001 60 - -NAME: (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 283.06035287039623 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Aurone flavonoids -INCHIKEY: HPSPCMSCDNHZJM-CHHVJCJISA-N -SMILES: O=C1C(OC2=CC(O)=CC=C12)=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.92999 160 -211.95 420 -223.96001 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 201.0658450317383 -PRECURSORTYPE: M-H -FORMULA: C10H18O4 -Ontology: Oxolanes -INCHIKEY: IVOODSRSVJPWLY-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -156.45 710 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 201.0658450317383 -PRECURSORTYPE: M-H -FORMULA: C10H18O4 -Ontology: Oxolanes -INCHIKEY: IVOODSRSVJPWLY-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -120.92 670 - -NAME: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 329.2161437988281 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Diterpenoids -INCHIKEY: MXPXAZNVQUWDFH-NSISKUIASA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.95 1000 -215.10001 300 -255.16 170 -283.09 410 - -NAME: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 329.2161437988281 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Diterpenoids -INCHIKEY: MXPXAZNVQUWDFH-NSISKUIASA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(=O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -130.95 170 -156 60 -197.10001 90 -225.13 60 -255.16 70 -267.10001 1000 -283.09 180 - -NAME: bonactin -PRECURSORMZ: 399.28403341359103 -PRECURSORTYPE: M-H -FORMULA: C21H36O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -170.98 1000 -182.96001 920 - -NAME: bonactin -PRECURSORMZ: 399.28403341359103 -PRECURSORTYPE: M-H -FORMULA: C21H36O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -156.94 140 -170.98 1000 -182.96001 400 - -NAME: 1,7-bis(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 297.18281644933364 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Linear diarylheptanoids -INCHIKEY: QUHYUSAHBDACNG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -202.99001 1000 - -NAME: 1,7-bis(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 297.18281644933364 -PRECURSORTYPE: M-H -FORMULA: C19H22O3 -Ontology: Linear diarylheptanoids -INCHIKEY: QUHYUSAHBDACNG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -130.94 60 -202.99001 1000 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.4019897460937 -PRECURSORTYPE: M-H -FORMULA: C26H46N6O9 -Ontology: Macrolactams -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -184.95 1000 -265.07999 340 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.4019897460937 -PRECURSORTYPE: M-H -FORMULA: C26H46N6O9 -Ontology: Macrolactams -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.92 70 -163.02 110 -180.95 230 -180.97 1000 -265.07999 100 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 433.17086375843394 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Phenolic glycosides -INCHIKEY: OONDLKCAZJZRCW-CTPWMPFQSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -132.94 860 -313.10001 330 - -NAME: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 433.17086375843394 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Phenolic glycosides -INCHIKEY: OONDLKCAZJZRCW-CTPWMPFQSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -132.94 870 -149.02 190 -176.94 1000 -203.00999 480 -262.97 640 -313.10001 240 - -NAME: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate -PRECURSORMZ: 305.1556435861895 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: DDHXERAMOVJOAJ-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.07001 120 -245.00999 1000 - -NAME: (9a-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8-yl) acetate -PRECURSORMZ: 305.1556435861895 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: DDHXERAMOVJOAJ-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3C(=C)CCC(OC(=O)C)C3(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.96001 90 -201.00999 180 -219.02 1000 -245.00999 250 - -NAME: 3-[4-methyl-1-(2-methylpropanoyl)-3-oxocyclohexyl]butanoic acid -PRECURSORMZ: 267.13465728759763 -PRECURSORTYPE: M-H -FORMULA: C15H24O4 -Ontology: Menthane monoterpenoids -INCHIKEY: ZIOCYJNRYIRTQD-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)C1(C(=O)C(C)C)CC(=O)C(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002382; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.95 1000 - -NAME: Urushiol II -PRECURSORMZ: 317.3117191090303 -PRECURSORTYPE: M-H -FORMULA: C21H34O2 -Ontology: Catechols -INCHIKEY: GWOCLAPCXDOJRL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.86 1000 -148.92 60 -261.12 60 - -NAME: Urushiol II -PRECURSORMZ: 317.3117191090303 -PRECURSORTYPE: M-H -FORMULA: C21H34O2 -Ontology: Catechols -INCHIKEY: GWOCLAPCXDOJRL-FPLPWBNLSA-N -SMILES: OC1=CC=CC(=C1O)CCCCCCCC=CCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.86 1000 -148.92 50 -261.12 60 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-5-methoxybenzoate -PRECURSORMZ: 331.10194905598956 -PRECURSORTYPE: M-H -FORMULA: C17H16O7 -Ontology: Benzophenones -INCHIKEY: XKIBNYJGNBTYMP-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(OC)=CC(O)=C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.95 710 -255.00999 1000 - -NAME: methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate -PRECURSORMZ: 439.1739335493608 -PRECURSORTYPE: M-H -FORMULA: C24H24O8 -Ontology: Fatty acid esters -INCHIKEY: FWHAYHIGJSFGKO-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC4OC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -340.91 170 -377.20001 980 - -NAME: methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate -PRECURSORMZ: 439.1739335493608 -PRECURSORTYPE: M-H -FORMULA: C24H24O8 -Ontology: Fatty acid esters -INCHIKEY: FWHAYHIGJSFGKO-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC4OC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -235.99001 880 -264.09 280 -307.13 130 -321.04999 890 -362.20001 360 -377.13 1000 -377.20001 390 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.4605235224185 -PRECURSORTYPE: M-H -FORMULA: C27H48N6O8 -Ontology: Macrolactams -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -195.08 250 -237.05 750 -348.29999 250 -401.38 70 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.4605235224185 -PRECURSORTYPE: M-H -FORMULA: C27H48N6O8 -Ontology: Macrolactams -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -195.08 170 -265.06 210 -348.29001 150 -365.19 1000 - -NAME: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid -PRECURSORMZ: 237.12079339278372 -PRECURSORTYPE: M-H -FORMULA: C14H22O3 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: LQZXAHKUYJVAAR-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C)CCCC(C)(C)C2CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.97 70 -193.03999 1000 - -NAME: 3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid -PRECURSORMZ: 237.12079339278372 -PRECURSORTYPE: M-H -FORMULA: C14H22O3 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: LQZXAHKUYJVAAR-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C)CCCC(C)(C)C2CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.93 120 -146.92999 480 -156.77 370 -177.00999 1000 - -NAME: Villosinol -PRECURSORMZ: 425.22636159261066 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: JCJPVNDLAAXNEX-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -174.92999 1000 - -NAME: Villosinol -PRECURSORMZ: 425.22636159261066 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: JCJPVNDLAAXNEX-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -130.88 450 -146.88 1000 -174.92999 160 -381.12 240 - -NAME: oregonin -PRECURSORMZ: 477.3024278120561 -PRECURSORTYPE: M-H -FORMULA: C24H30O10 -Ontology: Linear diarylheptanoids -INCHIKEY: AQRNEKDRSXYJIN-IRFILORWSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.85 1000 -146.89999 510 -326.60999 220 - -NAME: methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate -PRECURSORMZ: 355.0416266123454 -PRECURSORTYPE: M-H -FORMULA: C19H16O7 -Ontology: Fatty acid esters -INCHIKEY: AEKPZNDJHWFONI-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -248.97 840 - -NAME: methyl 4-hydroxy-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-5-oxofuran-2-carboxylate -PRECURSORMZ: 355.0416266123454 -PRECURSORTYPE: M-H -FORMULA: C19H16O7 -Ontology: Fatty acid esters -INCHIKEY: AEKPZNDJHWFONI-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -296.04001 1000 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol -PRECURSORMZ: 221.07558649236506 -PRECURSORTYPE: M-H -FORMULA: C9H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: UOEFDXYUEPHESS-SYHAXYEDSA-N -SMILES: OCC1OC(OC(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -84.83 140 -96.82 180 -100.83 1000 -136.94 70 -142.94 300 -158.86 500 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol -PRECURSORMZ: 221.07558649236506 -PRECURSORTYPE: M-H -FORMULA: C9H18O6 -Ontology: O-glycosyl compounds -INCHIKEY: UOEFDXYUEPHESS-SYHAXYEDSA-N -SMILES: OCC1OC(OC(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -88.88 350 -96.82 740 -136.94 290 -156.85001 370 - -NAME: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 435.2303161621094 -PRECURSORTYPE: M-H -FORMULA: C21H24O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: CSATWRZOLKGPRW-KXIDKYMXSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -315.07001 1000 - -NAME: 1-[2,4-dihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one -PRECURSORMZ: 435.2303161621094 -PRECURSORTYPE: M-H -FORMULA: C21H24O10 -Ontology: 2'-Hydroxy-dihydrochalcones -INCHIKEY: CSATWRZOLKGPRW-KXIDKYMXSA-N -SMILES: O=C(C1=CC=C(O)C(=C1O)C2OC(CO)C(O)C(O)C2O)C(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -162.89 220 -188.99001 60 -190.92999 1000 -220.97 250 -271.03 180 -314.53 80 -387.14999 230 - -NAME: 2-(4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid -PRECURSORMZ: 249.16215226456924 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: IBJRJSQUSVUUDO-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C1CC(O)C2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -184.27 80 -203.03 1000 - -NAME: 2-(4-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)prop-2-enoic acid -PRECURSORMZ: 249.16215226456924 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: IBJRJSQUSVUUDO-UHFFFAOYSA-N -SMILES: O=C(O)C(=C)C1CC(O)C2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.27 80 -184.99001 320 -203.03 1000 - -NAME: (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.0?,?]undecane-2-carboxylic acid -PRECURSORMZ: 233.1740282141644 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: IJGMVUXEZUEDJR-RTWAVKEYSA-N -SMILES: O=C(O)C1CCC2C(=C)C(C)(C)C3CCC12C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -138.97 130 - -NAME: (1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.0?,?]undecane-2-carboxylic acid -PRECURSORMZ: 233.1740282141644 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Sesquiterpenoids -INCHIKEY: IJGMVUXEZUEDJR-RTWAVKEYSA-N -SMILES: O=C(O)C1CCC2C(=C)C(C)(C)C3CCC12C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -138.97 130 -218.03 460 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 317.10621134440106 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Benzophenones -INCHIKEY: GIJDACMRFIMBET-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -192.95 1000 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 317.10621134440106 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Benzophenones -INCHIKEY: GIJDACMRFIMBET-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.95 960 -196.99001 1000 -217.00999 140 -273.07001 120 - -NAME: 2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.166552734375 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: MMLPRYWSGSVRRN-QRJNDHJOSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C)CCCC2(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.07001 1000 -203.08 90 - -NAME: 2-[(3S)-3-hydroxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.166552734375 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: MMLPRYWSGSVRRN-QRJNDHJOSA-N -SMILES: O=C(O)C(=C)C1CC2=C(C)CCCC2(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.05 150 -205.08 1000 - -NAME: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 411.26908726846017 -PRECURSORTYPE: M-H -FORMULA: C20H28O9 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: RMFDCHYDPYVNFA-AKVWERCLSA-N -SMILES: O=C(OC(C)CC(OC1OC(CO)C(O)C(O)C1O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -144.96001 1000 - -NAME: 4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 411.26908726846017 -PRECURSORTYPE: M-H -FORMULA: C20H28O9 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: RMFDCHYDPYVNFA-AKVWERCLSA-N -SMILES: O=C(OC(C)CC(OC1OC(CO)C(O)C(O)C1O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -118.95 400 -144.96001 1000 - -NAME: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.24647998809814 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: BARZJLALPXZLMN-RJGDCVCESA-N -SMILES: O=C(O)CC(C)CCC1=C(C(=O)CC2C1(C)CCCC2(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -259.23001 770 - -NAME: 5-[(8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.24647998809814 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: BARZJLALPXZLMN-RJGDCVCESA-N -SMILES: O=C(O)CC(C)CCC1=C(C(=O)CC2C1(C)CCCC2(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.12 450 -259.14999 1000 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2687276204427 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -161.10001 60 -191.08 70 -199.12 70 -269.13 270 -287.14999 640 -315.17001 1000 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2687276204427 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Diterpenoids -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -199.12 70 -217.09 240 -235.14999 90 -243.10001 160 -244.05 480 -254.11 80 -259.12 80 -271.17001 910 -285.20999 230 -289.14999 660 -303.10999 70 -315.17001 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 461.2812020438058 -PRECURSORTYPE: M-H -FORMULA: C25H34O8 -Ontology: Linear diarylheptanoids -INCHIKEY: MAUAGULXOHJIER-SRJJTFDTSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -281.17999 630 - -NAME: (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1214652225889 -PRECURSORTYPE: M-H -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-QEQKPWIDSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.03 80 -148.98 1000 - -NAME: (Z)-3-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid -PRECURSORMZ: 355.1214652225889 -PRECURSORTYPE: M-H -FORMULA: C16H20O9 -Ontology: Phenolic glycosides -INCHIKEY: FQWZGEBZILOCET-QEQKPWIDSA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C=C1OC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.97 1000 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.1510957660097 -PRECURSORTYPE: M-H -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: DOVSRUBRIYLZCI-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.95 1000 - -NAME: (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.1671895673198 -PRECURSORTYPE: M-H -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LQYPUZKOEZWGBX-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -340.09 70 -341.07999 170 - -NAME: (2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2,4-dimethoxy-6-methylbenzoate -PRECURSORMZ: 421.1671895673198 -PRECURSORTYPE: M-H -FORMULA: C19H22N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LQYPUZKOEZWGBX-BASLNEPJSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(OC)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -341.07999 170 - -NAME: Bavachinin A -PRECURSORMZ: 337.2011235555013 -PRECURSORTYPE: M-H -FORMULA: C21H22O4 -Ontology: 6-prenylated flavanones -INCHIKEY: VOCGSQHKPZSIKB-FQEVSTJZSA-N -SMILES: O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.12 60 -293.10999 1000 - -NAME: Bavachinin A -PRECURSORMZ: 337.2011235555013 -PRECURSORTYPE: M-H -FORMULA: C21H22O4 -Ontology: 6-prenylated flavanones -INCHIKEY: VOCGSQHKPZSIKB-FQEVSTJZSA-N -SMILES: O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.03 1000 -281.10001 270 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.34547246888627 -PRECURSORTYPE: M-H -FORMULA: C25H35NO5 -Ontology: Isoindolones -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.05 480 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.34547246888627 -PRECURSORTYPE: M-H -FORMULA: C25H35NO5 -Ontology: Isoindolones -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -176.03999 60 -190.99001 1000 -221 830 - -NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.17397034843015 -PRECURSORTYPE: M-H -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LOUBNBRAJPSMEC-GYBIIRLBSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -180.95 1000 - -NAME: [(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.17397034843015 -PRECURSORTYPE: M-H -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: LOUBNBRAJPSMEC-GYBIIRLBSA-N -SMILES: O=C(OC1C(O)C(OC1CO)N2C=CC(O)=NC2=O)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -136.97 1000 -137.03999 330 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2475847516741 -PRECURSORTYPE: M-H -FORMULA: C30H34O8 -Ontology: Catechols -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.07999 310 -332.06 1000 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2475847516741 -PRECURSORTYPE: M-H -FORMULA: C30H34O8 -Ontology: Catechols -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -189 80 -202.94 320 -271.79001 270 -289.01001 1000 -299.92001 240 -331.98999 960 -445.17999 60 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.1136169433594 -PRECURSORTYPE: M-H -FORMULA: C17H14O7 -Ontology: Hydroxyanthraquinones -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.04001 1000 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.1136169433594 -PRECURSORTYPE: M-H -FORMULA: C17H14O7 -Ontology: Hydroxyanthraquinones -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -238.97 50 -256.98001 100 -282.97 80 -283.04001 1000 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.31312471277573 -PRECURSORTYPE: M-H -FORMULA: C28H39NO7 -Ontology: Valine and derivatives -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -189.98 60 -219 240 -233.05 1000 -438.25 170 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 297.20527416164595 -PRECURSORTYPE: M-H -FORMULA: C16H26O5 -Ontology: Menthane monoterpenoids -INCHIKEY: BUOADWXGPJXKRM-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -254.12 50 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate -PRECURSORMZ: 297.20527416164595 -PRECURSORTYPE: M-H -FORMULA: C16H26O5 -Ontology: Menthane monoterpenoids -INCHIKEY: BUOADWXGPJXKRM-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -127 90 -181.05 250 -264.92001 700 -269.10999 700 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 607.3651822408041 -PRECURSORTYPE: [M-H]- -FORMULA: C31H44O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JYQIWENZJDPRSV-WHJIMDRXSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.07001 60 -299.17999 830 -461.20999 1000 - -NAME: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide -PRECURSORMZ: 314.2473164434018 -PRECURSORTYPE: M-H -FORMULA: C20H29NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: VVRNYAJXAUQHEN-BNFZFUHLSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -118.97 210 -161.95 800 -194.07001 1000 - -NAME: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide -PRECURSORMZ: 314.2473164434018 -PRECURSORTYPE: M-H -FORMULA: C20H29NO2 -Ontology: 1-hydroxy-2-unsubstituted benzenoids -INCHIKEY: VVRNYAJXAUQHEN-BNFZFUHLSA-N -SMILES: OC(=NCCC1=CC=C(O)C=C1)C=CC=CCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -118.97 210 -134.07001 60 -161.95 800 -194.07001 1000 - -NAME: 6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 603.2923278808594 -PRECURSORTYPE: M-H -FORMULA: C31H40O12 -Ontology: Limonoids -INCHIKEY: GSAWBDXYMSQMRT-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C6(C)C(O)(C7=COC=C7)CC8OC856)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -233.10001 70 -409.25 130 -445.26999 70 -465.22 1000 -517.38 80 - -NAME: 6-(furan-3-yl)-6,8,12,16,21-pentahydroxy-7,15-dimethyl-9-oxo-3,17,19-trioxaheptacyclo[9.9.3.0?,??.0?,?.0?,?.0??,??.0??,??]tricosan-14-yl 2-methylbutanoate -PRECURSORMZ: 603.2923278808594 -PRECURSORTYPE: M-H -FORMULA: C31H40O12 -Ontology: Limonoids -INCHIKEY: GSAWBDXYMSQMRT-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C6(C)C(O)(C7=COC=C7)CC8OC856)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -363.19 80 -409.25 130 -437.28 170 -465.22 1000 -475.28 150 -517.38 80 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.09727841331846 -PRECURSORTYPE: M-H -FORMULA: C20H24O11 -Ontology: Ginkgolides and bilobalides -INCHIKEY: AMOGMTLMADGEOQ-PDZSGAKNSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -303.17999 240 -365.19 340 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.09727841331846 -PRECURSORTYPE: M-H -FORMULA: C20H24O11 -Ontology: Ginkgolides and bilobalides -INCHIKEY: AMOGMTLMADGEOQ-PDZSGAKNSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -230.16 130 -249.17 140 -277.09 1000 -297.12 70 -303.19 150 -325.10001 100 -365.19 100 - -NAME: (1S,4R,7S,8S,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0?,??.0?,?]tetradecane-2,6,13-trione -PRECURSORMZ: 325.193933947333 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: -INCHIKEY: MOLPUWBMSBJXER-YSXCXNLVSA-N -SMILES: O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -163.03999 970 -196.97 1000 -225.00999 120 -239.02 150 -281.14001 60 - -NAME: (1S,4R,7S,8S,11S)-9-tert-butyl-7,9-dihydroxy-3,5,12-trioxatetracyclo[6.6.0.0?,??.0?,?]tetradecane-2,6,13-trione -PRECURSORMZ: 325.193933947333 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: -INCHIKEY: MOLPUWBMSBJXER-YSXCXNLVSA-N -SMILES: O=C1OC2CC(O)(C(C)(C)C)C34C(OC(=O)C3O)OC(=O)C24C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.03999 210 -182.95 1000 - -NAME: 12-(acetyloxy)-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.3587779169497 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LZMUZSFHEIXIJR-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -407.34 290 -443.34 320 -457.35999 770 - -NAME: 12-(acetyloxy)-6-(furan-3-yl)-14-hydroxy-1,7,11,15,15-pentamethyl-5-oxo-3-oxapentacyclo[8.8.0.0?,?.0?,?.0??,??]octadecan-18-yl acetate -PRECURSORMZ: 527.3587779169497 -PRECURSORTYPE: [M-H]- -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LZMUZSFHEIXIJR-UHFFFAOYSA-N -SMILES: O=C(OC1CC(O)C(C)(C)C2CC(OC(=O)C)C3(C)C(CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -379.23999 170 -397.25 110 -407.31 450 -415.17999 50 -425.19 280 -439.37 100 -457.35999 190 -467.26999 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 921.1248700643323 -PRECURSORTYPE: M-H -FORMULA: C43H54O22 -Ontology: Lignan glycosides -INCHIKEY: URBPIXMUXQEKHZ-KCXSLEDMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OC45COC(C6=CC=C(O)C(OC)=C6)C5COC4C7=CC=C(O)C(OC)=C7)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -740.16998 200 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 921.1248700643323 -PRECURSORTYPE: M-H -FORMULA: C43H54O22 -Ontology: Lignan glycosides -INCHIKEY: URBPIXMUXQEKHZ-KCXSLEDMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OC45COC(C6=CC=C(O)C(OC)=C6)C5COC4C7=CC=C(O)C(OC)=C7)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -740.16998 200 - -NAME: 6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 561.2839172363281 -PRECURSORTYPE: M-H -FORMULA: C27H30O13 -Ontology: Flavonoid C-glycosides -INCHIKEY: ZUUPZDSDPDQRJK-VXPJCVMDSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -397.09 1000 - -NAME: 6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 561.2839172363281 -PRECURSORTYPE: M-H -FORMULA: C27H30O13 -Ontology: Flavonoid C-glycosides -INCHIKEY: ZUUPZDSDPDQRJK-VXPJCVMDSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(C)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -293.01001 1000 -323.04001 60 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 282.9771905517578 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Menthane monoterpenoids -INCHIKEY: LBZXZXIGWNHGTB-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -110.95 260 -144.89 520 -154.89 250 -190.89999 520 -198.08 740 -236.89 280 - -NAME: [5-hydroxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylbutanoate -PRECURSORMZ: 282.9771905517578 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Menthane monoterpenoids -INCHIKEY: LBZXZXIGWNHGTB-UHFFFAOYSA-N -SMILES: O=C(OC1C(=O)C(=CC(O)C1C(C)C)CO)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -124.84 150 -156.83 1000 -190.89999 70 -198.08 100 - -NAME: 3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 953.4747227260044 -PRECURSORTYPE: M-H -FORMULA: C48H74O19 -Ontology: Triterpene saponins -INCHIKEY: LSHAJDRFVTXNOB-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC6OC(C)C(O)C(O)C6O)C(O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(=O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -421.38 150 -439.29001 1000 - -NAME: 3a-[3,4-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-5b,8,8,11a-tetramethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 953.4747227260044 -PRECURSORTYPE: M-H -FORMULA: C48H74O19 -Ontology: Triterpene saponins -INCHIKEY: LSHAJDRFVTXNOB-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(OC6OC(C)C(O)C(O)C6O)C(O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(=O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -439.29001 1000 - -NAME: 9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid -PRECURSORMZ: 515.3388208849676 -PRECURSORTYPE: M-H -FORMULA: C30H44O7 -Ontology: Triterpenoids -INCHIKEY: FTGKHGAVFGGOMW-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C(=O)O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -427.38 300 -469.26999 1000 - -NAME: 9-hydroxy-5b,8,11a-trimethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,5a,8-tricarboxylic acid -PRECURSORMZ: 515.3388208849676 -PRECURSORTYPE: M-H -FORMULA: C30H44O7 -Ontology: Triterpenoids -INCHIKEY: FTGKHGAVFGGOMW-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C(=O)O)(C)C5CCC4(C)C3(C(=O)O)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -409.39999 200 -427.39001 150 -469.26999 1000 - -NAME: 2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 313.12172154017856 -PRECURSORTYPE: M-H -FORMULA: C19H22O4 -Ontology: Psoralens -INCHIKEY: AOUZZRQCLQLQIF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=C3C(OC(C3)C(O)(C)C)=C2CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.14 130 -232.98 900 -242.05 820 -248.97 450 -294.60999 400 - -NAME: 2-(2-hydroxypropan-2-yl)-9-(3-methylbut-2-enyl)-2,3-dihydrofuro[3,2-g]chromen-7-one -PRECURSORMZ: 313.12172154017856 -PRECURSORTYPE: M-H -FORMULA: C19H22O4 -Ontology: Psoralens -INCHIKEY: AOUZZRQCLQLQIF-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C=C3C(OC(C3)C(O)(C)C)=C2CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -199.96001 190 -224.05 100 -232.98 120 -240.03 1000 -255.06 570 -294.60999 60 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.18921915690106 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Naphthofurans -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -303.17001 1000 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.18921915690106 -PRECURSORTYPE: M-H -FORMULA: C20H30O5 -Ontology: Naphthofurans -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -243.2 110 -269.01999 120 -273.16 1000 -287.14999 810 -303.17001 380 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.2362060546875 -PRECURSORTYPE: M-H -FORMULA: C22H32O7 -Ontology: Naphthofurans -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -273.23999 110 -347.14999 1000 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.2362060546875 -PRECURSORTYPE: M-H -FORMULA: C22H32O7 -Ontology: Naphthofurans -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.12 80 -273.13 50 -303.17001 1000 -363.17999 780 - -NAME: 3,5-dihydroxydecanoic acid -PRECURSORMZ: 203.12299376267654 -PRECURSORTYPE: M-H -FORMULA: C10H20O4 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: WQZRAWSNEARGPQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -143.03 190 - -NAME: 3,5-dihydroxydecanoic acid -PRECURSORMZ: 203.12299376267654 -PRECURSORTYPE: M-H -FORMULA: C10H20O4 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: WQZRAWSNEARGPQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)CC(O)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -143.03 190 - -NAME: 5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid -PRECURSORMZ: 513.3361358642578 -PRECURSORTYPE: M-H -FORMULA: C28H38N2O7 -Ontology: Glutamine and derivatives -INCHIKEY: VGRPJNIVIGBNNK-UHFFFAOYSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -417.16 1000 - -NAME: 5-amino-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-5-oxopentanoic acid -PRECURSORMZ: 513.3361358642578 -PRECURSORTYPE: M-H -FORMULA: C28H38N2O7 -Ontology: Glutamine and derivatives -INCHIKEY: VGRPJNIVIGBNNK-UHFFFAOYSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1)CCC(=N)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -190.99001 150 -231.07001 80 -245.00999 350 -417.16 120 -424.37 100 -452.28 1000 -468.26999 80 -495.26999 310 - -NAME: 2-decyl-3-hydroxypentanedioic acid -PRECURSORMZ: 287.2040323110727 -PRECURSORTYPE: M-H -FORMULA: C15H28O5 -Ontology: Long-chain fatty acids -INCHIKEY: KOLGVIJQEZBWIQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -199.19 1000 - -NAME: 2-decyl-3-hydroxypentanedioic acid -PRECURSORMZ: 287.2040323110727 -PRECURSORTYPE: M-H -FORMULA: C15H28O5 -Ontology: Long-chain fatty acids -INCHIKEY: KOLGVIJQEZBWIQ-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)C(C(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -199.19 1000 - -NAME: 2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.3315658569336 -PRECURSORTYPE: M-H -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-UIXQMLBBSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -410.26001 160 -452.26999 1000 - -NAME: 2-[(3R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.3315658569336 -PRECURSORTYPE: M-H -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-UIXQMLBBSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -243 70 -410.23001 50 -452.26999 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 593.327886672247 -PRECURSORTYPE: M-H -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JLMGCBFIPZDHLZ-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -460.70001 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol -PRECURSORMZ: 593.327886672247 -PRECURSORTYPE: M-H -FORMULA: C30H42O12 -Ontology: Linear diarylheptanoids -INCHIKEY: JLMGCBFIPZDHLZ-JKHMXVTDSA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -177.02 420 -299.10999 1000 -460.70001 190 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 369.16854400634764 -PRECURSORTYPE: M-H -FORMULA: C21H22O6 -Ontology: 6-prenylated flavanones -INCHIKEY: GWVGVAPNTKLROZ-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -193.09 870 -319.14999 470 -351.19 540 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 369.16854400634764 -PRECURSORTYPE: M-H -FORMULA: C21H22O6 -Ontology: 6-prenylated flavanones -INCHIKEY: GWVGVAPNTKLROZ-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(OC)=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -148.97 320 -150.98 170 -150.99001 550 -174.99001 1000 -193.09 140 -319.14999 80 -351.19 90 - -NAME: 7-methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one -PRECURSORMZ: 293.14640347269557 -PRECURSORTYPE: M-H -FORMULA: C15H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: PCSZTTAMZGNQNB-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.91 100 -261.04001 230 - -NAME: 7-methoxy-6-(1,2,3-trihydroxy-3-methylbutyl)chromen-2-one -PRECURSORMZ: 293.14640347269557 -PRECURSORTYPE: M-H -FORMULA: C15H18O6 -Ontology: Coumarins and derivatives -INCHIKEY: PCSZTTAMZGNQNB-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(O)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -196.94 160 -206.07001 150 -228.92999 660 -248.12 70 -249.10001 170 -265.09 130 -277.01001 270 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol -PRECURSORMZ: 431.1862435970666 -PRECURSORTYPE: M-H -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: WWVATHTYIDDAQF-DERWZFJFSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -289.13 50 - -NAME: (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxane-3,4-diol -PRECURSORMZ: 431.1862435970666 -PRECURSORTYPE: M-H -FORMULA: C19H28O11 -Ontology: O-glycosyl compounds -INCHIKEY: WWVATHTYIDDAQF-DERWZFJFSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2OC3OCC(O)(CO)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -289.13 50 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.2115859985352 -PRECURSORTYPE: M-H -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -337.04999 340 -409.07999 80 -457.10999 1000 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.2115859985352 -PRECURSORTYPE: M-H -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -281.03 380 -321.04999 110 -337.04001 1000 -349.06 220 -409.07999 80 -457.10999 990 - -NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.2640218098958 -PRECURSORTYPE: M-H -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-FFZVSTMVSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -452.26001 1000 - -NAME: (2S)-2-[(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid -PRECURSORMZ: 514.2640218098958 -PRECURSORTYPE: M-H -FORMULA: C28H37NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: QZGOQORSUIQVIR-FFZVSTMVSA-N -SMILES: O=C(O)CCC(C(=O)O)N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -243.08 50 -398.19 50 -452.26001 1000 - -NAME: 2-[5-[2-[2-[5-(2-hydroxypropyl)oxolan-2-yl]propanoyloxy]propyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 385.2673143659319 -PRECURSORTYPE: M-H -FORMULA: C20H34O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: VIHRKOVEWCGJQP-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -94.98 570 -183.02 1000 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.2476059486126 -PRECURSORTYPE: M-H -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: DJDISCKFJXDADJ-COUYJTLKSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OC(CO)C(O)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -121.06 210 - -NAME: [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 361.0789482210889 -PRECURSORTYPE: M-H -FORMULA: C19H22O7 -Ontology: Germacranolides and derivatives -INCHIKEY: HQPSNGXRJBMMAL-JVWKVRNCSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(=C)C)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -250.96001 50 -275.16 90 - -NAME: [(3aS,4S,5S,6E,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate -PRECURSORMZ: 361.0789482210889 -PRECURSORTYPE: M-H -FORMULA: C19H22O7 -Ontology: Germacranolides and derivatives -INCHIKEY: HQPSNGXRJBMMAL-JVWKVRNCSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)C(=C)C)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -250.96001 50 -275.16 90 - -NAME: 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid -PRECURSORMZ: 331.0712127685547 -PRECURSORTYPE: M-H -FORMULA: C16H12O8 -Ontology: Benzophenones -INCHIKEY: QPQRGIHXJVTGCW-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -287.07999 1000 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.1975708007812 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.17999 970 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.1975708007812 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -293 1000 -311.03 50 - -NAME: (1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.24362415132066 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: MHVJRKBZMUDEEV-WANGQUDJSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(C=C)(C)CC3)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -203.00999 80 -233.2 60 -239.14 190 - -NAME: (1R,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.24362415132066 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: MHVJRKBZMUDEEV-WANGQUDJSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(C=C)(C)CC3)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -203.00999 80 -233.2 60 -242.17 80 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.23511705900495 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Phthalides -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -149 60 -178.98 1000 -187.10001 90 -231 270 -250.87 110 -273.17999 160 -317.17999 620 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.23511705900495 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Phthalides -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -163.03999 50 -190.97 1000 -230.97 90 -231 300 -250.87 120 -273.17999 180 -285.13 720 -317.17999 670 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 233.17938435872395 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids -INCHIKEY: FMWJHXDPCQWVEJ-JVLSTEMRSA-N -SMILES: O=C(O)C(=C)C1CC=C2CCCC(C)C2(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -205.10001 520 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 233.17938435872395 -PRECURSORTYPE: M-H -FORMULA: C15H22O2 -Ontology: Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids -INCHIKEY: FMWJHXDPCQWVEJ-JVLSTEMRSA-N -SMILES: O=C(O)C(=C)C1CC=C2CCCC(C)C2(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.97 190 -205.10001 520 - -NAME: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2843490108367 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: LMODNMXJBXUOQF-NFSBWDCGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(O)(C=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -221.03999 100 -247.17999 90 -273.20999 90 -291.23999 220 - -NAME: (1R,4aR,5S)-5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 319.2843490108367 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: LMODNMXJBXUOQF-NFSBWDCGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(O)(C=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -221.03999 100 -233.17999 230 -247.17999 90 -273.20999 90 -291.23999 220 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.2158889770508 -PRECURSORTYPE: M-H -FORMULA: C25H26O8 -Ontology: Catechols -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -246.98 620 -379.14001 1000 -409.17999 60 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.2158889770508 -PRECURSORTYPE: M-H -FORMULA: C25H26O8 -Ontology: Catechols -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -148.94 310 -220.92999 580 -246.96001 1000 -263.95001 740 -379.09 160 -394.16 60 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.10947875976564 -PRECURSORTYPE: M-H -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: RARUJUZFKGDIOM-RAEVTNRLSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.97 1000 - -NAME: [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 407.10947875976564 -PRECURSORTYPE: M-H -FORMULA: C18H20N2O9 -Ontology: Pyrimidine nucleosides -INCHIKEY: RARUJUZFKGDIOM-RAEVTNRLSA-N -SMILES: O=C(OC1C(O)C(OC1N2C=CC(O)=NC2=O)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.97 1000 - -NAME: PLATYPHYLLENONE -PRECURSORMZ: 295.1881281072443 -PRECURSORTYPE: M-H -FORMULA: C19H20O3 -Ontology: Linear diarylheptanoids -INCHIKEY: GIKJADRKBZHVCY-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C=C1)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -94.95 1000 - -NAME: (2S,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol -PRECURSORMZ: 236.9543172700809 -PRECURSORTYPE: M-H -FORMULA: C15H26O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: XZXBGGYJQALVAW-VSUHMYSYSA-N -SMILES: OC1CC(=C)C2CC(CCC2(C)C1)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -110.96 120 - -NAME: (2S,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-ol -PRECURSORMZ: 236.9543172700809 -PRECURSORTYPE: M-H -FORMULA: C15H26O2 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: XZXBGGYJQALVAW-VSUHMYSYSA-N -SMILES: OC1CC(=C)C2CC(CCC2(C)C1)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 503.178907652159 -PRECURSORTYPE: M-H -FORMULA: C25H28O11 -Ontology: Iridoid O-glycosides -INCHIKEY: VTQUQEWGIJRVHB-VHPPWYILSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)COC(=O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.00999 990 -253.11 670 - -NAME: (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 503.178907652159 -PRECURSORTYPE: M-H -FORMULA: C25H28O11 -Ontology: Iridoid O-glycosides -INCHIKEY: VTQUQEWGIJRVHB-VHPPWYILSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)COC(=O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -131.03 660 -175.00999 990 -253.11 670 - -NAME: 5-[(3S,8R,10R,13R,14S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one -PRECURSORMZ: 691.3959848504318 -PRECURSORTYPE: M-H -FORMULA: C36H52O13 -Ontology: Bufanolides and derivatives -INCHIKEY: KKOLMSSIDZXPLS-YIWDLVGLSA-N -SMILES: O=C1OC=C(C=C1)C2CCC3(O)C4CCC5=CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -339.20999 1000 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.2283142089844 -PRECURSORTYPE: M-H -FORMULA: C21H22O5 -Ontology: 6-prenylated flavanones -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.03 50 -201.03999 110 -245.06 160 -269.10001 60 -294.17001 60 -295.07999 340 -311.13 1000 -325.14001 130 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.2283142089844 -PRECURSORTYPE: M-H -FORMULA: C21H22O5 -Ontology: 6-prenylated flavanones -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -151.03 50 -162.89 150 -163.97 330 -201.03999 130 -219.03 330 -245.06 160 -252.06 60 -270.07001 140 -283.09 420 -297.09 240 -311.13 1000 -325.14001 130 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docos-10-ene-5,12,17-trione -PRECURSORMZ: 483.18849609375 -PRECURSORTYPE: M-H -FORMULA: C26H28O9 -Ontology: Steroid lactones -INCHIKEY: SNGHLUWTFLYPMT-UBTUHEMNSA-N -SMILES: O=C1OCC23C(=C(O)C(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C(OC3C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -395.14001 1000 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-11-hydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docos-10-ene-5,12,17-trione -PRECURSORMZ: 483.18849609375 -PRECURSORTYPE: M-H -FORMULA: C26H28O9 -Ontology: Steroid lactones -INCHIKEY: SNGHLUWTFLYPMT-UBTUHEMNSA-N -SMILES: O=C1OCC23C(=C(O)C(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C(OC3C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -281.19 180 -359.23999 240 -388.20001 110 -403.17001 1000 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0650674920333 -PRECURSORTYPE: M-H -FORMULA: C20H18O7 -Ontology: Fatty acid esters -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -250.95 790 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0650674920333 -PRECURSORTYPE: M-H -FORMULA: C20H18O7 -Ontology: Fatty acid esters -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -204.96001 1000 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol -PRECURSORMZ: 725.4072329872533 -PRECURSORTYPE: M-H -FORMULA: C35H50O16 -Ontology: Linear diarylheptanoids -INCHIKEY: ZYZHMHXSPPAVCD-HKXMFVAESA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)CCC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -461.26001 1000 - -NAME: (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol -PRECURSORMZ: 725.4072329872533 -PRECURSORTYPE: M-H -FORMULA: C35H50O16 -Ontology: Linear diarylheptanoids -INCHIKEY: ZYZHMHXSPPAVCD-HKXMFVAESA-N -SMILES: OC1=CC=C(C=C1)CCCCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)CCC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.14001 1000 -461.22 780 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.1845615931919 -PRECURSORTYPE: M-H -FORMULA: C30H18O10 -Ontology: Flavones -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -254.99001 60 -375.04001 1000 - -NAME: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.18809865315754 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: WQMBCGHXXVLQTE-CFVMTHIKSA-N -SMILES: O=C(O)C(=C)C1(O)CCC2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -187.07001 1000 - -NAME: 2-[(2S,4aR,8aS)-2-hydroxy-4a-methyl-8-methylidene-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.18809865315754 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: WQMBCGHXXVLQTE-CFVMTHIKSA-N -SMILES: O=C(O)C(=C)C1(O)CCC2(C)CCCC(=C)C2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.06 610 -187.07001 1000 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 455.154993057251 -PRECURSORTYPE: M-H -FORMULA: C24H24O9 -Ontology: O-cinnamoyl glycosides -INCHIKEY: BRXADWYLMDAXBU-FLXITYBYSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC=2C=CC=CC2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -159.03999 560 -265.10001 220 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 455.154993057251 -PRECURSORTYPE: M-H -FORMULA: C24H24O9 -Ontology: O-cinnamoyl glycosides -INCHIKEY: BRXADWYLMDAXBU-FLXITYBYSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC=2C=CC=CC2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -118.95 1000 -158.95 380 -265.10001 70 -307.01999 530 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0854296003069 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -111.91 210 -139.92 1000 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.14200298602765 -PRECURSORTYPE: M-H -FORMULA: C18H16O5 -Ontology: 2-prenylated xanthones -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -228.03999 1000 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.14200298602765 -PRECURSORTYPE: M-H -FORMULA: C18H16O5 -Ontology: 2-prenylated xanthones -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -256 1000 - -NAME: methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 399.0584716796875 -PRECURSORTYPE: M-H -FORMULA: C17H14Cl2O7 -Ontology: Benzophenones -INCHIKEY: IPUONOHBPFSQMA-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C(Cl)=C(C(Cl)=C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -321.01999 1000 - -NAME: methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate -PRECURSORMZ: 399.0584716796875 -PRECURSORTYPE: M-H -FORMULA: C17H14Cl2O7 -Ontology: Benzophenones -INCHIKEY: IPUONOHBPFSQMA-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(O)C1C(=O)C2=C(O)C(Cl)=C(C(Cl)=C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -319.01001 390 -366.97 1000 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate -PRECURSORMZ: 344.9978618621826 -PRECURSORTYPE: M-H -FORMULA: C18H18O7 -Ontology: Benzophenones -INCHIKEY: YLCJNMGKCHGJRF-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002829; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -309.17999 440 - -NAME: methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3,5-dimethoxybenzoate -PRECURSORMZ: 344.9978618621826 -PRECURSORTYPE: M-H -FORMULA: C18H18O7 -Ontology: Benzophenones -INCHIKEY: YLCJNMGKCHGJRF-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(OC)C=C(OC)C1C(=O)C2=C(O)C=C(C=C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002830; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -225.05 540 -239.03999 220 -239.98 790 -268.98999 1000 -285.04001 540 -309.17999 120 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.2108357747396 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.97 430 -271.01001 110 -283.98001 1000 - -NAME: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.21995707391534 -PRECURSORTYPE: M-H -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: QMWJARHMJRTJMQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002837; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.17999 80 -245.17 580 -259.20001 170 -285.20001 350 -303.23001 520 - -NAME: 3-[2-(6,7-dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one -PRECURSORMZ: 365.21995707391534 -PRECURSORTYPE: M-H -FORMULA: C20H30O6 -Ontology: Butenolides -INCHIKEY: QMWJARHMJRTJMQ-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C43OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -233.17 140 -261.22 140 -273.14999 1000 -283.12 60 -288.19 640 -317.20999 230 - -NAME: (2R,6R)-6-[(3R,10S,12S,13R,17R)-3-(2-carboxyacetyl)oxy-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid -PRECURSORMZ: 571.1785801478794 -PRECURSORTYPE: M-H -FORMULA: C34H52O7 -Ontology: Triterpenoids -INCHIKEY: HMOMGSPWDYKCAH-CBLCVTABSA-N -SMILES: O=C(O)CC(=O)OC1CCC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(C)CCC(=C)C(C(=O)O)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -441.42999 830 -483.42001 1000 -524.41998 260 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2657489198627 -PRECURSORTYPE: M-H -FORMULA: C22H38O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -197.05 1000 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2657489198627 -PRECURSORTYPE: M-H -FORMULA: C22H38O7 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -94.97 590 -197.05 1000 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol -PRECURSORMZ: 459.27214975826075 -PRECURSORTYPE: M-H -FORMULA: C21H32O11 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: QJVVGCSWIOLQDG-PROUKMOUSA-N -SMILES: OC1=CC=C(C=C1)CCC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -164.97 1000 - -NAME: methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 615.2845332079595 -PRECURSORTYPE: M-H -FORMULA: C30H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: WBCMGDNFDRNGGZ-DEYYTONKSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.03 250 -245.06 240 - -NAME: methyl (1S,4aS,7aS)-4'-[(1S)-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethyl]-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate -PRECURSORMZ: 615.2845332079595 -PRECURSORTYPE: M-H -FORMULA: C30H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: WBCMGDNFDRNGGZ-DEYYTONKSA-N -SMILES: O=C(OC(C1=CC2(OC1=O)C=CC3C(=COC(OC4OC(CO)C(O)C(O)C4O)C32)C(=O)OC)C)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -211.02 640 -223.08 150 -271.07001 860 -391.20999 200 -487.07001 100 -571.33002 70 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-[(2-methylprop-2-enoyl)oxy]-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 446.9777249572098 -PRECURSORTYPE: M-H -FORMULA: C23H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BWAZUXQZSXFTJK-VPTIGGDOSA-N -SMILES: O=C(OC1C(OC(=O)C(=C)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.09 70 -326.29001 60 - -NAME: (1R,3R,4S,6S,8R,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-10-[(2-methylprop-2-enoyl)oxy]-7,13-dioxo-5,14-dioxatricyclo[9.3.0.0?,?]tetradecan-9-yl 2-methylprop-2-enoate -PRECURSORMZ: 446.9777249572098 -PRECURSORTYPE: M-H -FORMULA: C23H28O9 -Ontology: Germacranolides and derivatives -INCHIKEY: BWAZUXQZSXFTJK-VPTIGGDOSA-N -SMILES: O=C(OC1C(OC(=O)C(=C)C)C(O)(C(=O)C2OC2C(C)CC3OC(=O)C(=C)C31)C)C(=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.09 70 -326.29001 60 - -NAME: (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 633.2768974304199 -PRECURSORTYPE: M-H -FORMULA: C27H22O18 -Ontology: Hydrolyzable tannins -INCHIKEY: TUSDEZXZIZRFGC-ZHQJDPFESA-N -SMILES: O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.98001 1000 -614.16998 70 - -NAME: (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0??,??]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 633.2768974304199 -PRECURSORTYPE: M-H -FORMULA: C27H22O18 -Ontology: Hydrolyzable tannins -INCHIKEY: TUSDEZXZIZRFGC-ZHQJDPFESA-N -SMILES: O=C1OCC2OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O)C(OC(=O)C4=CC(O)=C(O)C(O)=C4C=5C(O)=C(O)C(O)=CC15)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -249.06 60 -272.95999 130 -463.10001 1000 -605.22998 70 - -NAME: (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid -PRECURSORMZ: 469.4670181274414 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: FIADIPXEFYWJQV-POYRUVRTSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -355.26999 510 -405.45999 100 -407.37 1000 -425.39001 670 - -NAME: (1R,3aS,5aR,5bR,11aR,13aR)-7-hydroxy-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid -PRECURSORMZ: 469.4670181274414 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: FIADIPXEFYWJQV-POYRUVRTSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -339.25 80 -341.35001 130 -355.26999 510 -407.37 1000 -425.39001 670 - -NAME: (4aR,5S,8aS,9aR)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one -PRECURSORMZ: 249.1511028514189 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Terpene lactones -INCHIKEY: QKYLNUXCPSRUNA-YZENIEGJSA-N -SMILES: O=C1OC2(O)C(=C1C)CC3(C)C(C)CCCC3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.03999 130 -188.99001 1000 - -NAME: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 321.3225215695939 -PRECURSORTYPE: M-H -FORMULA: C20H34O3 -Ontology: Diterpenoids -INCHIKEY: NSRKLZRKJJQJLD-KXBJDGJWSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -257.88 130 -275.25 230 - -NAME: (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid -PRECURSORMZ: 321.3225215695939 -PRECURSORTYPE: M-H -FORMULA: C20H34O3 -Ontology: Diterpenoids -INCHIKEY: NSRKLZRKJJQJLD-KXBJDGJWSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C(C(=C)CCC12)CCC(C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -249.25999 240 -261.23001 190 -275.25 230 - -NAME: [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 449.1879997253418 -PRECURSORTYPE: M-H -FORMULA: C20H22N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: ULPUBSPPYRXUOZ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -180.95 1000 - -NAME: [4-acetyloxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate -PRECURSORMZ: 449.1879997253418 -PRECURSORTYPE: M-H -FORMULA: C20H22N2O10 -Ontology: Pyrimidine nucleosides -INCHIKEY: ULPUBSPPYRXUOZ-UHFFFAOYSA-N -SMILES: O=C(OC1C(OC(N2C=CC(O)=NC2=O)C1OC(=O)C)CO)C=3C(OC)=CC(O)=CC3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -136.89999 470 -180.92 1000 -295.03 70 - -NAME: 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.2706028038347 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: UZXMLGUMBQQVME-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -229.03 530 -241.07001 80 -255.12 250 - -NAME: 4-methoxy-9-(3-methylbut-2-enyl)furo[3,2-g]chromen-7-one -PRECURSORMZ: 283.2706028038347 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 5-methoxypsoralens -INCHIKEY: UZXMLGUMBQQVME-UHFFFAOYSA-N -SMILES: O=C1OC2=C(C=C1)C(OC)=C3C=COC3=C2CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -229.03 530 -241.07001 80 -255.12 250 - -NAME: hirsutanone -PRECURSORMZ: 327.2005874633789 -PRECURSORTYPE: M-H -FORMULA: C19H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -146.89999 1000 -187.06 60 - -NAME: hirsutanone -PRECURSORMZ: 327.2005874633789 -PRECURSORTYPE: M-H -FORMULA: C19H20O5 -Ontology: Linear diarylheptanoids -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -120.84 1000 -146.89 420 - -NAME: 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol -PRECURSORMZ: 241.10176384967306 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: VANIIUGEHGLNHB-AATRIKPKSA-N -SMILES: OC1=CC=CC(C=CC=2C=C(O)C=C(OC)C2)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -181.05 170 -183.96001 440 -213.05 430 -223.00999 790 - -NAME: 3-[(E)-2-(3-hydroxyphenyl)ethenyl]-5-methoxyphenol -PRECURSORMZ: 241.10176384967306 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: VANIIUGEHGLNHB-AATRIKPKSA-N -SMILES: OC1=CC=CC(C=CC=2C=C(O)C=C(OC)C2)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -181.05 120 -196.97 370 -197.96001 1000 -213.05 180 -223.00999 340 - -NAME: [(2R,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate -PRECURSORMZ: 451.22188269573707 -PRECURSORTYPE: M-H -FORMULA: C20H20O12 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: VNQNUULCMPXFER-XDCWJTEKSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O)C3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -152.87 1000 -236.98 150 - -NAME: 1-[2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-methoxyphenyl)propan-1-one -PRECURSORMZ: 449.1370162963867 -PRECURSORTYPE: M-H -FORMULA: C22H26O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: GOTAZLUFLPHQJU-MIUGBVLSSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -180.92999 1000 - -NAME: (1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0?,?.0?,?]pentadecan-2-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.08460593358274 -PRECURSORTYPE: M-H -FORMULA: C20H24O7 -Ontology: Fatty acid esters -INCHIKEY: RKAXEWSQYMGBAP-LOGVKIPNSA-N -SMILES: O=C1OC2C(O)C(=C)C3OC3C4OC4(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -275.12 100 -276.92999 180 - -NAME: (1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.0?,?.0?,?]pentadecan-2-yl (2Z)-2-methylbut-2-enoate -PRECURSORMZ: 375.08460593358274 -PRECURSORTYPE: M-H -FORMULA: C20H24O7 -Ontology: Fatty acid esters -INCHIKEY: RKAXEWSQYMGBAP-LOGVKIPNSA-N -SMILES: O=C1OC2C(O)C(=C)C3OC3C4OC4(C)CC(OC(=O)C(=CC)C)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -275.12 100 -276.92999 180 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 471.23071655273435 -PRECURSORTYPE: M-H -FORMULA: C24H24O10 -Ontology: Hydroxycinnamic acid glycosides -INCHIKEY: IAVJHQVGTRSIOM-UVMZMRPTSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.88 720 -234.95 730 -265.01999 1000 -381.10001 400 - -NAME: [(4E)-7-acetyloxy-6-hydroxy-2-methyl-10-oxo-2,3,6,7,8,9-hexahydrooxecin-3-yl] (E)-but-2-enoate -PRECURSORMZ: 471.23071655273435 -PRECURSORTYPE: M-H -FORMULA: C24H24O10 -Ontology: Hydroxycinnamic acid glycosides -INCHIKEY: IAVJHQVGTRSIOM-UVMZMRPTSA-N -SMILES: O=C(OCC1OC(OC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)C=CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -118.97 110 -144.88 1000 -162.88 400 -162.99001 90 -205.02 290 -265.01999 560 -381.10001 220 - -NAME: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.18028695242745 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QTSQCCVLTMKKDP-SFDCQRBFSA-N -SMILES: O=C(O)C(=C)C1CCC2(C)CCCC(=C)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -187.10001 1000 - -NAME: 2-[(1S,2S,4aR,8aS)-1-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 249.18028695242745 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: QTSQCCVLTMKKDP-SFDCQRBFSA-N -SMILES: O=C(O)C(=C)C1CCC2(C)CCCC(=C)C2C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -187.10001 1000 - -NAME: (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate -PRECURSORMZ: 481.18355741954986 -PRECURSORTYPE: M-H -FORMULA: C22H26O12 -Ontology: Hydrolyzable tannins -INCHIKEY: SFLVCICJLIKJKU-QKYBYQKWSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -181.89 1000 - -NAME: (3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 4-hydroxy-3,5-dimethoxybenzoate -PRECURSORMZ: 481.18355741954986 -PRECURSORTYPE: M-H -FORMULA: C22H26O12 -Ontology: Hydrolyzable tannins -INCHIKEY: SFLVCICJLIKJKU-QKYBYQKWSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(O)=C1)C3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.86 200 -181.89 1000 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.1020786451257 -PRECURSORTYPE: M-H -FORMULA: C18H16Cl2O8 -Ontology: Diphenylethers -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -362.03 1000 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.1020786451257 -PRECURSORTYPE: M-H -FORMULA: C18H16Cl2O8 -Ontology: Diphenylethers -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -275.07999 320 -291.04999 1000 -315.03 230 -337.95999 230 -361.44 130 -393.01001 780 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.2007751464844 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -254.98 200 -300.01999 1000 - -NAME: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 313.1669090534079 -PRECURSORTYPE: M-H -FORMULA: C19H22O4 -Ontology: Linear diarylheptanoids -INCHIKEY: NORHBOUZICGKOK-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -120.86 1000 - -NAME: 1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one -PRECURSORMZ: 313.1669090534079 -PRECURSORTYPE: M-H -FORMULA: C19H22O4 -Ontology: Linear diarylheptanoids -INCHIKEY: NORHBOUZICGKOK-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -107.93 330 -146.88 1000 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.2559869939631 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -353.19 730 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.2559869939631 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid C-glycosides -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -293 1000 -341.07001 60 - -NAME: dabinol -PRECURSORMZ: 425.2430765252364 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: MYQAATJJIDGOMQ-AYPBNUJASA-N -SMILES: O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -206.96001 1000 -381.19 120 -395.13 210 -407.22 120 - -NAME: dabinol -PRECURSORMZ: 425.2430765252364 -PRECURSORTYPE: M-H -FORMULA: C23H22O8 -Ontology: Rotenones -INCHIKEY: MYQAATJJIDGOMQ-AYPBNUJASA-N -SMILES: O=C1C2=CC=C3OC(C(=C)CO)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -173.03999 50 -191.03 130 -217.06 200 -357.20999 120 -367.19 320 -382.09 350 -395.13 540 -395.20001 210 -407.22 320 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate -PRECURSORMZ: 527.1939636230469 -PRECURSORTYPE: M-H -FORMULA: C26H24O12 -Ontology: Phenolic glycosides -INCHIKEY: CIQDSZUZMUTHGY-FUFTYFEXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -388.44 680 - -NAME: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 4-hydroxybenzoate -PRECURSORMZ: 527.1939636230469 -PRECURSORTYPE: M-H -FORMULA: C26H24O12 -Ontology: Phenolic glycosides -INCHIKEY: CIQDSZUZMUTHGY-FUFTYFEXSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -174.88 1000 -216.92999 290 -267.03 170 -299.10001 250 -345.13 140 -388.44 140 - -NAME: 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 331.2556270677216 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Diterpenoids -INCHIKEY: ALGYTGOYQATWBA-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.17 450 -251.09 900 -267.17001 170 -273.19 480 -303.23001 350 - -NAME: 9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 331.2556270677216 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Diterpenoids -INCHIKEY: ALGYTGOYQATWBA-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CC=C(C=C3C(O)CC12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -193.03 120 -227.17 450 -245.21001 160 -251.09 900 -269.22 230 -273.19 480 -303.23001 350 - -NAME: 2,4-dihydroxy-5-methoxy-1'',6'',8''-trimethyldispiro[bis(oxolane)-3,2':5',7''-[3]oxatricyclo[6.3.1.0?,??]dodecane]-2''-one -PRECURSORMZ: 395.3059393631785 -PRECURSORTYPE: M-H -FORMULA: C21H32O7 -Ontology: O-glycosyl compounds -INCHIKEY: JFEFKYNVTFPFRI-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C)C3(OC4(CC3)C(O)OC(OC)C4O)C5(C)CCCC1(C)C25 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -261.12 1000 -303.23001 130 -361.29001 60 - -NAME: 2,4-dihydroxy-5-methoxy-1'',6'',8''-trimethyldispiro[bis(oxolane)-3,2':5',7''-[3]oxatricyclo[6.3.1.0?,??]dodecane]-2''-one -PRECURSORMZ: 395.3059393631785 -PRECURSORTYPE: M-H -FORMULA: C21H32O7 -Ontology: O-glycosyl compounds -INCHIKEY: JFEFKYNVTFPFRI-UHFFFAOYSA-N -SMILES: O=C1OC2CC(C)C3(OC4(CC3)C(O)OC(OC)C4O)C5(C)CCCC1(C)C25 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -303.23001 150 -335.26001 280 -361.29001 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.06334018707275 -PRECURSORTYPE: M-H -FORMULA: C15H12O2 -Ontology: 2'-Hydroxychalcones -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -194.98 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.06334018707275 -PRECURSORTYPE: M-H -FORMULA: C15H12O2 -Ontology: 2'-Hydroxychalcones -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.97 430 -192.97 1000 - -NAME: [4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 411.19296885344943 -PRECURSORTYPE: M-H -FORMULA: C20H28O9 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: NOGWCMMYTAXOCY-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=O)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: [4,8-dihydroxy-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-5-oxo-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl] 3,4-dihydroxy-2-methylidenebutanoate -PRECURSORMZ: 411.19296885344943 -PRECURSORTYPE: M-H -FORMULA: C20H28O9 -Ontology: Beta hydroxy acids and derivatives -INCHIKEY: NOGWCMMYTAXOCY-UHFFFAOYSA-N -SMILES: O=C(OC)C(=C)C1C(O)C2C(=O)CCC(O)C2(C)CC1OC(=O)C(=C)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: 1,2-dihydroxyheptadec-16-yn-4-yl acetate -PRECURSORMZ: 325.2105414207945 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: FHGZOCAZNHYWAL-UHFFFAOYSA-N -SMILES: O=C(OC(CCCCCCCCCCCC#C)CC(O)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.88 1000 - -NAME: 1,2-dihydroxyheptadec-16-yn-4-yl acetate -PRECURSORMZ: 325.2105414207945 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: FHGZOCAZNHYWAL-UHFFFAOYSA-N -SMILES: O=C(OC(CCCCCCCCCCCC#C)CC(O)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -169.96001 750 -253.11 190 -307.25 160 - -NAME: 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one -PRECURSORMZ: 461.24350708007813 -PRECURSORTYPE: M-H -FORMULA: C24H30O9 -Ontology: Linear diarylheptanoids -INCHIKEY: KQQLSXWIDDTWRR-WUOZLOAJSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC2OCC(O)C(O)C2O)CCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -146.89 1000 - -NAME: isoliquiritigenin -PRECURSORMZ: 255.08436844196726 -PRECURSORTYPE: M-H -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -118.89 1000 - -NAME: isoliquiritigenin -PRECURSORMZ: 255.08436844196726 -PRECURSORTYPE: M-H -FORMULA: C15H12O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: DXDRHHKMWQZJHT-FPYGCLRLSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -90.84 1000 - -NAME: 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.13411365855825 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: FFDNVMGPKVVVOG-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1C(O)CC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ002999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -191.03999 1000 - -NAME: 1,4-dihydroxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-3-one -PRECURSORMZ: 265.13411365855825 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Naphthofurans -INCHIKEY: FFDNVMGPKVVVOG-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1C(O)CC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -193.05 90 -221.06 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one -PRECURSORMZ: 345.16161844004756 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: Linear diarylheptanoids -INCHIKEY: NOFGKTVEZONBCG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCC(O)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -164.92 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one -PRECURSORMZ: 345.16161844004756 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: Linear diarylheptanoids -INCHIKEY: NOFGKTVEZONBCG-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCC(O)CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.85 530 -164.92 1000 -248.78999 150 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 697.4206492106119 -PRECURSORTYPE: M-H -FORMULA: C36H42O14 -Ontology: Linear diarylheptanoids -INCHIKEY: QXXKEARZEYWTST-QLHFFRPFSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C(O)=C2)CCC3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -326.13 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 697.4206492106119 -PRECURSORTYPE: M-H -FORMULA: C36H42O14 -Ontology: Linear diarylheptanoids -INCHIKEY: QXXKEARZEYWTST-QLHFFRPFSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C(O)=C2)CCC3=CC=C(O)C(O)=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -178.94 70 -204.96001 180 -327.12 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 621.3021850585938 -PRECURSORTYPE: M-H -FORMULA: C34H38O11 -Ontology: Curcuminoids -INCHIKEY: MHWAHKIDOYBXCN-FHVVLDLYSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -204.96001 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 621.3021850585938 -PRECURSORTYPE: M-H -FORMULA: C34H38O11 -Ontology: Curcuminoids -INCHIKEY: MHWAHKIDOYBXCN-FHVVLDLYSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -162.89 890 -187.00999 60 -234.96001 1000 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 681.3509521484375 -PRECURSORTYPE: M-H -FORMULA: C30H34O18 -Ontology: Flavonoid O-glycosides -INCHIKEY: KBHXFAMQPPWLFT-NUXWGMRISA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(O)C=3OC(=C(O)C(=O)C23)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -331.06 1000 - -NAME: [(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[3,7,8-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-5-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 681.3509521484375 -PRECURSORTYPE: M-H -FORMULA: C30H34O18 -Ontology: Flavonoid O-glycosides -INCHIKEY: KBHXFAMQPPWLFT-NUXWGMRISA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(O)C=3OC(=C(O)C(=O)C23)C=4C=CC(O)=C(OC)C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -271.06 50 -316 410 -329.12 60 -331.06 830 -517.15997 1000 -621.25 730 - -NAME: (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 515.1743774414062 -PRECURSORTYPE: M-H -FORMULA: C25H24O12 -Ontology: Quinic acids and derivatives -INCHIKEY: KRZBCHWVBQOTNZ-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -126.87 360 -172.92999 1000 - -NAME: (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol -PRECURSORMZ: 179.04814849028716 -PRECURSORTYPE: M-H -FORMULA: C6H12O6 -Ontology: Cyclohexanols -INCHIKEY: CDAISMWEOUEBRE-LKPKBOIGSA-N -SMILES: OC1C(O)C(O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.89999 630 -151 280 - -NAME: (1R,2R,3S,4S,5S,6S)-cyclohexane-1,2,3,4,5,6-hexol -PRECURSORMZ: 179.04814849028716 -PRECURSORTYPE: M-H -FORMULA: C6H12O6 -Ontology: Cyclohexanols -INCHIKEY: CDAISMWEOUEBRE-LKPKBOIGSA-N -SMILES: OC1C(O)C(O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -124.96 180 -134.89999 630 -158.96001 570 - -NAME: (1S,3R,4S,5R)-4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 659.2113952636719 -PRECURSORTYPE: M-H -FORMULA: C31H32O16 -Ontology: Pentacarboxylic acids and derivatives -INCHIKEY: OOGPWQHGQYUIAW-JEWCKWPLSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)CC(O)(C)CC(=O)O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -353.10999 1000 - -NAME: (1S,3R,4S,5R)-4-[(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy]-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1-hydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 659.2113952636719 -PRECURSORTYPE: M-H -FORMULA: C31H32O16 -Ontology: Pentacarboxylic acids and derivatives -INCHIKEY: OOGPWQHGQYUIAW-JEWCKWPLSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1OC(=O)CC(O)(C)CC(=O)O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -178.89999 460 -190.92999 330 -255.00999 390 -335.07999 1000 -479.17999 410 - -NAME: silybin -PRECURSORMZ: 481.23211392489344 -PRECURSORTYPE: M-H -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -178.89 390 -239.03999 190 -273.01001 250 -299.10999 130 -353.20001 110 -419.17001 400 -433.14999 1000 -451.16 510 - -NAME: silybin -PRECURSORMZ: 481.23211392489344 -PRECURSORTYPE: M-H -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -174.87 130 -211.08 60 -214.94 250 -228.99001 70 -229.05 130 -245.03999 60 -254.97 250 -272.95999 60 -272.98001 1000 -297.13 70 -317.06 60 -353.10999 140 -407.14001 110 -415.14001 120 -432.19 60 -445.14001 320 - -NAME: (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid -PRECURSORMZ: 353.1870486610814 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-UCEFVAKBSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.92 90 -172.94 1000 - -NAME: (1r,3R,4s,5S)-4-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-1,3,5-trihydroxycyclohexanecarboxylic acid -PRECURSORMZ: 353.1870486610814 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-UCEFVAKBSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.94 1000 - -NAME: xanthohumol -PRECURSORMZ: 353.2091918945313 -PRECURSORTYPE: M-H -FORMULA: C21H22O5 -Ontology: 3-prenylated chalcones -INCHIKEY: ORXQGKIUCDPEAJ-YRNVUSSQSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -233.00999 1000 - -NAME: xanthohumol -PRECURSORMZ: 353.2091918945313 -PRECURSORTYPE: M-H -FORMULA: C21H22O5 -Ontology: 3-prenylated chalcones -INCHIKEY: ORXQGKIUCDPEAJ-YRNVUSSQSA-N -SMILES: O=C(C=CC1=CC=C(O)C=C1)C=2C(OC)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -118.9 110 -164.97 60 -188.95 110 -233.00999 1000 - -NAME: epigallocatechin gallate -PRECURSORMZ: 457.1793518066406 -PRECURSORTYPE: M-H -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -305.04999 1000 - -NAME: epigallocatechin gallate -PRECURSORMZ: 457.1793518066406 -PRECURSORTYPE: M-H -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -168.89 1000 -305.04999 420 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.3738647460938 -PRECURSORTYPE: M-H -FORMULA: C41H32O26 -Ontology: Tannins -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -599.15997 1000 -725.25 440 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.3738647460938 -PRECURSORTYPE: M-H -FORMULA: C41H32O26 -Ontology: Tannins -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -295.03 130 -429.07001 140 -447.14001 770 -555.14001 140 -601.19 930 -617.19 1000 -725.25 140 - -NAME: Ambocin -PRECURSORMZ: 563.0400718130717 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003069; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -443.12 370 - -NAME: Ambocin -PRECURSORMZ: 563.0400718130717 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003070; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.98999 1000 -353.07999 160 -443.12 80 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.0548670151654 -PRECURSORTYPE: M-H -FORMULA: C22H20O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.98001 1000 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.1370617094494 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -240.99001 1000 - -NAME: apigenin-7-O-glucuronide -PRECURSORMZ: 445.11387903550093 -PRECURSORTYPE: M-H -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: JBFOLLJCGUCDQP-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -174.96001 1000 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.2020847865513 -PRECURSORTYPE: M-H -FORMULA: C20H18O4 -Ontology: Isoflavones -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003085; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.01001 1000 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.2020847865513 -PRECURSORTYPE: M-H -FORMULA: C20H18O4 -Ontology: Isoflavones -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.01001 1000 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.17262776692706 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Flavonoid O-glycosides -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -106.91 270 -176.92999 1000 - -NAME: calceolarioside A -PRECURSORMZ: 477.19645500183105 -PRECURSORTYPE: M-H -FORMULA: C23H26O11 -Ontology: Coumaric acids and derivatives -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -232.99001 1000 - -NAME: calceolarioside A -PRECURSORMZ: 477.19645500183105 -PRECURSORTYPE: M-H -FORMULA: C23H26O11 -Ontology: Coumaric acids and derivatives -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.95 1000 - -NAME: Undulatoside A -PRECURSORMZ: 353.0496254715265 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Phenolic glycosides -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.05 70 -182.92999 1000 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1850803920201 -PRECURSORTYPE: M-H -FORMULA: C24H28O12 -Ontology: Coumaric acid esters -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -265 80 -307.04001 1000 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1850803920201 -PRECURSORTYPE: M-H -FORMULA: C24H28O12 -Ontology: Coumaric acid esters -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.92999 1000 -307.04001 190 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.04003143310547 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299.04001 1000 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.04003143310547 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -148.92 250 -174.96001 70 -239.98 310 -255.98 140 -289.04001 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.12304567823224 -PRECURSORTYPE: M-H -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.91 1000 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.1229952298678 -PRECURSORTYPE: M-H -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -124.93 1000 -160.98 330 -176.98 280 -201 130 -217.05 100 -246.98 590 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.1229952298678 -PRECURSORTYPE: M-H -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -136.94 190 -150.95 80 -164.96001 290 -176.96001 50 -178.97 1000 -202.98 140 -219.00999 910 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2225555419922 -PRECURSORTYPE: M-H -FORMULA: C39H52O23 -Ontology: Oligosaccharides -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.09 90 -593.10999 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1524094801682 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -240.98 1000 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.1156858246902 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.98001 1000 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.20088328485906 -PRECURSORTYPE: M-H -FORMULA: C26H30O7 -Ontology: Limonoids -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -332.25 70 -347.16 1000 -379.23999 70 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.20088328485906 -PRECURSORTYPE: M-H -FORMULA: C26H30O7 -Ontology: Limonoids -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -332.20001 100 -347.16 1000 -373.20001 210 -379.23999 70 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.1011657714844 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -199.2 70 -243.19 1000 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.1011657714844 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173 280 -201.14999 230 -215.00999 1000 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.304901867378 -PRECURSORTYPE: M-H -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -361.25 270 -373.23001 300 -391.25 680 -445.29001 130 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.304901867378 -PRECURSORTYPE: M-H -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.13 560 -301.13 1000 -349.23001 110 -373.23001 220 -373.32001 160 -391.25 490 -445.29999 310 - -NAME: poliumoside -PRECURSORMZ: 769.242204938616 -PRECURSORTYPE: M-H -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -461.42999 1000 - -NAME: poliumoside -PRECURSORMZ: 769.242204938616 -PRECURSORTYPE: M-H -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.10001 1000 -589.51001 150 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1648565221716 -PRECURSORTYPE: M-H -FORMULA: C21H30O13 -Ontology: O-glycosyl compounds -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -190.95 660 -251.05 110 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1648565221716 -PRECURSORTYPE: M-H -FORMULA: C21H30O13 -Ontology: O-glycosyl compounds -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -124.94 50 -148.98 380 -194.92 1000 -268.13 50 - -NAME: verproside -PRECURSORMZ: 497.205078125 -PRECURSORTYPE: M-H -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -152.92999 1000 -255.10001 90 -291.04001 110 - -NAME: verproside -PRECURSORMZ: 497.205078125 -PRECURSORTYPE: M-H -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -152.91 1000 -176.94 630 -215.00999 60 -220.96001 720 -273.03 110 -291.01999 180 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1269753196023 -PRECURSORTYPE: M-H -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -180.99001 370 -218.00999 390 -243.11 460 -331.01999 200 -345.03 1000 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1269753196023 -PRECURSORTYPE: M-H -FORMULA: C25H30O13 -Ontology: Coumaric acids and derivatives -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -215.00999 120 -217.98 240 -233.03 490 -245.99001 1000 -345.03 140 - -NAME: 9-methoxy-7-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one -PRECURSORMZ: 472.93511678059895 -PRECURSORTYPE: M-H -FORMULA: C23H22O11 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MLRDPISQDDYRHC-BSTKLLGTSA-N -SMILES: O=C1C(=COC=2C=C3OCOC3=C(OC)C12)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.08 150 -295.97 1000 - -NAME: picroside II -PRECURSORMZ: 511.16444905598956 -PRECURSORTYPE: M-H -FORMULA: C23H28O13 -Ontology: Hydrolyzable tannins -INCHIKEY: AKNILCMFRRDTEY-NUGKWEEESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -162.95 330 -207.00999 590 -301.03 260 -305.06 320 -318.98999 1000 - -NAME: picroside II -PRECURSORMZ: 511.16444905598956 -PRECURSORTYPE: M-H -FORMULA: C23H28O13 -Ontology: Hydrolyzable tannins -INCHIKEY: AKNILCMFRRDTEY-NUGKWEEESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -110.87 1000 -135.92 340 -151.99001 210 -166.03 200 -191.96001 730 -207.00999 320 -301.01999 180 -305.06 170 -318.98999 540 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.1613714044744 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Coumaric acids and derivatives -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003163; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -367.04999 240 -515.07001 130 -529.07001 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.1613714044744 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Coumaric acids and derivatives -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -204.96001 190 -220.99001 70 -264.98001 110 -367.03 70 -515.07001 130 -529.07001 1000 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2065662202381 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003168; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.04999 90 -461.07999 1000 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1368744678986 -PRECURSORTYPE: M-H -FORMULA: C21H22O9 -Ontology: Flavonoid O-glycosides -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255 1000 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.38792673746747 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -403.31 150 -443.35001 210 -455.26001 1000 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.38792673746747 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -403.31 150 -439.34 110 -449.28 430 -455.26001 1000 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.10573132832843 -PRECURSORTYPE: M-H -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -181.06 760 -225 850 -345.13 200 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.10573132832843 -PRECURSORTYPE: M-H -FORMULA: C17H26O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -143.00999 160 -225 1000 -355.06 240 - -NAME: eriocitrin -PRECURSORMZ: 595.1917114257812 -PRECURSORTYPE: M-H -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -204.98 130 -234.99001 1000 -329.04999 140 -441.07001 410 - -NAME: eriocitrin -PRECURSORMZ: 595.1917114257812 -PRECURSORTYPE: M-H -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -192.95 110 -234.97 670 -313.01999 80 -339 190 -357.04001 1000 -433.10001 60 -441.04001 320 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.17402924084274 -PRECURSORTYPE: M-H -FORMULA: C22H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -162.94 620 -285.07001 500 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.17402924084274 -PRECURSORTYPE: M-H -FORMULA: C22H26O11 -Ontology: O-glycosyl compounds -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.94 270 -180.96001 260 -273.09 50 -301 1000 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.1421973818824 -PRECURSORTYPE: M-H -FORMULA: C31H42O17 -Ontology: Saccharolipids -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.09 1000 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.1421973818824 -PRECURSORTYPE: M-H -FORMULA: C31H42O17 -Ontology: Saccharolipids -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -453.07999 1000 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1208686828613 -PRECURSORTYPE: M-H -FORMULA: C21H22O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.04001 1000 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1208686828613 -PRECURSORTYPE: M-H -FORMULA: C21H22O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -215.02 100 -287 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2046921673943 -PRECURSORTYPE: M-H -FORMULA: C30H38O16 -Ontology: Coumaric acid esters -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -253.03999 890 -309.04001 1000 -461.13 150 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2046921673943 -PRECURSORTYPE: M-H -FORMULA: C30H38O16 -Ontology: Coumaric acid esters -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -186.94 420 -225.14999 160 -253.03999 890 -309.04001 1000 -461.13 150 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.10937289533945 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -243.03999 1000 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.10937289533945 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Flavanonols -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.91 590 -148.94 750 -201 1000 -243.03999 380 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.2501737154447 -PRECURSORTYPE: M-H -FORMULA: C30H38O17 -Ontology: Coumaric acids and derivatives -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -220.99001 60 -307.04999 410 -325.06 1000 -443.07999 60 -487.07001 70 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.2501737154447 -PRECURSORTYPE: M-H -FORMULA: C30H38O17 -Ontology: Coumaric acids and derivatives -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -174.97 120 -178.96001 950 -202.97 1000 -220.97 120 -232.99001 140 -251.09 100 -323.04999 160 -341.07001 300 -383.04999 120 -421.07999 90 -443.07999 210 -469.10999 90 -487.07001 230 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1799464634487 -PRECURSORTYPE: M-H -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.02 440 -195.07001 720 -285.10001 350 -329.29999 170 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1799464634487 -PRECURSORTYPE: M-H -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.02 100 -150.97 960 -168.94 1000 -211.00999 50 -295.14999 50 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.2029331752232 -PRECURSORTYPE: M-H -FORMULA: C24H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -249.09 320 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.2029331752232 -PRECURSORTYPE: M-H -FORMULA: C24H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.1710779526654 -PRECURSORTYPE: M-H -FORMULA: C24H30O13 -Ontology: Terpene glycosides -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -164.97 280 -194.98 1000 -293.10001 70 -319.01001 340 -362.95999 230 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.1710779526654 -PRECURSORTYPE: M-H -FORMULA: C24H30O13 -Ontology: Terpene glycosides -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -149.00999 90 -249.10001 330 -319.01001 1000 -347.07001 310 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.2401381272536 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -366.07999 1000 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.2401381272536 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -295.01999 70 -311.04001 150 -323.03 640 -366.07999 1000 - -NAME: Angoroside A -PRECURSORMZ: 755.2158253987631 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: XPLMUADTACCMDJ-LVDCRSFESA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.10001 1000 -461.12 360 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.1087353515625 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -289.03 1000 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.1087353515625 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -204.99001 110 -289.03 1000 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.16092331345016 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Flavanonols -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -216.94 210 -218.85001 610 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.16092331345016 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Flavanonols -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -139.02 360 -213.08 320 -240.08 290 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.2253524116848 -PRECURSORTYPE: M-H -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -461.10999 1000 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.2086920487253 -PRECURSORTYPE: M-H -FORMULA: C29H36O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -315.06 1000 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1315539396262 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299 1000 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1315539396262 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299 1000 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.106940375434 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -259.03 1000 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.106940375434 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -172.98 250 -217 640 -259.03 1000 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.1246420053335 -PRECURSORTYPE: M-H -FORMULA: C27H42O14 -Ontology: Terpene glycosides -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.20001 420 -357.13 1000 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.1246420053335 -PRECURSORTYPE: M-H -FORMULA: C27H42O14 -Ontology: Terpene glycosides -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.12 270 -357.13 1000 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1455760282629 -PRECURSORTYPE: M-H -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -328.98001 740 -344 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.1817303825827 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -609.13 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.1817303825827 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.04001 330 -609.13 1000 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.39862696329754 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.29001 1000 -443.32001 460 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.39862696329754 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -407.28 340 -425.31 1000 -443.32001 150 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 652.9035577541445 -PRECURSORTYPE: M-H -FORMULA: C29H34O17 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.07999 480 -299.06 920 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.41126738048735 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.35001 210 -423.37 430 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.1573619013247 -PRECURSORTYPE: M-H -FORMULA: C26H30O14 -Ontology: Terpene glycosides -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.95 1000 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2059495713976 -PRECURSORTYPE: M-H -FORMULA: C32H38O16 -Ontology: Terpene glycosides -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -273.04999 1000 -301.06 580 -333.14001 120 -469.10999 430 -487.12 90 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2059495713976 -PRECURSORTYPE: M-H -FORMULA: C32H38O16 -Ontology: Terpene glycosides -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -136.92 170 -163.03999 60 -273.04999 1000 -299.04001 140 -301.04001 290 -317.06 180 -317.12 70 -333.14001 120 -451.10001 70 -469.10999 430 -515.03998 590 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2349129610284 -PRECURSORTYPE: M-H -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -315.06 1000 -315.16 220 -589.25 540 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.0844011579242 -PRECURSORTYPE: M-H -FORMULA: C25H30O15 -Ontology: Terpene glycosides -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -313.12 230 -331.12 570 -357.03 1000 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.0844011579242 -PRECURSORTYPE: M-H -FORMULA: C25H30O15 -Ontology: Terpene glycosides -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.03 180 -177 130 -177.00999 280 -202.92999 300 -305.10001 100 -331.04001 660 -345.13 70 -363.03 1000 - -NAME: baicalin -PRECURSORMZ: 445.12243973581417 -PRECURSORTYPE: M-H -FORMULA: C21H18O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -222.98 330 -250.97 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.262021484375 -PRECURSORTYPE: M-H -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -615.22998 190 -633.15997 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.262021484375 -PRECURSORTYPE: M-H -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -615.15002 80 -633.15002 1000 -633.15997 230 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.1268944833793 -PRECURSORTYPE: M-H -FORMULA: C33H38O16 -Ontology: Hydrolyzable tannins -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -259.07999 90 -315.16 410 -359.07001 650 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1559840611049 -PRECURSORTYPE: M-H -FORMULA: C23H24O12 -Ontology: Flavonoid O-glycosides -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -298.97 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.1504153689823 -PRECURSORTYPE: M-H -FORMULA: C39H40O17 -Ontology: Coumaric acid esters -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.10001 170 -615.09998 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.1504153689823 -PRECURSORTYPE: M-H -FORMULA: C39H40O17 -Ontology: Coumaric acid esters -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -451.14001 100 -469.10001 740 -615.09998 1000 - -NAME: 4'-Methoxyflavanone -PRECURSORMZ: 253.13131260635828 -PRECURSORTYPE: M-H -FORMULA: C16H14O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: QIUYUYOXCGBABP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -154.96001 60 -225.12 70 - -NAME: 4'-Methoxyflavanone -PRECURSORMZ: 253.13131260635828 -PRECURSORTYPE: M-H -FORMULA: C16H14O3 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: QIUYUYOXCGBABP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -94.88 70 -210.06 170 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1957290084274 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -235.03999 350 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1037477192126 -PRECURSORTYPE: M-H -FORMULA: C17H24O11 -Ontology: Terpene glycosides -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -209.06 50 -222.98 1000 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1037477192126 -PRECURSORTYPE: M-H -FORMULA: C17H24O11 -Ontology: Terpene glycosides -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -164.96001 1000 -191.03 550 -333.10001 410 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.2761281331381 -PRECURSORTYPE: M-H -FORMULA: C43H62O24 -Ontology: Terpene glycosides -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -399.20999 180 -523.25 80 -617.20001 120 -767.17999 320 -799.15002 230 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.2761281331381 -PRECURSORTYPE: M-H -FORMULA: C43H62O24 -Ontology: Terpene glycosides -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -325.19 280 -399.20999 90 -575.14001 1000 -617.20001 60 -767.17999 160 -799.15002 110 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.0717720890676 -PRECURSORTYPE: M-H -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: loganic acid -PRECURSORMZ: 375.1381103515625 -PRECURSORTYPE: M-H -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -112.89 130 -168.96001 1000 - -NAME: loganic acid -PRECURSORMZ: 375.1381103515625 -PRECURSORTYPE: M-H -FORMULA: C16H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -98.89 400 -168.95 1000 -168.96001 810 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.171410568622 -PRECURSORTYPE: M-H -FORMULA: C17H26O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.1747781504755 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -461.10001 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.1747781504755 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -447.09 1000 -461.10001 170 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1695673119931 -PRECURSORTYPE: M-H -FORMULA: C26H32O14 -Ontology: Iridoid O-glycosides -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -223.05 570 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3656670706613 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.29001 120 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3656670706613 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -383.29001 120 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2503729926215 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -189.08 50 -259.16 460 -275.17001 1000 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2503729926215 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.12 60 -189.06 800 -191.08 90 -205.09 1000 -243.13 110 -273.19 80 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.1746944304435 -PRECURSORTYPE: M-H -FORMULA: C24H30O14 -Ontology: Terpene glycosides -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -309.01001 860 -361.13 580 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.1746944304435 -PRECURSORTYPE: M-H -FORMULA: C24H30O14 -Ontology: Terpene glycosides -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -124.99 160 -194.96001 1000 -276.98001 190 -309.01001 220 -361.13 150 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 305.3343236424901 -PRECURSORTYPE: M-H -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -261.22 250 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 305.3343236424901 -PRECURSORTYPE: M-H -FORMULA: C20H36O3 -Ontology: Diterpenoids -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -263.20001 1000 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.1581378805226 -PRECURSORTYPE: M-H -FORMULA: C25H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -251.07001 380 -433.07999 1000 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.1581378805226 -PRECURSORTYPE: M-H -FORMULA: C25H30O13 -Ontology: Iridoid O-glycosides -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -221.03999 1000 -281.01001 510 -403.07001 590 -433.07999 1000 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 868.9769671209928 -PRECURSORTYPE: M-H -FORMULA: C35H50O20 -Ontology: Iridoid O-glycosides -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -585.15997 90 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 619.1416067484937 -PRECURSORTYPE: M-H -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -425.04999 110 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 619.1416067484937 -PRECURSORTYPE: M-H -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -425.04999 110 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.1529247428797 -PRECURSORTYPE: M-H -FORMULA: C35H46O19 -Ontology: Oligosaccharides -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.14999 840 -575.16998 990 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.259296764027 -PRECURSORTYPE: M-H -FORMULA: C30H38O7 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -403.20001 260 -447.17999 1000 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.259296764027 -PRECURSORTYPE: M-H -FORMULA: C30H38O7 -Ontology: Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -219.06 1000 -403.19 90 -429.17001 460 -429.25 250 -447.17999 1000 - -NAME: (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one -PRECURSORMZ: 303.24920469341856 -PRECURSORTYPE: M-H -FORMULA: C20H32O2 -Ontology: Diterpenoids -INCHIKEY: SGKBPTZDIUXCMW-LWCVALJOSA-N -SMILES: O=C1C=C(C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -217.09 1000 - -NAME: (4S,4aR,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one -PRECURSORMZ: 303.24920469341856 -PRECURSORTYPE: M-H -FORMULA: C20H32O2 -Ontology: Diterpenoids -INCHIKEY: SGKBPTZDIUXCMW-LWCVALJOSA-N -SMILES: O=C1C=C(C)C(CCC(O)(C=C)C)C2(C)CCCC(C)(C)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.08 1000 -217.08 980 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.03644275665283 -PRECURSORTYPE: M-H -FORMULA: C19H28O13 -Ontology: Terpene glycosides -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.92 300 -240.95 1000 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.03644275665283 -PRECURSORTYPE: M-H -FORMULA: C19H28O13 -Ontology: Terpene glycosides -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -127 210 -178.92 780 -223.03 320 - -NAME: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one -PRECURSORMZ: 235.1662407392337 -PRECURSORTYPE: M-H -FORMULA: C15H24O2 -Ontology: Sesquiterpenoids -INCHIKEY: KLDSZMWMGCWFKH-GIEZYDSUSA-N -SMILES: O=C1C(=CC2C(C1)C(C)CC(O)C2C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.89 80 -165.03 1000 - -NAME: (4aR,5S,6S,8R,8aS)-6-hydroxy-3,8-dimethyl-5-propan-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one -PRECURSORMZ: 235.1662407392337 -PRECURSORTYPE: M-H -FORMULA: C15H24O2 -Ontology: Sesquiterpenoids -INCHIKEY: KLDSZMWMGCWFKH-GIEZYDSUSA-N -SMILES: O=C1C(=CC2C(C1)C(C)CC(O)C2C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.08 370 -190.13 90 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0852901574337 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -252.06 160 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0852901574337 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.91 1000 -223.99001 230 -251.98 410 -257.10001 60 - -NAME: forsythoside B -PRECURSORMZ: 755.1667766571045 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.07001 90 -461.07999 1000 - -NAME: cirsimarin -PRECURSORMZ: 475.1488009366122 -PRECURSORTYPE: M-H -FORMULA: C23H24O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: RETJLKUBHXTIGH-FZFRBNDOSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -313.03 1000 - -NAME: cirsimarin -PRECURSORMZ: 475.1488009366122 -PRECURSORTYPE: M-H -FORMULA: C23H24O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: RETJLKUBHXTIGH-FZFRBNDOSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -166.07001 80 -255.05 640 -282.97 570 -297.98999 1000 -418.14999 60 -459.35999 60 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3883761980676 -PRECURSORTYPE: M-H -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.32999 690 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1650909423828 -PRECURSORTYPE: M-H -FORMULA: C22H28O12 -Ontology: Coumaric acids and derivatives -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -178.95 470 -220.96001 320 -250.98 1000 -323.01999 140 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1650909423828 -PRECURSORTYPE: M-H -FORMULA: C22H28O12 -Ontology: Coumaric acids and derivatives -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -250.98 1000 -323 50 - -NAME: methyl (2R)-2-[(1S,3S,7R,8R,9R,12S,13R)-13-(furan-3-yl)-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.0?,??.0?,?]heptadecan-7-yl]-2-hydroxyacetate -PRECURSORMZ: 485.2213631707269 -PRECURSORTYPE: M-H -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-JRMYCMGUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.1830286825857 -PRECURSORTYPE: M-H -FORMULA: C33H40O19 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.04001 410 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.1830286825857 -PRECURSORTYPE: M-H -FORMULA: C33H40O19 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.04001 410 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.37941495455226 -PRECURSORTYPE: M-H -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.32999 100 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.1360066731771 -PRECURSORTYPE: M-H -FORMULA: C33H40O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -501.14001 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.1360066731771 -PRECURSORTYPE: M-H -FORMULA: C33H40O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271 90 -579.07001 1000 - -NAME: 2,4-dihydroxyheptadec-16-ynyl acetate -PRECURSORMZ: 325.1820294610385 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.92 1000 - -NAME: 2,4-dihydroxyheptadec-16-ynyl acetate -PRECURSORMZ: 325.1820294610385 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -169.92 810 -240.05 130 - -NAME: Catechin -PRECURSORMZ: 289.1219083345853 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -124.97 410 -166.99001 260 -187 200 -230.99001 1000 - -NAME: Catechin -PRECURSORMZ: 289.1219083345853 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.03 330 -245.03 1000 - -NAME: naringenin -PRECURSORMZ: 271.1062957165288 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.95 1000 - -NAME: naringenin -PRECURSORMZ: 271.1062957165288 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -119.07 1000 - -NAME: catalposide -PRECURSORMZ: 481.15052117241754 -PRECURSORTYPE: M-H -FORMULA: C22H26O12 -Ontology: O-glycosyl compounds -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -176.98 980 -289.01001 1000 - -NAME: catalposide -PRECURSORMZ: 481.15052117241754 -PRECURSORTYPE: M-H -FORMULA: C22H26O12 -Ontology: O-glycosyl compounds -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.89 1000 -176.96001 780 -176.98 290 - -NAME: isosakuranetin -PRECURSORMZ: 285.1032307942708 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.99001 140 -217.07001 100 -226.03 100 -243.03999 1000 - -NAME: isosakuranetin -PRECURSORMZ: 285.1032307942708 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.92999 410 -150.99001 140 -227.98 220 -243.03999 1000 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.1183319091797 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -206.94 1000 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.1183319091797 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.01999 1000 - -NAME: sweroside -PRECURSORMZ: 357.0892860496437 -PRECURSORTYPE: M-H -FORMULA: C16H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VSJGJMKGNMDJCI-ZASXJUAOSA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003623; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -167.03999 210 - -NAME: sweroside -PRECURSORMZ: 357.0892860496437 -PRECURSORTYPE: M-H -FORMULA: C16H22O9 -Ontology: O-glycosyl compounds -INCHIKEY: VSJGJMKGNMDJCI-ZASXJUAOSA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(CO)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -167.03999 210 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.12165128267728 -PRECURSORTYPE: M-H -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -118.96 1000 - -NAME: neoeriocitrin -PRECURSORMZ: 595.1514282226562 -PRECURSORTYPE: M-H -FORMULA: C27H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OBKKEZLIABHSGY-DOYQYKRZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -286.98999 1000 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1685363769532 -PRECURSORTYPE: M-H -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.04001 1000 -325.03 100 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1685363769532 -PRECURSORTYPE: M-H -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -198.95 170 -224.08 50 -242 700 -282 70 -283 450 -301.03 520 -315.04999 320 -343.03 1000 -447.07999 170 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.09024919782365 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 5-O-methylated flavonoids -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -144.98 1000 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.09024919782365 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 5-O-methylated flavonoids -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.89 1000 -163.91 610 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.1112813949585 -PRECURSORTYPE: M-H -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -132.98 320 -183.05 1000 -196.02 180 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.1112813949585 -PRECURSORTYPE: M-H -FORMULA: C15H12O4 -Ontology: Flavanones -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.95 1000 -168.98 210 -176.97 90 -184.98 720 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.1565307617187 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -164.27 70 -239.38 110 -242.24001 1000 -268.20001 100 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.1565307617187 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -164.02 50 -174.03999 80 -199.00999 300 -201.00999 60 -215.05 110 -233.25 80 -239.99001 190 -242.24001 1000 -257.28 550 -283.22 700 -284.04001 80 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0811443718112 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DJOJDHGQRNZXQQ-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -118.91 60 -164.92 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0811443718112 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DJOJDHGQRNZXQQ-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -92.89 1000 -149.97 290 - -NAME: taxifolin -PRECURSORMZ: 303.09588419596355 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.96001 1000 - -NAME: taxifolin -PRECURSORMZ: 303.09588419596355 -PRECURSORTYPE: M-H -FORMULA: C15H12O7 -Ontology: Flavanonols -INCHIKEY: CXQWRCVTCMQVQX-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.98 80 -174.98 1000 -217.00999 240 - -NAME: afzelechin -PRECURSORMZ: 273.13798065185546 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.03 370 -229.06 1000 - -NAME: afzelechin -PRECURSORMZ: 273.13798065185546 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.02 220 -229.06 1000 - -NAME: naringin -PRECURSORMZ: 579.2434509277343 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -271.06 1000 - -NAME: naringin -PRECURSORMZ: 579.2434509277343 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -192.97 300 -205 340 -219.02 70 -235.00999 850 -313.07999 1000 -343.07999 70 -417.07999 100 -441.07001 430 - -NAME: calycosin-7-O-beta-D-glucoside -PRECURSORMZ: 429.19566853841144 -PRECURSORTYPE: M-H -FORMULA: C22H22O9 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: MGJLSBDCWOSMHL-MIUGBVLSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(OC)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: Lamiide -PRECURSORMZ: 420.97101583109276 -PRECURSORTYPE: M-H -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: VFYACENSDOLJGQ-SNONCDODSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(O)C3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -385.07999 90 - -NAME: Lamiide -PRECURSORMZ: 420.97101583109276 -PRECURSORTYPE: M-H -FORMULA: C17H26O12 -Ontology: Iridoid O-glycosides -INCHIKEY: VFYACENSDOLJGQ-SNONCDODSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1(O)CC(O)C3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -385.07999 90 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.42920579176683 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -391.37 400 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.42920579176683 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -377.32999 810 -391.37 400 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.4175756117877 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.28 1000 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.4175756117877 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -391.26999 1000 -391.35001 640 - -NAME: oroxindin -PRECURSORMZ: 459.06798299153644 -PRECURSORTYPE: M-H -FORMULA: C22H20O11 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163 470 -238.98 1000 - -NAME: alpinetin -PRECURSORMZ: 269.146826171875 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 5-O-methylated flavonoids -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -139.00999 260 -210.07001 70 -225.09 420 -253.06 1000 - -NAME: alpinetin -PRECURSORMZ: 269.146826171875 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 5-O-methylated flavonoids -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -120.92 100 -138.96001 200 -149.92999 160 -183.98 520 -211.96001 1000 -225.99001 350 -253.06 330 - -NAME: Catechin -PRECURSORMZ: 289.13895331488715 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.03 330 -167.06 210 -203.12 1000 -231.03999 810 - -NAME: Catechin -PRECURSORMZ: 289.13895331488715 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -161.00999 260 -165.05 140 -203.02 1000 -227.02 280 -231.03999 290 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.12933519151477 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 3'-O-methylated flavonoids -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.92999 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.12933519151477 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 3'-O-methylated flavonoids -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -106.88 1000 -124.98 240 -164.96001 900 -242.00999 520 -283.03 100 - -NAME: daidzein -PRECURSORMZ: 253.08490379820478 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -209.09 320 - -NAME: daidzein -PRECURSORMZ: 253.08490379820478 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -209.09 320 - -NAME: biochanin A -PRECURSORMZ: 283.13037109375 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.04999 1000 - -NAME: formononetin -PRECURSORMZ: 267.09971094843166 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -238.99001 610 - -NAME: formononetin -PRECURSORMZ: 267.09971094843166 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -207.99001 910 -224 650 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.1118687220982 -PRECURSORTYPE: M-H -FORMULA: C21H18O12 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -242.98 420 -327.04001 1000 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.1709493001302 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -242.98 1000 - -NAME: apigetrin -PRECURSORMZ: 431.1485742639612 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: KMOUJOKENFFTPU-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269 1000 - -NAME: Genistein -PRECURSORMZ: 269.1042162024456 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -158.96001 80 -181 770 -196.99001 440 -198.97 180 -212.99001 220 -225 1000 - -NAME: Genistein -PRECURSORMZ: 269.1042162024456 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -198.97 180 -225 1000 - -NAME: genistin -PRECURSORMZ: 431.09355565121297 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -223.98 1000 -239.98 730 - -NAME: harpagoside -PRECURSORMZ: 492.98974532115307 -PRECURSORTYPE: M-H -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -309.07999 70 - -NAME: harpagoside -PRECURSORMZ: 492.98974532115307 -PRECURSORTYPE: M-H -FORMULA: C24H30O11 -Ontology: Iridoid O-glycosides -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.97 70 -147.02 150 -165.03999 1000 - -NAME: oleuropein -PRECURSORMZ: 539.1867752075195 -PRECURSORTYPE: M-H -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -275.06 1000 - -NAME: oleuropein -PRECURSORMZ: 539.1867752075195 -PRECURSORTYPE: M-H -FORMULA: C25H32O13 -Ontology: Terpene glycosides -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -112.89 300 -148.89999 150 -274.97 1000 -327.07999 240 -345.03 400 - -NAME: echinacoside -PRECURSORMZ: 785.2045008341471 -PRECURSORTYPE: M-H -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -605.13 1000 - -NAME: echinacoside -PRECURSORMZ: 785.2045008341471 -PRECURSORTYPE: M-H -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.04999 170 -477.07999 1000 - -NAME: tectorigenin -PRECURSORMZ: 299.10450172424316 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: Isoflavones -INCHIKEY: OBBCRPUNCUPUOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -212 240 -227.99001 1000 - -NAME: 18alpha-glycyrrhetinic acid -PRECURSORMZ: 469.38128503163654 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-IYTIXWHISA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.35001 580 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.3212420489337 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -239.05 170 -239.99001 900 -265.19 1000 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.3212420489337 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Isoflavones -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.99001 60 -239.98 1000 -265.19 150 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1834938742898 -PRECURSORTYPE: M-H -FORMULA: C23H32O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -174.95 710 -203.08 180 -207.99001 1000 -247 480 -341.04999 670 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1834938742898 -PRECURSORTYPE: M-H -FORMULA: C23H32O15 -Ontology: Coumaric acids and derivatives -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -146.91 80 -163.95 550 -189.96001 670 -220.99001 720 -265 1000 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1793488533266 -PRECURSORTYPE: M-H -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -174.97 1000 -337.06 810 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1793488533266 -PRECURSORTYPE: M-H -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -133.92 110 -159.92 430 -188.03 60 -337.06 1000 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1578750610352 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -393.10999 60 -429.04001 1000 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1578750610352 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -309 120 -327.01999 160 -429.04001 1000 - -NAME: Sternbin -PRECURSORMZ: 301.1221585954939 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DSAJORLEPQBKDA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135 1000 - -NAME: Sternbin -PRECURSORMZ: 301.1221585954939 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DSAJORLEPQBKDA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -96.91 370 -120.91 1000 -149.89999 390 - -NAME: pinostrobin -PRECURSORMZ: 269.14478712815503 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ORJDDOBAOGKRJV-CQSZACIVSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.06 70 -226.06 350 -251.02 1000 - -NAME: pinostrobin -PRECURSORMZ: 269.14478712815503 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ORJDDOBAOGKRJV-CQSZACIVSA-N -SMILES: O=C1C=2C(O)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -163 60 -164.94 540 -225.00999 350 -235.98 700 -251.02 1000 - -NAME: skullcapflavone II -PRECURSORMZ: 373.1027297973633 -PRECURSORTYPE: M-H -FORMULA: C19H18O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GMQFOKBGMKVUQZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C(O)=CC=CC3OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -327.94 390 -357.97 1000 - -NAME: cirsimaritin -PRECURSORMZ: 313.13142013549805 -PRECURSORTYPE: M-H -FORMULA: C17H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ZIIAJIWLQUVGHB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -282.98999 1000 - -NAME: cirsimaritin -PRECURSORMZ: 313.13142013549805 -PRECURSORTYPE: M-H -FORMULA: C17H14O6 -Ontology: 7-O-methylated flavonoids -INCHIKEY: ZIIAJIWLQUVGHB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.89 260 -282.98001 1000 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.09340413411456 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003791; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -196.05 680 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.09340413411456 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: Flavonols -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -222.98 960 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.15809936523436 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -267.04001 110 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.15809936523436 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -216.92 50 -238.97 1000 - -NAME: Luteolin -PRECURSORMZ: 267.0563329294187 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavones -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -211.05 160 - -NAME: 3-methylquercetin -PRECURSORMZ: 297.23324514805586 -PRECURSORTYPE: M-H -FORMULA: C16H12O7 -Ontology: 3-O-methylated flavonoids -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04999 60 - -NAME: 3-methylquercetin -PRECURSORMZ: 297.23324514805586 -PRECURSORTYPE: M-H -FORMULA: C16H12O7 -Ontology: 3-O-methylated flavonoids -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04999 60 - -NAME: isokaempferide -PRECURSORMZ: 299.08826446533203 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: 3-O-methylated flavonoids -INCHIKEY: VJJZJBUCDWKPLC-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -254.97 1000 - -NAME: kaempferol -PRECURSORMZ: 285.0584803989955 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -162.99001 160 -165.00999 110 -169.06 510 -199.06 260 -212.98 1000 -217.05 50 -228.99001 740 -256.07001 260 - -NAME: kaempferol -PRECURSORMZ: 285.0584803989955 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -106.98 520 -162.99001 160 -165.00999 110 -199.06 260 -212.98 1000 -217.05 50 -239.06 500 -256.07001 260 - -NAME: galangin -PRECURSORMZ: 269.0779975965185 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.03999 50 -197.06 510 -227.03999 460 - -NAME: galangin -PRECURSORMZ: 269.0779975965185 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.03999 50 -197.06 510 -227.03999 460 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.073761622111 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -124.91 1000 -211.05 60 -215.06 90 -256.98001 950 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.073761622111 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -124.91 1000 -215.06 90 -239.06 220 -256.98001 950 - -NAME: Pinoquercetin -PRECURSORMZ: 315.11607551574707 -PRECURSORTYPE: M-H -FORMULA: C16H12O7 -Ontology: Flavonols -INCHIKEY: DTFXGVGIKNSCQQ-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -164.94 1000 -243 80 -271 200 -287 210 - -NAME: Pinoquercetin -PRECURSORMZ: 315.11607551574707 -PRECURSORTYPE: M-H -FORMULA: C16H12O7 -Ontology: Flavonols -INCHIKEY: DTFXGVGIKNSCQQ-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=C(C(O)=C12)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -120.92 1000 -243 200 -269.07001 110 -287 550 - -NAME: santin -PRECURSORMZ: 343.1096503075133 -PRECURSORTYPE: M-H -FORMULA: C18H16O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DWZAJFZEYZIHPO-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -246.8 600 - -NAME: santin -PRECURSORMZ: 343.1096503075133 -PRECURSORTYPE: M-H -FORMULA: C18H16O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DWZAJFZEYZIHPO-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -246.8 180 -284.97 1000 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 328.9796418220766 -PRECURSORTYPE: M-H -FORMULA: C17H14O7 -Ontology: 6-O-methylated flavonoids -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -232.8 1000 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.1110659868289 -PRECURSORTYPE: M-H -FORMULA: C19H18O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -341.04999 60 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.1110659868289 -PRECURSORTYPE: M-H -FORMULA: C19H18O8 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -313.06 70 -342.98001 1000 - -NAME: jaceidin -PRECURSORMZ: 359.1064058191636 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: 6-O-methylated flavonoids -INCHIKEY: XUWTZJRCCPNNJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -285.01001 90 -300.98001 50 -300.98999 1000 -313.92999 680 - -NAME: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one -PRECURSORMZ: 283.1376049041748 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LKOJGSWUMISDOF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -211.05 380 - -NAME: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one -PRECURSORMZ: 283.1376049041748 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LKOJGSWUMISDOF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -184.05 130 -239.06 320 -254.96001 1000 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 283.1994051546664 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.87 70 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 283.1994051546664 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -247.87 70 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.099607679579 -PRECURSORTYPE: M-H -FORMULA: C17H14O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -214.99001 380 -241.99001 90 -242.99001 510 -286.97 1000 -296.95999 290 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.08455984933033 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003887; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197 1000 -213.00999 390 -224.02 850 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.08455984933033 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -132.94 290 -197 190 -201 280 -213.00999 70 -225.00999 1000 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.10304542824076 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.98 750 -255.97 1000 - -NAME: 2-(hydroxymethyl)-6-[[(1R,4S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 331.0877273361404 -PRECURSORTYPE: M-H -FORMULA: C16H28O7 -Ontology: O-glycosyl compounds -INCHIKEY: NWZYTZHMCGWGOF-HLIZFUEWSA-N -SMILES: OCC1OC(OC2CC3CCC2(OC3(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: 2-(hydroxymethyl)-6-[[(1R,4S)-2,2,4-trimethyl-3-oxabicyclo[2.2.2]octan-5-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 331.0877273361404 -PRECURSORTYPE: M-H -FORMULA: C16H28O7 -Ontology: O-glycosyl compounds -INCHIKEY: NWZYTZHMCGWGOF-HLIZFUEWSA-N -SMILES: OCC1OC(OC2CC3CCC2(OC3(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -230.89999 100 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.12012736002606 -PRECURSORTYPE: M-H -FORMULA: C20H18O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.94 1000 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.12012736002606 -PRECURSORTYPE: M-H -FORMULA: C20H18O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -256.01999 310 - -NAME: lespenefril -PRECURSORMZ: 577.2032192297149 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PUPKKEQDLNREIM-QNSQPKOQSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -430.10001 180 - -NAME: lespenefril -PRECURSORMZ: 577.2032192297149 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: PUPKKEQDLNREIM-QNSQPKOQSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.92001 1000 -430.10001 50 - -NAME: avicularin -PRECURSORMZ: 433.0921739850725 -PRECURSORTYPE: M-H -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -150.8 370 -150.82001 1000 -238.98 50 -270.88 250 -300 680 - -NAME: afzelin -PRECURSORMZ: 431.1482442220052 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.07001 80 - -NAME: afzelin -PRECURSORMZ: 431.1482442220052 -PRECURSORTYPE: M-H -FORMULA: C21H20O10 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -227 120 -254.92999 1000 -267.01999 80 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0961151123047 -PRECURSORTYPE: M-H -FORMULA: C21H20O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -314.95999 1000 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0961151123047 -PRECURSORTYPE: M-H -FORMULA: C21H20O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ003998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -178.83 740 -213.87 80 -270.92999 1000 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0468226841518 -PRECURSORTYPE: M-H -FORMULA: C21H18O12 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -213 230 -240.92999 310 -256.91 1000 - -NAME: quercitrin -PRECURSORMZ: 447.1232346754808 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.8 160 -254.92999 260 -272.95001 120 -299.95999 1000 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0685093091882 -PRECURSORTYPE: M-H -FORMULA: C21H18O13 -Ontology: Flavonoid-3-O-glucuronides -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004014; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.83 1000 -256.92999 140 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.10402033879205 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.92999 1000 -449.14999 90 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.10402033879205 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -178.92 50 -258.98999 70 -271 360 -286.94 330 -314.92999 1000 -449.14999 70 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.1052715594952 -PRECURSORTYPE: M-H -FORMULA: C28H24O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -300.95001 1000 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.1052715594952 -PRECURSORTYPE: M-H -FORMULA: C28H24O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.82001 110 -300.95001 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.2416412353516 -PRECURSORTYPE: M-H -FORMULA: C36H36O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -575.12 980 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.2416412353516 -PRECURSORTYPE: M-H -FORMULA: C36H36O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -282.98001 70 -284.94 1000 -339.06 310 -575.12 190 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2438115658967 -PRECURSORTYPE: M-H -FORMULA: C39H50O25 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -298.94 460 -337.01001 70 -355.04001 250 -573.13 200 -609.19 840 -755.13 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2438115658967 -PRECURSORTYPE: M-H -FORMULA: C39H50O25 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -270.98001 710 -298.94 460 -325.01999 340 -343 250 -344.12 110 -373.12 90 -573.13 200 -609.19 840 -755.13 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1192398071289 -PRECURSORTYPE: M-H -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -296.97 300 -300.01999 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1192398071289 -PRECURSORTYPE: M-H -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -300.92001 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2157202148437 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -270.89999 220 -299.92999 1000 -342.98001 170 -573.07001 70 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.2157202148437 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -254.88 210 -270.89999 1000 -299.92999 990 -355.04001 70 -573.07001 70 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1421299984581 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.01001 60 -298.95001 50 -313.95999 1000 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1421299984581 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -241.82001 130 -242.89 250 -269.82001 800 -269.91 1000 -271.01001 380 -273.03 60 -298.10999 70 -299.94 700 -313.01999 130 -342.03 130 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.2333916558159 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -302.03 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.2333916558159 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -270.91 130 -298.94 70 -300.92999 110 -447.04999 1000 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.177839608028 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -226.99001 110 -282.94 400 -381.10001 190 -393.09 240 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.177839608028 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -254.89999 410 -256.98001 110 -284.94 1000 -308.95999 150 -338.98001 160 -429.01999 970 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.2009641585812 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.02 700 -285.04999 310 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2726353236607 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.03 500 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2726353236607 -PRECURSORTYPE: M-H -FORMULA: C34H42O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -254.92999 150 -256.01999 80 -298.95999 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.2281631158322 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -431.13 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.2281631158322 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.02 510 -327.07999 140 -431.13 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1721736128612 -PRECURSORTYPE: M-H -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -257.01001 80 -429.14001 750 -447.14999 220 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1721736128612 -PRECURSORTYPE: M-H -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -313.07999 140 -331.07999 290 -447.14999 220 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.0981597900391 -PRECURSORTYPE: M-H -FORMULA: C24H24O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -330.95001 70 -372.98001 1000 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.0981597900391 -PRECURSORTYPE: M-H -FORMULA: C24H24O13 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -180.84 70 -208.86 180 -270.94 180 -286.95001 110 -312.97 60 -314.92001 100 -315.95999 660 -330.01001 300 -330.98001 1000 -356.92999 190 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1610804966518 -PRECURSORTYPE: M-H -FORMULA: C28H32O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -287.04999 140 -313.03 210 -355.04999 80 -411.10001 70 -441.12 160 -477.07001 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1610804966518 -PRECURSORTYPE: M-H -FORMULA: C28H32O17 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -164.83 130 -270.92001 170 -298.92999 1000 -357.10001 100 -459.04001 280 -477.07001 230 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1792630282315 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.94 260 -313.95999 1000 -459.04001 130 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1792630282315 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -270.92001 730 -298.92001 1000 -300.03 60 -459.04001 180 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.205441792806 -PRECURSORTYPE: M-H -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.00999 170 -271.04001 230 -297.98999 610 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.205441792806 -PRECURSORTYPE: M-H -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.00999 170 -256.04001 60 -282.95001 570 -283.87 640 -353.09 230 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.2073847452799 -PRECURSORTYPE: M-H -FORMULA: C32H38O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.92999 770 -272.01999 110 -355.04001 80 -445.03 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2627727801984 -PRECURSORTYPE: M-H -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.94 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2627727801984 -PRECURSORTYPE: M-H -FORMULA: C33H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.94 1000 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2332153320312 -PRECURSORTYPE: M-H -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -270.91 1000 -313.01999 270 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2332153320312 -PRECURSORTYPE: M-H -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -164.84 60 -298.92001 110 -314.95999 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.2336704799108 -PRECURSORTYPE: M-H -FORMULA: C34H42O22 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -286.01999 100 -315.04999 140 -329.06 660 -343.07999 120 -369.10999 110 -519.17999 140 -639.25 160 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.2336704799108 -PRECURSORTYPE: M-H -FORMULA: C34H42O22 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -285.98001 60 -287.04001 340 -302.04999 430 -315.04001 140 -317.09 80 -329.97 820 -345 1000 -519.17999 50 -636.22998 90 -651.16998 650 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1123589409722 -PRECURSORTYPE: M-H -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -296.98999 1000 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1123589409722 -PRECURSORTYPE: M-H -FORMULA: C28H24O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.83 190 -300.92999 1000 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.2101515166613 -PRECURSORTYPE: M-H -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -254.98 330 -282.98999 700 -407.12 200 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.2101515166613 -PRECURSORTYPE: M-H -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -254.92999 190 -254.99001 420 -282.88 1000 -284 230 -407.12 120 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.1253479003906 -PRECURSORTYPE: M-H -FORMULA: C34H40O19 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -254.91 70 -283.92001 120 -607.12 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.1664499136118 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.00999 140 -282.98999 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.1664499136118 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -192.92999 50 -282.91 1000 -284.01999 80 -413.03 450 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.2091768704928 -PRECURSORTYPE: M-H -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -314.95999 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.2091768704928 -PRECURSORTYPE: M-H -FORMULA: C28H32O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.91 140 -272.01001 70 -299.94 840 -314.95999 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.19873046875 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -300.94 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.19873046875 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.82001 160 -300.94 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.14089133522725 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.94 60 -329.95999 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.14089133522725 -PRECURSORTYPE: M-H -FORMULA: C22H22O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -208.86 250 -270.89001 240 -286.89999 320 -312.94 280 -314.89001 850 -329.95999 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1525009617661 -PRECURSORTYPE: M-H -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004139; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -282.95001 100 -429.03 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1525009617661 -PRECURSORTYPE: M-H -FORMULA: C26H28O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004140; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.91 680 -282.95001 100 -326.95999 130 -429.03 1000 - -NAME: myricitrin -PRECURSORMZ: 463.09708404541016 -PRECURSORTYPE: M-H -FORMULA: C21H20O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -315.98001 1000 - -NAME: myricitrin -PRECURSORMZ: 463.09708404541016 -PRECURSORTYPE: M-H -FORMULA: C21H20O12 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.81 80 -178.84 310 -270.92999 1000 -287.91 100 - -NAME: Quercetin 3-O-malonylglucoside -PRECURSORMZ: 548.8998825485642 -PRECURSORTYPE: M-H -FORMULA: C24H22O15 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: NBQPHANHNTWDML-UJKBSQBPSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -178.83 90 -255.02 50 -300.92999 1000 -462.95999 90 - -NAME: guajavarin -PRECURSORMZ: 433.08282877604165 -PRECURSORTYPE: M-H -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -178.92999 1000 - -NAME: guajavarin -PRECURSORMZ: 433.08282877604165 -PRECURSORTYPE: M-H -FORMULA: C20H18O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -178.82001 80 -253.92999 70 -270.92999 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1221.6108823029892 -PRECURSORTYPE: M-H -FORMULA: C58H94O27 -Ontology: Triterpene saponins -INCHIKEY: CQUSHZSCDGSFBF-WQCRFNKMSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -423.19 90 -483.14001 640 -555.22998 100 -1059.57996 60 -1075.44995 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1221.6108823029892 -PRECURSORTYPE: M-H -FORMULA: C58H94O27 -Ontology: Triterpene saponins -INCHIKEY: CQUSHZSCDGSFBF-WQCRFNKMSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -504.35999 100 -545.38 210 -665.35999 420 -707.33002 580 -1059.57996 60 -1075.44995 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.4642010857077 -PRECURSORTYPE: M-H -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.34 1000 -541.31 260 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.4642010857077 -PRECURSORTYPE: M-H -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -423.32001 200 -469.34 320 -571.34003 1000 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.548994584517 -PRECURSORTYPE: M-H -FORMULA: C46H74O16 -Ontology: Triterpenoids -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -471.32999 120 -585.37 100 -749.40997 1000 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.548994584517 -PRECURSORTYPE: M-H -FORMULA: C46H74O16 -Ontology: Triterpenoids -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -471.29999 640 -603.34003 1000 -731.40002 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.6577084189967 -PRECURSORTYPE: M-H -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -453.29999 1000 -551.33002 230 -596.39001 100 -731.41998 640 -793.44 180 -893.53998 200 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.6577084189967 -PRECURSORTYPE: M-H -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -439.35001 200 -439.42001 90 -454.31 870 -483.23001 150 -569.34998 770 -587.40997 310 -596.39001 150 -731.41998 1000 -793.44 280 -893.53998 320 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.6287333170573 -PRECURSORTYPE: M-H -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -453.32999 590 -551.39001 140 -569.39001 1000 -865.48999 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.6287333170573 -PRECURSORTYPE: M-H -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -523.32001 330 -551.39001 140 -569.39001 1000 -611.40997 50 -683.46002 460 -847.48999 800 -865.48999 80 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.6830444335938 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -793.45001 1000 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.6830444335938 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -455.32001 720 -483.32001 1000 -537.37 540 -551.34998 430 -569.38 310 -595.28003 140 -613.32001 320 -631.39001 330 -731.44 380 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4083612615412 -PRECURSORTYPE: M-H -FORMULA: C38H64O17 -Ontology: Diterpene glycosides -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -629.27002 1000 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4083612615412 -PRECURSORTYPE: M-H -FORMULA: C38H64O17 -Ontology: Diterpene glycosides -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -627.33002 920 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.4224800441576 -PRECURSORTYPE: M-H -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -455.32999 1000 -527.34003 80 -551.34003 50 -571.31 90 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.4224800441576 -PRECURSORTYPE: M-H -FORMULA: C36H56O9 -Ontology: Triterpene saponins -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -453.29999 920 -509.32999 1000 -551.34003 580 -571.31 900 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1219.5168050130208 -PRECURSORTYPE: M-H -FORMULA: C59H96O26 -Ontology: Triterpene saponins -INCHIKEY: SADMZZOVORDXCH-ZMEMNUANSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -643.34003 240 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1219.5168050130208 -PRECURSORTYPE: M-H -FORMULA: C59H96O26 -Ontology: Triterpene saponins -INCHIKEY: SADMZZOVORDXCH-ZMEMNUANSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OC(CO)C(O)C(OC%10OC(CO)C(O)C(O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -455.29999 1000 -601.34998 450 -615.39001 150 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.5973597935267 -PRECURSORTYPE: M-H -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: GIGFPDQFYRZAOT-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OCC(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -601.45001 70 -1159.42004 1000 - -NAME: [5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1321.5973597935267 -PRECURSORTYPE: M-H -FORMULA: C63H102O29 -Ontology: Triterpene saponins -INCHIKEY: GIGFPDQFYRZAOT-KJPOGGLGSA-N -SMILES: O=C(OC1OC(CO)C(OC2OCC(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(C)C(OC%10OC(CO)C(O)C(OC%11OCC(O)C(O)C%11O)C%10O)C(O)C9O)C(C)(C)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -455.29001 290 -601.38 210 -733.40002 1000 -813.26001 850 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5446142578126 -PRECURSORTYPE: M-H -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -425.31 60 -437.29999 250 -457.29001 450 -553.41998 70 -598.38 60 -615.34998 1000 -795.38 410 -796.34998 110 -922.77002 210 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5446142578126 -PRECURSORTYPE: M-H -FORMULA: C48H78O18 -Ontology: Triterpene saponins -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -425.31 60 -597.26001 430 -598.38 60 -615.34998 1000 -795.38 410 -796.34998 110 -922.77002 210 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5865097045898 -PRECURSORTYPE: M-H -FORMULA: C48H78O17 -Ontology: Triterpene saponins -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -509.34 1000 -863.45001 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5865097045898 -PRECURSORTYPE: M-H -FORMULA: C48H78O17 -Ontology: Triterpene saponins -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -405.32001 60 -423.26999 280 -439.28 1000 -441.32001 380 -479.42001 70 -509.31 790 -717.38 90 -863.45001 270 -906.42999 110 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.4865493774414 -PRECURSORTYPE: M-H -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -569.41998 780 -613.40997 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.4865493774414 -PRECURSORTYPE: M-H -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -437.29999 90 -456.32999 150 -569.41998 1000 -587.41998 160 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.5185004340278 -PRECURSORTYPE: M-H -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-JTABRCNJSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -677.34998 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,6aR,6bS,8aS,14bR)-4-carboxy-8a-[(2R,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.5185004340278 -PRECURSORTYPE: M-H -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-JTABRCNJSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -425.23001 140 -483.26999 240 -501.26001 1000 -821.38 50 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3540344238281 -PRECURSORTYPE: M-H -FORMULA: C36H58O10 -Ontology: Triterpene saponins -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -485.29001 1000 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3540344238281 -PRECURSORTYPE: M-H -FORMULA: C36H58O10 -Ontology: Triterpene saponins -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -423.38 180 -455.39001 1000 -469.38 940 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5989641462054 -PRECURSORTYPE: M-H -FORMULA: C47H76O16 -Ontology: Triterpene saponins -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -439.35001 170 -509.35001 1000 -749.47998 100 -876.40002 50 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5989641462054 -PRECURSORTYPE: M-H -FORMULA: C47H76O16 -Ontology: Triterpene saponins -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -423.26999 90 -439.31 280 -441.32999 140 -508.35001 60 -509.35001 1000 -581.31 120 -599.40002 100 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4298767089844 -PRECURSORTYPE: M-H -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -485.35001 60 -603.39001 1000 -629.40002 360 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4298767089844 -PRECURSORTYPE: M-H -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -471.32001 1000 -585.39001 970 -603.39001 490 -629.40002 190 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.6200358072917 -PRECURSORTYPE: M-H -FORMULA: C56H88O26 -Ontology: Triterpene saponins -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -425.38 70 -500.78 70 -631.31 60 -687.46002 100 -1115.56006 1000 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.6200358072917 -PRECURSORTYPE: M-H -FORMULA: C56H88O26 -Ontology: Triterpene saponins -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -501.34 1000 -525.34998 120 -543.33002 230 -1115.56006 270 -1116.60999 80 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.7121291387648 -PRECURSORTYPE: M-H -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -555.28998 60 -615.22998 500 -1117.57996 120 -1131.65002 170 -1207.55005 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.7121291387648 -PRECURSORTYPE: M-H -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -503.42001 50 -503.44 90 -615.22998 500 -811.51001 70 -1117.57996 120 -1191.64001 110 -1207.55005 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.5500165153952 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -587.42999 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.5500165153952 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -587.42999 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.5272827148438 -PRECURSORTYPE: M-H -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -529.37 110 -601.39001 950 -619.42999 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.5272827148438 -PRECURSORTYPE: M-H -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -449.28 60 -455.29001 50 -467.29999 60 -601.39001 950 -619.42999 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.2551244870581 -PRECURSORTYPE: M-H -FORMULA: C36H56O10 -Ontology: Triterpene saponins -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.42001 160 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.7343581627156 -PRECURSORTYPE: M-H -FORMULA: C68H110O32 -Ontology: Triterpene saponins -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -687.29999 220 -763.44 670 -1141.59998 60 -1173.62 160 -1215.64001 340 -1291.54004 1000 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.7343581627156 -PRECURSORTYPE: M-H -FORMULA: C68H110O32 -Ontology: Triterpene saponins -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -455.42001 510 -599.53998 120 -617.45001 200 -687.29999 150 -749.33002 290 -763.40997 640 -764.65997 260 -937.58002 130 -1173.51001 80 -1174.67004 90 -1215.67004 290 -1287.68005 120 -1291.54004 670 -1305.56995 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.4011519582648 -PRECURSORTYPE: M-H -FORMULA: C36H56O12 -Ontology: Triterpene saponins -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -499.28 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.4011519582648 -PRECURSORTYPE: M-H -FORMULA: C36H56O12 -Ontology: Triterpene saponins -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -499.26001 100 -517.28998 1000 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.2155818760953 -PRECURSORTYPE: M-H -FORMULA: C36H58O10 -Ontology: Triterpenoids -INCHIKEY: CUOZRGBQTOSWAY-IFBFNMMESA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -425.38 480 -469.39001 90 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.3249806123621 -PRECURSORTYPE: M-H -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -713.34003 160 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.3249806123621 -PRECURSORTYPE: M-H -FORMULA: C42H66O15 -Ontology: Triterpene saponins -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -603.37 1000 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.4399462890625 -PRECURSORTYPE: M-H -FORMULA: C42H66O14 -Ontology: Triterpene saponins -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -569.38 950 -569.46997 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.376838684082 -PRECURSORTYPE: M-H -FORMULA: C36H56O12 -Ontology: Triterpenoids -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -517.28003 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.376838684082 -PRECURSORTYPE: M-H -FORMULA: C36H56O12 -Ontology: Triterpenoids -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -437.28 640 -455.26001 780 -473.32001 1000 -499.31 910 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.6788330078125 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -793.40997 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.6788330078125 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -437.29999 90 -437.32001 220 -483.26999 1000 -537.34003 190 -551.37 340 -613.33002 280 -731.42999 130 -731.51001 210 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.4740774972098 -PRECURSORTYPE: M-H -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -332.97 550 -627.31 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.4740774972098 -PRECURSORTYPE: M-H -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -174.85001 360 -332.97 330 -583.40002 90 -627.31 560 -759.39001 1000 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4743041992188 -PRECURSORTYPE: M-H -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -611.38 160 -735.42999 60 -779.37 1000 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4743041992188 -PRECURSORTYPE: M-H -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -471.29001 60 -471.32001 240 -583.34003 260 -627.48999 80 -671.33002 200 -735.42999 60 -779.37 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.4287850516183 -PRECURSORTYPE: M-H -FORMULA: C36H56O11 -Ontology: Triterpene saponins -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -439.28 450 -457.32001 1000 -497.29999 130 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4983825683594 -PRECURSORTYPE: M-H -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -483.32999 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4983825683594 -PRECURSORTYPE: M-H -FORMULA: C42H66O16 -Ontology: Triterpene saponins -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -439.26001 160 -457.31 1000 -484.32001 640 - -NAME: 2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1145.5224938025842 -PRECURSORTYPE: M-H -FORMULA: C51H86O28 -Ontology: Terpene glycosides -INCHIKEY: PAUOGYOKNANFIB-IRXKVGRSSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -853.34998 1000 - -NAME: 2-[6-[2-[(2E,6E,10E)-12-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6,10-trienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1145.5224938025842 -PRECURSORTYPE: M-H -FORMULA: C51H86O28 -Ontology: Terpene glycosides -INCHIKEY: PAUOGYOKNANFIB-IRXKVGRSSA-N -SMILES: OCC1OC(OCC=C(C)CCC=C(C)CCC=C(C)COC2OC(CO)C(O)C(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)C2O)C(O)C(OC5OC(C)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -561.34003 240 -673.39001 60 -707.31 610 -853.34998 1000 - -NAME: 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 311.17535468207467 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: JAFYVMQCMOZABG-TVKJYDDYSA-N -SMILES: O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.92 1000 -247.07001 80 - -NAME: 1-[2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone -PRECURSORMZ: 311.17535468207467 -PRECURSORTYPE: M-H -FORMULA: C15H20O7 -Ontology: Phenolic glycosides -INCHIKEY: JAFYVMQCMOZABG-TVKJYDDYSA-N -SMILES: O=C(C=1C(OC2OC(CO)C(O)C(O)C2O)=CC=CC1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -169.91 500 -196.92999 990 -247.07001 1000 -267.13 310 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.1095150678586 -PRECURSORTYPE: M-H -FORMULA: C16H18O5 -Ontology: Macrolides and analogues -INCHIKEY: AVIRMQMUBGNCKS-GQCTYLIASA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -149 320 -189.07001 330 -221.12 250 -229.02 960 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.1095150678586 -PRECURSORTYPE: M-H -FORMULA: C16H18O5 -Ontology: Macrolides and analogues -INCHIKEY: AVIRMQMUBGNCKS-GQCTYLIASA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -174.94 130 -189.94 280 -245.00999 1000 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.0941958220109 -PRECURSORTYPE: M-H -FORMULA: C17H18O5 -Ontology: Diphenylmethanes -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -149 1000 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.0941958220109 -PRECURSORTYPE: M-H -FORMULA: C17H18O5 -Ontology: Diphenylmethanes -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.95 230 -134.94 310 -149 1000 - -NAME: [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate -PRECURSORMZ: 859.1421915690104 -PRECURSORTYPE: M-H -FORMULA: C37H32O24 -Ontology: Tannins -INCHIKEY: YMFLMFCNFNRUFO-MGDWAEGFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -657.08002 1000 - -NAME: [(2S,3R,4S,5R,6R)-5-hydroxy-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-(2-methoxy-2-oxoethyl)benzoate -PRECURSORMZ: 859.1421915690104 -PRECURSORTYPE: M-H -FORMULA: C37H32O24 -Ontology: Tannins -INCHIKEY: YMFLMFCNFNRUFO-MGDWAEGFSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3CC(=O)OC)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -447.03 90 -465.03 80 -617.04999 250 -657.04999 1000 - -NAME: 4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol -PRECURSORMZ: 323.17961652888806 -PRECURSORTYPE: M-H -FORMULA: C20H20O4 -Ontology: Isoflavanols -INCHIKEY: LBZMXGLPRHGPRE-UHFFFAOYSA-N -SMILES: OC1=CC=C(C(O)=C1)C2COC=3C(=CC=C4OC(C(=C)C)CC43)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -108.93 710 -174.98 490 -189.09 60 -253.05 300 -267.07001 100 -279.06 430 -295.07001 150 -305.06 1000 - -NAME: 4-(8-prop-1-en-2-yl-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-3-yl)benzene-1,3-diol -PRECURSORMZ: 323.17961652888806 -PRECURSORTYPE: M-H -FORMULA: C20H20O4 -Ontology: Isoflavanols -INCHIKEY: LBZMXGLPRHGPRE-UHFFFAOYSA-N -SMILES: OC1=CC=C(C(O)=C1)C2COC=3C(=CC=C4OC(C(=C)C)CC43)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -108.93 1000 -189.09 90 -267.07001 140 -279.06 600 -295.07001 210 - -NAME: 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one -PRECURSORMZ: 251.1205517905099 -PRECURSORTYPE: M-H -FORMULA: C15H24O3 -Ontology: Guaianes -INCHIKEY: TXIKNNOOLCGADE-UHFFFAOYSA-N -SMILES: O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.01 140 -111.03 390 -177.12 60 -193.09 720 - -NAME: 3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one -PRECURSORMZ: 251.1205517905099 -PRECURSORTYPE: M-H -FORMULA: C15H24O3 -Ontology: Guaianes -INCHIKEY: TXIKNNOOLCGADE-UHFFFAOYSA-N -SMILES: O=C1C(=C(C)C)CC2C(CCC2(O)C)C(O)(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.03 80 -186.85001 1000 -193.09 150 - -NAME: batatasin III -PRECURSORMZ: 243.11487477620443 -PRECURSORTYPE: M-H -FORMULA: C15H16O3 -Ontology: Stilbenes -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.95 1000 -169.06 90 -187.08 140 -215.07001 280 - -NAME: batatasin III -PRECURSORMZ: 243.11487477620443 -PRECURSORTYPE: M-H -FORMULA: C15H16O3 -Ontology: Stilbenes -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.95 1000 -169.06 90 -184.06 430 -187.08 140 -215.07001 280 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.04980032784596 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: Neoflavans -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -243 1000 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.04980032784596 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: Neoflavans -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -174.98 70 -176.91 120 -197.97 200 -199.97 250 -212.95 150 -217 140 -225.99001 380 -241.99001 1000 -269.03 180 - -NAME: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid -PRECURSORMZ: 281.1249507023738 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: QYINOGPWFQBOJX-MDZDMXLPSA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)CO)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -171.02 320 -201.03 480 -215.07001 330 -235.12 1000 -262.07001 110 - -NAME: (4E)-8-hydroxy-4-(1-hydroxypropan-2-ylidene)-10-oxatricyclo[7.2.1.0?,?]dodecane-8-carboxylic acid -PRECURSORMZ: 281.1249507023738 -PRECURSORTYPE: M-H -FORMULA: C15H22O5 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: QYINOGPWFQBOJX-MDZDMXLPSA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)CO)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -187.03 160 -189.02 200 -201.02 290 -217.02 1000 -235.12 320 - -NAME: Roquefortine C -PRECURSORMZ: 388.22355763505146 -PRECURSORTYPE: M-H -FORMULA: C22H23N5O2 -Ontology: Pyrroloindoles -INCHIKEY: SPWSUFUPTSJWNG-LIMLNZRCSA-N -SMILES: O=C1C(N=C(O)C2N1C3NC=4C=CC=CC4C3(C2)C(C=C)(C)C)=CC5=CN=CN5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -189.94 1000 - -NAME: (2R,3S,4S,9R,12R,13R,14S,15R,16R,17S)-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-6-en-11-one -PRECURSORMZ: 397.16701253255206 -PRECURSORTYPE: M-H -FORMULA: C20H30O8 -Ontology: Quassinoids -INCHIKEY: KHGBORGCCDJDRD-RLFHBHCYSA-N -SMILES: O=C1OC2CC3=C(C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -350.13 50 -361.17999 200 - -NAME: (2R,3S,4S,9R,12R,13R,14S,15R,16R,17S)-3,4,12,13,15,16-hexahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-6-en-11-one -PRECURSORMZ: 397.16701253255206 -PRECURSORTYPE: M-H -FORMULA: C20H30O8 -Ontology: Quassinoids -INCHIKEY: KHGBORGCCDJDRD-RLFHBHCYSA-N -SMILES: O=C1OC2CC3=C(C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -305.17001 80 -360.17001 130 -361.14999 390 - -NAME: astilbin -PRECURSORMZ: 449.0795555114746 -PRECURSORTYPE: M-H -FORMULA: C21H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZROGCCBNZBKLEL-MPRHSVQHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -176.95 1000 - -NAME: astilbin -PRECURSORMZ: 449.0795555114746 -PRECURSORTYPE: M-H -FORMULA: C21H22O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZROGCCBNZBKLEL-MPRHSVQHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -174.94 1000 -198.94 340 -216.96001 120 -284.45001 60 -301.98999 100 - -NAME: 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one -PRECURSORMZ: 330.9631952082069 -PRECURSORTYPE: M-H -FORMULA: C19H24O5 -Ontology: Azaphilones -INCHIKEY: AROQRNPRGIWLRE-CGJKORLASA-N -SMILES: O=C1C=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -287.14001 100 -299.12 90 - -NAME: 7,8-dihydroxy-3-[(1E,3E)-7-hydroxy-3,5-dimethylhepta-1,3-dienyl]-7-methyl-8H-isochromen-6-one -PRECURSORMZ: 330.9631952082069 -PRECURSORTYPE: M-H -FORMULA: C19H24O5 -Ontology: Azaphilones -INCHIKEY: AROQRNPRGIWLRE-CGJKORLASA-N -SMILES: O=C1C=C2C=C(OC=C2C(O)C1(O)C)C=CC(=CC(C)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -287.14001 100 -299.12 90 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1182474485585 -PRECURSORTYPE: M-H -FORMULA: C15H17NO4 -Ontology: Alkyl-phenylketones -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -121.05 370 - -NAME: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 1181.4901344992898 -PRECURSORTYPE: M-H -FORMULA: C57H82O26 -Ontology: Oligosaccharides -INCHIKEY: ZYVSOIYQKUDENJ-YVQLHGKOSA-N -SMILES: O=C(OC1C(OC(OC=2C=C3C=C4C(C(=O)C(OC5OC(C)C(O)C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)C)C(O)(C)C7)C6)C5)C(C4)C(OC)C(=O)C(O)C(O)C)=C(O)C3=C(O)C2C)CC1OC8OC(C)C(OC)C(O)C8)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1033.42004 1000 - -NAME: [(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-4-[(2S,4R,5S,6R)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 1181.4901344992898 -PRECURSORTYPE: M-H -FORMULA: C57H82O26 -Ontology: Oligosaccharides -INCHIKEY: ZYVSOIYQKUDENJ-YVQLHGKOSA-N -SMILES: O=C(OC1C(OC(OC=2C=C3C=C4C(C(=O)C(OC5OC(C)C(O)C(OC6OC(C)C(O)C(OC7OC(C)C(OC(=O)C)C(O)(C)C7)C6)C5)C(C4)C(OC)C(=O)C(O)C(O)C)=C(O)C3=C(O)C2C)CC1OC8OC(C)C(OC)C(O)C8)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -586.15002 290 -717.22998 80 -1033.42004 1000 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate -PRECURSORMZ: 1139.5028228759766 -PRECURSORTYPE: M-H -FORMULA: C55H80O25 -Ontology: Oligosaccharides -INCHIKEY: DWKUSIQEYCEKNA-PGYZNXCJSA-N -SMILES: O=C(OC1C(OC(OC2CC(OC(C)C2O)OC3CC(OC4C(=O)C5=C(O)C6=C(O)C(=C(OC7OC(C)C(OC)C(OC8OC(C)C(O)C(O)C8)C7)C=C6C=C5CC4C(OC)C(=O)C(O)C(O)C)C)OC(C)C3O)CC1(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -990.87 1000 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] acetate -PRECURSORMZ: 1139.5028228759766 -PRECURSORTYPE: M-H -FORMULA: C55H80O25 -Ontology: Oligosaccharides -INCHIKEY: DWKUSIQEYCEKNA-PGYZNXCJSA-N -SMILES: O=C(OC1C(OC(OC2CC(OC(C)C2O)OC3CC(OC4C(=O)C5=C(O)C6=C(O)C(=C(OC7OC(C)C(OC)C(OC8OC(C)C(O)C(O)C8)C7)C=C6C=C5CC4C(OC)C(=O)C(O)C(O)C)C)OC(C)C3O)CC1(O)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -268.97 630 -586.16998 1000 -675.15997 240 -990.87 210 - -NAME: 4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid -PRECURSORMZ: 325.14772058705813 -PRECURSORTYPE: M+Na -FORMULA: C15H22N2O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: SYGQXRLXOOXDRP-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC(N)C(O)=NC(C)C(O)C12C(=O)C=CCC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -261.16 140 - -NAME: 4-amino-2-hydroxy-5-[[1-hydroxy-1-(5-oxo-6-bicyclo[4.1.0]hept-3-enyl)propan-2-yl]amino]-5-oxopentanoic acid -PRECURSORMZ: 325.14772058705813 -PRECURSORTYPE: M+Na -FORMULA: C15H22N2O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: SYGQXRLXOOXDRP-UHFFFAOYSA-N -SMILES: O=C(O)C(O)CC(N)C(O)=NC(C)C(O)C12C(=O)C=CCC2C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -142.97 510 -161.03999 730 -217.06 380 -289.07999 240 - -NAME: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one -PRECURSORMZ: 166.05509501490099 -PRECURSORTYPE: M-H -FORMULA: C9H13NO2 -Ontology: Tetrahydropyridines -INCHIKEY: ZVVZLQBYQRVNQJ-UHFFFAOYSA-N -SMILES: O=C(C=1C(=O)CC(NC1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -83.04 70 -107.95 1000 -122.06 110 -147.96001 850 - -NAME: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one -PRECURSORMZ: 166.05509501490099 -PRECURSORTYPE: M-H -FORMULA: C9H13NO2 -Ontology: Tetrahydropyridines -INCHIKEY: ZVVZLQBYQRVNQJ-UHFFFAOYSA-N -SMILES: O=C(C=1C(=O)CC(NC1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -83.04 70 -107.95 1000 -122.06 110 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2538452148438 -PRECURSORTYPE: M-H -FORMULA: C33H38N6O10 -Ontology: Oligopeptides -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -594.19 1000 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2538452148438 -PRECURSORTYPE: M-H -FORMULA: C33H38N6O10 -Ontology: Oligopeptides -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -438.10999 890 -594.19 1000 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.5479514382102 -PRECURSORTYPE: M-H -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: KHQMXKRETWUVJU-XCXJUXRBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C(=O)CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -453.41 360 -455.29999 1000 -763.41998 520 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bS)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,13,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.5479514382102 -PRECURSORTYPE: M-H -FORMULA: C47H74O17 -Ontology: Triterpene saponins -INCHIKEY: KHQMXKRETWUVJU-XCXJUXRBSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4C(=O)CC5=C6CC(C)(C)CC(O)C6(C)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -409.39001 50 -437.26999 610 -450.32999 140 -455.29999 1000 -479.39999 60 -497.35999 710 -522.38 70 -551.42999 240 -569.38 470 -763.41998 520 - -NAME: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 645.414110950588 -PRECURSORTYPE: M-H -FORMULA: C32H54O13 -Ontology: Diterpene glycosides -INCHIKEY: QIOMMMCQFIBVKA-PPQBIMEKSA-N -SMILES: OCC1OC(OCC=C(C)CCC2C(=C)CCC3C(C)(COC4OC(CO)C(O)C(O)C4O)C(O)CCC23C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -465.17999 200 -483.23001 1000 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.06967973709106 -PRECURSORTYPE: M-H -FORMULA: C20H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -137 140 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.06967973709106 -PRECURSORTYPE: M-H -FORMULA: C20H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -137.00999 160 -187.06 690 -255.09 360 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl acetate -PRECURSORMZ: 367.0420944213867 -PRECURSORTYPE: M-H -FORMULA: C18H24O8 -Ontology: Butenolides -INCHIKEY: OPAWQGXUUDQIPB-SFNIKPSXSA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C)C2=C1COC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -231.07001 270 - -NAME: (1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.0?,?]tetradeca-2,6-dien-8-yl acetate -PRECURSORMZ: 367.0420944213867 -PRECURSORTYPE: M-H -FORMULA: C18H24O8 -Ontology: Butenolides -INCHIKEY: OPAWQGXUUDQIPB-SFNIKPSXSA-N -SMILES: O=C1OC2=CC3(OC(O)(CC3)C(O)(C)CC(OC(=O)C)C2=C1COC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -176.03 60 -231.08 890 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.2184991836548 -PRECURSORTYPE: M-H -FORMULA: C21H26O5 -Ontology: Meta,meta-bridged biphenyls -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -227.16 130 -299.07001 470 -327.07999 1000 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0603156456581 -PRECURSORTYPE: M-H -FORMULA: C14H14O6 -Ontology: Chromones -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -204.98 1000 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0603156456581 -PRECURSORTYPE: M-H -FORMULA: C14H14O6 -Ontology: Chromones -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.02 610 -202.96001 1000 - -NAME: 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 455.2560339355469 -PRECURSORTYPE: M-H -FORMULA: C25H28O8 -Ontology: 3'-prenylated flavanones -INCHIKEY: LNFRDRVVARCALE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -309.12 270 -381.19 980 - -NAME: 2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enoxy)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 455.2560339355469 -PRECURSORTYPE: M-H -FORMULA: C25H28O8 -Ontology: 3'-prenylated flavanones -INCHIKEY: LNFRDRVVARCALE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC(OCC=C(C)C)=C4OC(C)(C)C(O)C(O)C4=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -297.10001 80 -325.16 80 -352.07999 1000 -381.19 220 - -NAME: hypericin -PRECURSORMZ: 503.1413065592448 -PRECURSORTYPE: M-H -FORMULA: C30H16O8 -Ontology: Benzopyrenes -INCHIKEY: BTXNYTINYBABQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -459.14001 210 -503.12 1000 - -NAME: hypericin -PRECURSORMZ: 503.1413065592448 -PRECURSORTYPE: M-H -FORMULA: C30H16O8 -Ontology: Benzopyrenes -INCHIKEY: BTXNYTINYBABQR-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C=3C=4C(O)=CC(O)=C5C(=O)C6=C(O)C=C(C7=C6C(C54)=C(C23)C8=C1C(O)=CC(=C87)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -459.07999 60 -503.07001 650 -503.12 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2370716441761 -PRECURSORTYPE: M-H -FORMULA: C36H36O18 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: LSMKTLJKBSXMMR-YQBWYNSVSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=C(O)C5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.95 380 -300 1000 -429.04999 140 -591.15002 160 - -NAME: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid -PRECURSORMZ: 261.11068267822264 -PRECURSORTYPE: M-H -FORMULA: C12H22O6 -Ontology: Medium-chain fatty acids -INCHIKEY: BQRISQXLSXCXSC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)OCC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.99 1000 - -NAME: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid -PRECURSORMZ: 261.11068267822264 -PRECURSORTYPE: M-H -FORMULA: C12H22O6 -Ontology: Medium-chain fatty acids -INCHIKEY: BQRISQXLSXCXSC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)OCC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.99 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1643803914388 -PRECURSORTYPE: M-H -FORMULA: C30H26O13 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -256.97 500 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1643803914388 -PRECURSORTYPE: M-H -FORMULA: C30H26O13 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.95999 1000 - -NAME: 7-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 560.8798889599258 -PRECURSORTYPE: M-H -FORMULA: C27H30O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: TUUBGLDJKKCMRH-NNNVMGKSSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid -PRECURSORMZ: 523.3126555798101 -PRECURSORTYPE: M-H -FORMULA: C28H44O9 -Ontology: Very long-chain fatty acids -INCHIKEY: YKAQENKKQWMYFZ-SLELSECNSA-N -SMILES: O=C(O)C(O)C(O)C=CCC(O)C=CC(C)C(O)C(=CC(C)C(O)C(=CC(C(=O)O)CC(=CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -167.10001 60 -215.14 140 -355.10999 500 -429.17999 70 -479.26001 1000 - -NAME: (3E,7E,11E,15E)-5,9,13,17,18-pentahydroxy-4,6,8,10-tetramethyl-2-[(E)-2-methylbut-2-enyl]nonadeca-3,7,11,15-tetraenedioic acid -PRECURSORMZ: 523.3126555798101 -PRECURSORTYPE: M-H -FORMULA: C28H44O9 -Ontology: Very long-chain fatty acids -INCHIKEY: YKAQENKKQWMYFZ-SLELSECNSA-N -SMILES: O=C(O)C(O)C(O)C=CCC(O)C=CC(C)C(O)C(=CC(C)C(O)C(=CC(C(=O)O)CC(=CC)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -167.10001 60 -215.14 140 -337.20999 110 -429.17999 70 -447.23999 250 -479.26001 1000 - -NAME: 8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadec-13(18)-ene-3,17-dione -PRECURSORMZ: 375.22523839613973 -PRECURSORTYPE: M-H -FORMULA: C21H28O6 -Ontology: Naphthopyrans -INCHIKEY: OYBHLUBLZHVTKK-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C(=O)C5OC5C4(C)C)(C)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -245.13 100 -287.17999 120 -289.14999 210 -313.10999 1000 - -NAME: 8-hydroxy-2,7,7,11,15-pentamethyl-5,12,16-trioxapentacyclo[9.8.0.0?,?.0?,?.0??,??]nonadec-13(18)-ene-3,17-dione -PRECURSORMZ: 375.22523839613973 -PRECURSORTYPE: M-H -FORMULA: C21H28O6 -Ontology: Naphthopyrans -INCHIKEY: OYBHLUBLZHVTKK-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C(=O)C5OC5C4(C)C)(C)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.14 60 -245.13 140 -287.17999 150 -289.14999 280 -303.17999 360 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1837447317023 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Coumarin glycosides -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.98001 420 -271.01001 110 -283.95999 1000 - -NAME: (Z)-3-(4-hydroxyphenyl)-N-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide -PRECURSORMZ: 379.1910390218099 -PRECURSORTYPE: M-H -FORMULA: C22H24N2O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PYVBFDCHJDMSMM-MFUUIURDSA-N -SMILES: OC(=NCCCCN=C(O)C=CC1=CC=C(O)C=C1)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -216.03999 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 563.214106968471 -PRECURSORTYPE: M-H -FORMULA: C30H28O11 -Ontology: Flavonoid O-glycosides -INCHIKEY: FCYCVETXTGWXBR-CMUGPJGNSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C=CC(=O)C3=CC=C(O)C=C3O)C=C2)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -118.94 1000 -246.95 380 - -NAME: 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one -PRECURSORMZ: 309.14123153686523 -PRECURSORTYPE: M-H -FORMULA: C19H18O4 -Ontology: Phenanthrols -INCHIKEY: FDVOVSCQDWKKHH-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(O)C3=CC=C4C(=C13)C(O)CC(C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -265.12 60 -281.04999 1000 - -NAME: 1,7,8-trihydroxy-3-methyl-2,3,4,7-tetrahydro-1H-benzo[a]anthracen-12-one -PRECURSORMZ: 309.14123153686523 -PRECURSORTYPE: M-H -FORMULA: C19H18O4 -Ontology: Phenanthrols -INCHIKEY: FDVOVSCQDWKKHH-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(O)C3=CC=C4C(=C13)C(O)CC(C)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -273.01001 150 -281.04999 1000 - -NAME: 14-(hydroxymethyl)-5,9-dimethyl-15-oxapentacyclo[11.3.1.0?,??.0?,?.0??,??]heptadecane-5-carboxylic acid -PRECURSORMZ: 333.20796820457946 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: VUKHFRDPHIDEAW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC23)C5(OC54)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.17999 120 -288.23001 120 -303.22 1000 - -NAME: 14-(hydroxymethyl)-5,9-dimethyl-15-oxapentacyclo[11.3.1.0?,??.0?,?.0??,??]heptadecane-5-carboxylic acid -PRECURSORMZ: 333.20796820457946 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Kaurane diterpenoids -INCHIKEY: VUKHFRDPHIDEAW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC23)C5(OC54)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.17999 120 -288.23001 120 -303.22 1000 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.101803734189 -PRECURSORTYPE: M-H -FORMULA: C20H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -178.92999 1000 -188.03999 360 -227.08 620 -268.91 710 - -NAME: 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid -PRECURSORMZ: 230.1571977403429 -PRECURSORTYPE: M-H -FORMULA: C11H21NO4 -Ontology: Leucine and derivatives -INCHIKEY: SWEPQJJUAVEABL-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C(O)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -114.04 1000 -168.07001 310 - -NAME: 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid -PRECURSORMZ: 230.1571977403429 -PRECURSORTYPE: M-H -FORMULA: C11H21NO4 -Ontology: Leucine and derivatives -INCHIKEY: SWEPQJJUAVEABL-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C(O)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -71.03 70 -130.02 1000 -168.07001 50 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.14351469894933 -PRECURSORTYPE: M-H -FORMULA: C18H17NO5 -Ontology: Tyrosine and derivatives -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -162.99001 860 -197.03999 330 -246.88 110 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.14351469894933 -PRECURSORTYPE: M-H -FORMULA: C18H17NO5 -Ontology: Tyrosine and derivatives -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.92 580 -163.00999 200 -205.92999 1000 -282.06 120 - -NAME: Pyrenophorol -PRECURSORMZ: 311.19279844864553 -PRECURSORTYPE: M-H -FORMULA: C16H24O6 -Ontology: Macrolides and analogues -INCHIKEY: RBQNDQOKFICJGL-UTBFYLPBSA-N -SMILES: O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.07001 80 -267.17001 90 - -NAME: Pyrenophorol -PRECURSORMZ: 311.19279844864553 -PRECURSORTYPE: M-H -FORMULA: C16H24O6 -Ontology: Macrolides and analogues -INCHIKEY: RBQNDQOKFICJGL-UTBFYLPBSA-N -SMILES: O=C1OC(C)CCC(O)C=CC(=O)OC(C)CCC(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.07001 80 -267.17001 90 - -NAME: (+)-Cannabidiol -PRECURSORMZ: 313.2065457430753 -PRECURSORTYPE: M-H -FORMULA: C21H30O2 -Ontology: Aromatic monoterpenoids -INCHIKEY: QHMBSVQNZZTUGM-MSOLQXFVSA-N -SMILES: OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.05 60 -245.07001 1000 -285.16 60 - -NAME: (+)-Cannabidiol -PRECURSORMZ: 313.2065457430753 -PRECURSORTYPE: M-H -FORMULA: C21H30O2 -Ontology: Aromatic monoterpenoids -INCHIKEY: QHMBSVQNZZTUGM-MSOLQXFVSA-N -SMILES: OC=1C=C(C=C(O)C1C2C=C(C)CCC2C(=C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -157.96001 990 -225.17 100 -243.14 90 -285.16 370 - -NAME: 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid -PRECURSORMZ: 413.15763390582543 -PRECURSORTYPE: M-H -FORMULA: C19H18N4O7 -Ontology: 5'-deoxyribonucleosides -INCHIKEY: VEDWXCWBMDQNCV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -219.03999 570 - -NAME: 3-[3-[3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]propanoyl]benzoic acid -PRECURSORMZ: 413.15763390582543 -PRECURSORTYPE: M-H -FORMULA: C19H18N4O7 -Ontology: 5'-deoxyribonucleosides -INCHIKEY: VEDWXCWBMDQNCV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=CC(=C1)C(=O)CCC2OC(N3C=NC=4C(O)=NC=NC43)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.03 290 -162.94 1000 -249.07001 260 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.17693449321547 -PRECURSORTYPE: M-H -FORMULA: C15H20O5 -Ontology: Terpene lactones -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.97 140 -217.03 1000 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2192709786551 -PRECURSORTYPE: M-H -FORMULA: C26H29N3O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004551; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -198.03999 170 -214 1000 -266.10001 110 -369.17999 100 -388.20001 320 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2192709786551 -PRECURSORTYPE: M-H -FORMULA: C26H29N3O4 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004552; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -211.05 350 -214 1000 -233.12 170 -266.10001 110 -305.14999 70 -328.17001 230 -334.01999 750 -347.92001 350 -361.13 580 -369.17999 100 -388.20001 320 -388.22 310 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-[(2S,3R,4S,5S,6R)-6-[3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 957.3036929859835 -PRECURSORTYPE: M-H -FORMULA: C42H54O25 -Ontology: Phenolic glycosides -INCHIKEY: HPDJFHJDZYIBCP-GFZBMPBCSA-N -SMILES: O=C(O)CCC1=CC(=C(OC)C=C1OC2OC(COC(=O)CCC3=CC(=C(OC)C=C3OC4OC(CO)C(O)C(O)C4O)C5OC(=O)C(O)(C)C5O)C(O)C(O)C2O)C6OC(=O)C(O)(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.07999 1000 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-[(2S,3R,4S,5S,6R)-6-[3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 957.3036929859835 -PRECURSORTYPE: M-H -FORMULA: C42H54O25 -Ontology: Phenolic glycosides -INCHIKEY: HPDJFHJDZYIBCP-GFZBMPBCSA-N -SMILES: O=C(O)CCC1=CC(=C(OC)C=C1OC2OC(COC(=O)CCC3=CC(=C(OC)C=C3OC4OC(CO)C(O)C(O)C4O)C5OC(=O)C(O)(C)C5O)C(O)C(O)C2O)C6OC(=O)C(O)(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -177.03999 110 -191.05 110 -193.17999 190 -236.97 1000 -469.10001 160 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1447.7676547738008 -PRECURSORTYPE: M-H -FORMULA: C69H108O32 -Ontology: Triterpene saponins -INCHIKEY: GMWFLRBBLJCJDG-GJGRQWGASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -971.53003 200 -1111.56995 220 -1167.63 190 -1285.65002 730 - -NAME: (2S,3S,4S,5R,6R)-6-{[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23R)-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis({[(2Z)-2-methylbut-2-enoyl]oxy})-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-10-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid -PRECURSORMZ: 1447.7676547738008 -PRECURSORTYPE: M-H -FORMULA: C69H108O32 -Ontology: Triterpene saponins -INCHIKEY: GMWFLRBBLJCJDG-GJGRQWGASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OC(O)C7(C(O)CC54C)C(OC(=O)C(=CC)C)C(OC(=O)C(=CC)C)C(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10OC%11OCC(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -971.53003 200 -989.54999 90 -1007.64001 200 -1285.65002 730 - -NAME: 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid -PRECURSORMZ: 253.05031465229234 -PRECURSORTYPE: M-H -FORMULA: C11H10O7 -Ontology: M-phthalic acid and derivatives -INCHIKEY: MUGQOWYFWURKCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C2C(=O)OC(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -164.97 1000 - -NAME: 3,5-dihydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carboxylic acid -PRECURSORMZ: 253.05031465229234 -PRECURSORTYPE: M-H -FORMULA: C11H10O7 -Ontology: M-phthalic acid and derivatives -INCHIKEY: MUGQOWYFWURKCM-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C2C(=O)OC(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.94 180 -149.92999 70 -208.88 1000 - -NAME: (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid -PRECURSORMZ: 253.04069438733552 -PRECURSORTYPE: M-H -FORMULA: C14H22O4 -Ontology: Menthane monoterpenoids -INCHIKEY: SLVSUVFUFJKMCV-WUXMJOGZSA-N -SMILES: O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.98 1000 -208.88 610 - -NAME: (E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid -PRECURSORMZ: 253.04069438733552 -PRECURSORTYPE: M-H -FORMULA: C14H22O4 -Ontology: Menthane monoterpenoids -INCHIKEY: SLVSUVFUFJKMCV-WUXMJOGZSA-N -SMILES: O=C(O)C(=CC1C=C(CO)CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.98 1000 -208.88 610 - -NAME: 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0?,?.0?,??]pentadec-1(15)-en-14-one -PRECURSORMZ: 263.10648810726474 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: CWAJEURPJYKGRL-UHFFFAOYSA-N -SMILES: O=C1OC2C(=C1C)CC3OC3(C)CCC4OC4(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -149.08 140 -185.07001 60 -201.02 740 -217.11 240 -219.02 1000 - -NAME: 5,10,15-trimethyl-4,9,13-trioxatetracyclo[10.3.0.0?,?.0?,??]pentadec-1(15)-en-14-one -PRECURSORMZ: 263.10648810726474 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Terpene lactones -INCHIKEY: CWAJEURPJYKGRL-UHFFFAOYSA-N -SMILES: O=C1OC2C(=C1C)CC3OC3(C)CCC4OC4(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004572; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -185.03999 90 -186.12 110 -201.02 740 -219.02 1000 - -NAME: 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one -PRECURSORMZ: 330.99138492277297 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: XMJAJFVLHDIEHF-CRBRZBHVSA-N -SMILES: O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.22 100 -299.07999 70 -301.19 530 - -NAME: 4-[(E)-2-[(1R,4aS,5R,6R,8aR)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-2H-furan-5-one -PRECURSORMZ: 330.99138492277297 -PRECURSORTYPE: M-H -FORMULA: C20H28O4 -Ontology: Diterpene lactones -INCHIKEY: XMJAJFVLHDIEHF-CRBRZBHVSA-N -SMILES: O=C1OCC=C1C=CC2C(=C)CCC3C(C)(CO)C(O)CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.22 100 -299.07999 70 -301.19 530 - -NAME: Hematoxylin -PRECURSORMZ: 301.114252726237 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.03 60 -137.00999 510 -161.00999 130 -163.92 820 -259.07999 80 - -NAME: Hematoxylin -PRECURSORMZ: 301.114252726237 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -137.00999 560 -161.03 90 -175.03999 140 -282.98999 1000 - -NAME: 3-[(1-Carboxyvinyl)oxy]benzoic acid -PRECURSORMZ: 207.0304454680412 -PRECURSORTYPE: M-H -FORMULA: C10H8O5 -Ontology: Phenoxyacetic acid derivatives -INCHIKEY: HGVAHYJMDVROLE-UHFFFAOYSA-N -SMILES: O=C(O)C(OC1=CC=CC(=C1)C(=O)O)=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.00999 1000 - -NAME: (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0?,?]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate -PRECURSORMZ: 359.13650669195715 -PRECURSORTYPE: M-H -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: FXOBIDROVMXPBW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.02 140 -172.99001 1000 -277.13 250 -313.12 960 - -NAME: (2S,3R,4R,5S,6S)-3,5-bis(acetyloxy)-2-{[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,9-dioxatricyclo[4.4.0.0?,?]dec-7-en-5-yl]oxy}-6-methyloxan-4-yl (2E)-3-phenylprop-2-enoate -PRECURSORMZ: 359.13650669195715 -PRECURSORTYPE: M-H -FORMULA: C19H20O7 -Ontology: Tetralins -INCHIKEY: FXOBIDROVMXPBW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C3OC43C(O)CC5(O)CC(C)CC(=O)C5C14O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -161.02 100 -172.99001 180 -188.92999 1000 -190.94 110 -279.03 110 -305.12 160 - -NAME: maesopsin -PRECURSORMZ: 287.0545145670573 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Auronols -INCHIKEY: LOFYFDPXORJJEE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC1(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -199 70 -243 1000 - -NAME: maesopsin -PRECURSORMZ: 287.0545145670573 -PRECURSORTYPE: M-H -FORMULA: C15H12O6 -Ontology: Auronols -INCHIKEY: LOFYFDPXORJJEE-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC1(O)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -164.92999 80 -214.96001 800 -243 1000 - -NAME: [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 295.14008171613824 -PRECURSORTYPE: M-H -FORMULA: C15H20O6 -Ontology: Dihydropyranones -INCHIKEY: JTHHOHSDOJJNFN-ZXSHYABSSA-N -SMILES: O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.05 250 - -NAME: [(2S,3S)-2-[(E,3R,4S)-3,4-dihydroxypent-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate -PRECURSORMZ: 295.14008171613824 -PRECURSORTYPE: M-H -FORMULA: C15H20O6 -Ontology: Dihydropyranones -INCHIKEY: JTHHOHSDOJJNFN-ZXSHYABSSA-N -SMILES: O=C1OC(C=CC(O)C(O)C)C(OC(=O)C(=CC)C)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -251.12 230 -262.07999 380 -277.03 1000 - -NAME: 2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid -PRECURSORMZ: 589.3076620662914 -PRECURSORTYPE: M-H -FORMULA: C32H46O10 -Ontology: Triterpenoids -INCHIKEY: AEGZYCGXUREGSM-OUKQBFOZSA-N -SMILES: O=C(O)CC1C(=CCC2C1(C(=O)CC3(C)C(C(O)CC23C)C(O)(C(=O)C=CC(OC(=O)C)(C)C)C)C)C(C(=O)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -245.13 110 -407.29001 90 -465.31 370 -467.22 1000 - -NAME: 2-[3-[(E)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid -PRECURSORMZ: 589.3076620662914 -PRECURSORTYPE: M-H -FORMULA: C32H46O10 -Ontology: Triterpenoids -INCHIKEY: AEGZYCGXUREGSM-OUKQBFOZSA-N -SMILES: O=C(O)CC1C(=CCC2C1(C(=O)CC3(C)C(C(O)CC23C)C(O)(C(=O)C=CC(OC(=O)C)(C)C)C)C)C(C(=O)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -311.23999 60 -355.25 180 -381.17999 580 -465.23001 1000 -485.32999 630 - -NAME: 5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione -PRECURSORMZ: 485.01374435424805 -PRECURSORTYPE: M-H -FORMULA: C21H26O13 -Ontology: Benzoxepines -INCHIKEY: NSIUWPVISVFSGF-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C3OC(=O)C(OC)CC(OC(O)C(O)C(O)C(O)C(O)CO)C3=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -272.95999 1000 - -NAME: 5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione -PRECURSORMZ: 485.01374435424805 -PRECURSORTYPE: M-H -FORMULA: C21H26O13 -Ontology: Benzoxepines -INCHIKEY: NSIUWPVISVFSGF-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C3OC(=O)C(OC)CC(OC(O)C(O)C(O)C(O)C(O)CO)C3=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -228.95 340 -228.98 1000 -261 440 - -NAME: 3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0?,??.0?,??.0?,??]henicosa-2,4(13),6,8,10,14-hexaen-5-one -PRECURSORMZ: 399.1248029073079 -PRECURSORTYPE: M-H -FORMULA: C21H20O8 -Ontology: Xanthones -INCHIKEY: MTCOVRSZCNNQLP-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4(OC3CCC4)C)=C(OC)C2OC5=CC=C(O)C(OC)=C15 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -313.06 260 -383.07001 470 - -NAME: 3,8-dihydroxy-7,14-dimethoxy-17-methyl-12,16,21-trioxapentacyclo[15.3.1.0?,??.0?,??.0?,??]henicosa-2,4(13),6,8,10,14-hexaen-5-one -PRECURSORMZ: 399.1248029073079 -PRECURSORTYPE: M-H -FORMULA: C21H20O8 -Ontology: Xanthones -INCHIKEY: MTCOVRSZCNNQLP-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(OC4(OC3CCC4)C)=C(OC)C2OC5=CC=C(O)C(OC)=C15 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -284.98001 160 -298.04999 110 -301.97 120 -312.97 340 -314.07001 60 -325.98999 1000 -327.09 70 -369 140 -383.07001 50 - -NAME: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid -PRECURSORMZ: 704.3787675337358 -PRECURSORTYPE: M-H -FORMULA: C34H59NO14 -Ontology: Fumonisins -INCHIKEY: UXDPXZQHTDAXOZ-CYCMICDFSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -528.34003 1000 - -NAME: (2S)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid -PRECURSORMZ: 704.3787675337358 -PRECURSORTYPE: M-H -FORMULA: C34H59NO14 -Ontology: Fumonisins -INCHIKEY: UXDPXZQHTDAXOZ-CYCMICDFSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -156.89 420 -528.32001 1000 -528.40002 800 - -NAME: (E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid -PRECURSORMZ: 430.2884433144017 -PRECURSORTYPE: M-H -FORMULA: C22H41NO7 -Ontology: Long-chain fatty acids -INCHIKEY: OOEOVXMORBPOKC-LNBSYBDWSA-N -SMILES: O=C(O)C(N)C(O)C(OC(=O)C)C(O)C=CCCCCCCC(O)CCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.20999 200 -350.29001 880 -352.25 210 - -NAME: (E,2S,3R,4R,5S)-4-acetyloxy-2-amino-3,5,14-trihydroxyicos-6-enoic acid -PRECURSORMZ: 430.2884433144017 -PRECURSORTYPE: M-H -FORMULA: C22H41NO7 -Ontology: Long-chain fatty acids -INCHIKEY: OOEOVXMORBPOKC-LNBSYBDWSA-N -SMILES: O=C(O)C(N)C(O)C(OC(=O)C)C(O)C=CCCCCCCC(O)CCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -98.91 350 -283.20999 60 -308.26999 100 -350.29001 280 -376.20999 1000 - -NAME: (1-acetyloxy-3-hydroxy-6,8a-dimethyl-7-oxo-3-propan-2-yl-2,3a,4,8-tetrahydro-1H-azulen-4-yl) 4-hydroxybenzoate -PRECURSORMZ: 429.2323303222656 -PRECURSORTYPE: M-H -FORMULA: C24H30O7 -Ontology: Sesquiterpenoids -INCHIKEY: SSFXFPCIUUFGJD-UHFFFAOYSA-N -SMILES: O=C(OC1C=C(C(=O)CC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -257 240 -307.07999 820 -325.10001 1000 - -NAME: destruxin A -PRECURSORMZ: 578.2942138671875 -PRECURSORTYPE: M+H -FORMULA: C29H47N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: XIYSEKITPHTMJT-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N2CCCC2C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NCC1)C)C(C)C)C(C)CC)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -422.20001 190 -437.22 1000 - -NAME: destruxin A -PRECURSORMZ: 578.2942138671875 -PRECURSORTYPE: M+H -FORMULA: C29H47N5O7 -Ontology: Cyclic depsipeptides -INCHIKEY: XIYSEKITPHTMJT-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N2CCCC2C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NCC1)C)C(C)C)C(C)CC)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -352.12 180 -437.17001 730 -465.17001 1000 - -NAME: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol -PRECURSORMZ: 361.22160611833846 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Dibenzylbutanediol lignans -INCHIKEY: PUETUDUXMCLALY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -165.03999 330 -331.17999 120 - -NAME: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol -PRECURSORMZ: 361.22160611833846 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Dibenzylbutanediol lignans -INCHIKEY: PUETUDUXMCLALY-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CC(CO)C(CO)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -331.17999 120 - -NAME: 2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid -PRECURSORMZ: 353.06987821138824 -PRECURSORTYPE: M-H -FORMULA: C19H14O7 -Ontology: Phenylnaphthalenes -INCHIKEY: PBKZJIMGHNPKBJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=C(OC)C1C=2C(=O)C=3C=CC=C(O)C3C(=O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -277.98999 380 -281.04001 1000 - -NAME: 2-(3,5-dihydroxy-1,4-dioxo-1,4-dihydronaphthalen-2-yl)-3-methoxy-5-methylbenzoic acid -PRECURSORMZ: 353.06987821138824 -PRECURSORTYPE: M-H -FORMULA: C19H14O7 -Ontology: Phenylnaphthalenes -INCHIKEY: PBKZJIMGHNPKBJ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=C(OC)C1C=2C(=O)C=3C=CC=C(O)C3C(=O)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -277.98999 1000 -279 70 - -NAME: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 529.3162939453125 -PRECURSORTYPE: M-H -FORMULA: C26H42O11 -Ontology: Diterpene glycosides -INCHIKEY: QUCGBWQRLWOVBR-BBJJSLPGSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3CCC4CC3(CC4(OC5OC(CO)C(O)C(O)C5O)CO)C(O)C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -285.10999 1000 -303.10999 570 -305.14001 210 -347.20999 160 - -NAME: 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one -PRECURSORMZ: 271.0725210089433 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Benzofuranones -INCHIKEY: GYCHRCQMZRMPJA-UHFFFAOYSA-N -SMILES: O=C1OC(C=2C(O)=CC=CC2O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -160.94 1000 -224.99001 490 - -NAME: 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one -PRECURSORMZ: 271.0725210089433 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Benzofuranones -INCHIKEY: GYCHRCQMZRMPJA-UHFFFAOYSA-N -SMILES: O=C1OC(C=2C(O)=CC=CC2O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183 250 -198.98 1000 -224.99001 150 - -NAME: norlichexanthone -PRECURSORMZ: 257.02062337239585 -PRECURSORTYPE: M-H -FORMULA: C14H10O5 -Ontology: Xanthones -INCHIKEY: AQZHBCDRWFMXIN-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=CC(O)=CC(=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -212.97 1000 -242.03 60 - -NAME: norlichexanthone -PRECURSORMZ: 257.02062337239585 -PRECURSORTYPE: M-H -FORMULA: C14H10O5 -Ontology: Xanthones -INCHIKEY: AQZHBCDRWFMXIN-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC3=CC(O)=CC(=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -185.05 100 -242.03 140 - -NAME: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol -PRECURSORMZ: 223.04288591657365 -PRECURSORTYPE: M-H -FORMULA: C12H16O4 -Ontology: Cinnamyl alcohols -INCHIKEY: MCAIMPGCWVIODY-PHTUBKJSSA-N -SMILES: OC1=CC=CC(C=CC(O)C(O)C)=C1CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.96001 390 -160.95 1000 - -NAME: (E,2S,3R)-5-[3-hydroxy-2-(hydroxymethyl)phenyl]pent-4-ene-2,3-diol -PRECURSORMZ: 223.04288591657365 -PRECURSORTYPE: M-H -FORMULA: C12H16O4 -Ontology: Cinnamyl alcohols -INCHIKEY: MCAIMPGCWVIODY-PHTUBKJSSA-N -SMILES: OC1=CC=CC(C=CC(O)C(O)C)=C1CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.95 340 -160.95 1000 - -NAME: [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 359.1265640258789 -PRECURSORTYPE: M-H -FORMULA: C20H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: BIHIEAXOTSXYAE-UGCGOONYSA-N -SMILES: O=C(OC1C(=CC(=O)C=C(C)CC2OC(=O)C(=C)C2C1O)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -147.03999 500 -179.03 560 -241.08 680 -262.91 100 - -NAME: [(3aR,4R,5R,6E,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 359.1265640258789 -PRECURSORTYPE: M-H -FORMULA: C20H24O6 -Ontology: Germacranolides and derivatives -INCHIKEY: BIHIEAXOTSXYAE-UGCGOONYSA-N -SMILES: O=C(OC1C(=CC(=O)C=C(C)CC2OC(=O)C(=C)C2C1O)C)C(=CC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -187.10001 50 -205.10001 70 -215.00999 1000 -241.08 220 -315.14999 230 - -NAME: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3,10-dihydroxy-4,9-dioxo-1,2,7,8-tetrahydrotricyclo[6.2.2.02,7]dodeca-3,9-diene-3,10-dicarboxylate -PRECURSORMZ: 875.1892473087754 -PRECURSORTYPE: M-H -FORMULA: C40H44O22 -Ontology: Phenolic glycosides -INCHIKEY: ZVIWXYIZIRJDPV-LOOBPLDSSA-N -SMILES: O=C(OCC=1C=CC=C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(O)C(=O)C=CC4C5C=CC(C(=O)C5(O)C(=O)OCC=6C=CC=C(O)C6OC7OC(CO)C(O)C(O)C7O)C43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -262.95999 100 -529.15997 120 -547.04999 1000 - -NAME: bis[[3-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 3,10-dihydroxy-4,9-dioxo-1,2,7,8-tetrahydrotricyclo[6.2.2.02,7]dodeca-3,9-diene-3,10-dicarboxylate -PRECURSORMZ: 875.1892473087754 -PRECURSORTYPE: M-H -FORMULA: C40H44O22 -Ontology: Phenolic glycosides -INCHIKEY: ZVIWXYIZIRJDPV-LOOBPLDSSA-N -SMILES: O=C(OCC=1C=CC=C(O)C1OC2OC(CO)C(O)C(O)C2O)C3(O)C(=O)C=CC4C5C=CC(C(=O)C5(O)C(=O)OCC=6C=CC=C(O)C6OC7OC(CO)C(O)C(O)C7O)C43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -245.03 90 -529.15997 120 -547.04999 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.2098039899554 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.12 770 -442.44 770 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.2098039899554 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -297.01001 810 -324.98999 540 -337.10001 90 -365.01001 510 -382.98001 1000 -413.04001 150 -425.04001 210 -485.10999 170 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.26904144287107 -PRECURSORTYPE: M-H -FORMULA: C21H26O10 -Ontology: Furanochromones -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -257.07999 950 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.26904144287107 -PRECURSORTYPE: M-H -FORMULA: C21H26O10 -Ontology: Furanochromones -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -257.07999 950 - -NAME: 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol -PRECURSORMZ: 299.0879221949084 -PRECURSORTYPE: M-H -FORMULA: C15H24O6 -Ontology: Benzyl alcohols -INCHIKEY: MAQMWSUGBCIGLJ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC(O)C(O)(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -152.92999 1000 -281.10001 50 - -NAME: 1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol -PRECURSORMZ: 299.0879221949084 -PRECURSORTYPE: M-H -FORMULA: C15H24O6 -Ontology: Benzyl alcohols -INCHIKEY: MAQMWSUGBCIGLJ-UHFFFAOYSA-N -SMILES: OCC1=CC(OCC(O)C(O)(C)C)=C(C(OC)=C1CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -137.05 130 -196.00999 570 -219.06 270 -267.07001 170 -281.10001 580 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.2006950378418 -PRECURSORTYPE: M-H -FORMULA: C21H22O9 -Ontology: Stilbenes -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -211.02 1000 - -NAME: 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 189.0095959524823 -PRECURSORTYPE: M-H -FORMULA: C10H10N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: LJONQULKOKMKBR-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC=2C=CC=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.9 130 - -NAME: 3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 189.0095959524823 -PRECURSORTYPE: M-H -FORMULA: C10H10N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: LJONQULKOKMKBR-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC=2C=CC=CC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -156.78999 1000 - -NAME: aspernigrin A -PRECURSORMZ: 227.07890930175782 -PRECURSORTYPE: M-H -FORMULA: C13H12N2O2 -Ontology: Nicotinamides -INCHIKEY: RUUZDCZRFRLJFC-UHFFFAOYSA-N -SMILES: O=C1C=C(NC=C1C(=N)O)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -183.95 1000 - -NAME: (3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 277.14867248535154 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: FYVKHLSOIIPVEH-RVDMUPIBSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(=CC=3C=CC=CC3)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -157.97 1000 -218 510 -233.03 260 - -NAME: (3E)-3-benzylidene-4-methyl-1H-1,4-benzodiazepine-2,5-dione -PRECURSORMZ: 277.14867248535154 -PRECURSORTYPE: M-H -FORMULA: C17H14N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: FYVKHLSOIIPVEH-RVDMUPIBSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(=CC=3C=CC=CC3)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -157.94 70 -220.00999 1000 - -NAME: Goniothalenol -PRECURSORMZ: 231.04723205566407 -PRECURSORTYPE: M-H -FORMULA: C13H12O4 -Ontology: Furopyrans -INCHIKEY: ZKIRVBNLJKGIEM-UHFFFAOYSA-N -SMILES: O=C1OC2C(OC(C=3C=CC=CC3)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -158.94 1000 - -NAME: Goniothalenol -PRECURSORMZ: 231.04723205566407 -PRECURSORTYPE: M-H -FORMULA: C13H12O4 -Ontology: Furopyrans -INCHIKEY: ZKIRVBNLJKGIEM-UHFFFAOYSA-N -SMILES: O=C1OC2C(OC(C=3C=CC=CC3)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.99 320 -141.06 380 -158.94 1000 -166.92 60 - -NAME: 9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one -PRECURSORMZ: 427.16015189034596 -PRECURSORTYPE: M-H -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: LAUJMTGOOIBBOB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -176.97 80 -217.03999 120 -325.07999 50 -339.01999 140 -369.09 80 -383.09 440 -395.12 1000 -411.14001 910 - -NAME: 9,11,12a-trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one -PRECURSORMZ: 427.16015189034596 -PRECURSORTYPE: M-H -FORMULA: C23H24O8 -Ontology: Rotenones -INCHIKEY: LAUJMTGOOIBBOB-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC3COC4=CC(OC)=C(OC)C=C4C13O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -162.92 60 -164.96001 50 -174.97 100 -190 150 -202.99001 120 -217.99001 800 -218.99001 1000 -339 80 -366.07001 50 -383.04999 230 -394.06 290 -395.12 990 -411.14001 900 - -NAME: (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid -PRECURSORMZ: 283.15211486816406 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Medium-chain fatty acids -INCHIKEY: PVHUKALHRBPQNM-BSWSSELBSA-N -SMILES: O=C(O)C(CO)C(C=CC=CCCC)CCC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.03 1000 -239.08 60 - -NAME: (4E,6E)-2-(hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid -PRECURSORMZ: 283.15211486816406 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Medium-chain fatty acids -INCHIKEY: PVHUKALHRBPQNM-BSWSSELBSA-N -SMILES: O=C(O)C(CO)C(C=CC=CCCC)CCC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -189.02 1000 -239.08 100 - -NAME: 2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 803.1041409579191 -PRECURSORTYPE: M-H -FORMULA: C39H48O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GQOCHCOFYNMUOJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(OC4OC(CO)C(O)C(O)C4O)C=C(OC)C3C(C=5C(O)=CC(O)=C(C5OC6OC(CO)C(O)C(O)C6O)CC=C(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -501.17001 70 - -NAME: 2-[[4-[4,6-dihydroxy-3-(3-methylbut-2-enyl)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 803.1041409579191 -PRECURSORTYPE: M-H -FORMULA: C39H48O18 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GQOCHCOFYNMUOJ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(OC4OC(CO)C(O)C(O)C4O)C=C(OC)C3C(C=5C(O)=CC(O)=C(C5OC6OC(CO)C(O)C(O)C6O)CC=C(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -461.17999 500 -623.22998 310 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.2672424316406 -PRECURSORTYPE: M-H -FORMULA: C40H52O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -272.01999 120 -313.98001 1000 -590.20001 200 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 799.3215874565972 -PRECURSORTYPE: M-H -FORMULA: C35H44O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SEYOLRVULPTURM-IQXADPPTSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -286.97 570 -302 440 -315.01001 190 -328.97 1000 -343.01001 190 -438.09 90 -505.17999 80 -634.56 60 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 799.3215874565972 -PRECURSORTYPE: M-H -FORMULA: C35H44O21 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: SEYOLRVULPTURM-IQXADPPTSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -258.01001 70 -286.01001 290 -286.97 750 -300.95999 120 -301.97 490 -314.97 140 -328.97 1000 -343.01001 70 -767.19 140 - -NAME: (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione -PRECURSORMZ: 398.2603581746419 -PRECURSORTYPE: M-H -FORMULA: C24H33NO4 -Ontology: Pyrrolines -INCHIKEY: AIFXMSDWXBFQTF-SNXGECCISA-N -SMILES: O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -310.19 1000 - -NAME: (3Z)-3-[[1,6-dimethyl-2-[(1E,3E)-penta-1,3-dienyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(1-hydroxyethyl)pyrrolidine-2,4-dione -PRECURSORMZ: 398.2603581746419 -PRECURSORTYPE: M-H -FORMULA: C24H33NO4 -Ontology: Pyrrolines -INCHIKEY: AIFXMSDWXBFQTF-SNXGECCISA-N -SMILES: O=C1C(C(O)=NC1C(O)C)=C(O)C2(C)C(C=CC=CC)C=CC3CC(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -147.98 680 -298.12 1000 - -NAME: 3,6-dibenzyl-9-[(2,3-diamino-1,2-dihydroindol-3-yl)methyl]-1,4,7-triazonane-2,5,8-trione -PRECURSORMZ: 511.02711486816406 -PRECURSORTYPE: M-H -FORMULA: C29H32N6O3 -Ontology: Cyclic peptides -INCHIKEY: KNSDITCTAHCCEB-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC1CC=2C=CC=CC2)CC3(N)C=4C=CC=CC4NC3N)CC=5C=CC=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -215.06 220 - -NAME: 3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-?-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-L-mannopyranosyl-(1->4)-6-deoxy-?-L-mannopyrano syl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-?-D-glucopyranoside -PRECURSORMZ: 1057.3972722833807 -PRECURSORTYPE: M-H -FORMULA: C47H62O27 -Ontology: Oligosaccharides -INCHIKEY: ABORWESIKJVKBN-NNTCGQASSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(OC6OCC(O)(CO)C6O)C(O)C5O)C(O)C4O)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -911.27002 1000 - -NAME: 3-O-[(2E)-3-(4-Hydroxyphenyl)-2-propenoyl]-?-D-fructofuranosyl 6-deoxy-4-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-?-L-mannopyranosyl-(1->4)-6-deoxy-?-L-mannopyrano syl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]-?-D-glucopyranoside -PRECURSORMZ: 1057.3972722833807 -PRECURSORTYPE: M-H -FORMULA: C47H62O27 -Ontology: Oligosaccharides -INCHIKEY: ABORWESIKJVKBN-NNTCGQASSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(OC6OCC(O)(CO)C6O)C(O)C5O)C(O)C4O)CO)C=CC7=CC=C(O)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -731.16998 170 -765.21002 1000 -893.31 240 - -NAME: coronardine -PRECURSORMZ: 337.1937098647609 -PRECURSORTYPE: M-H -FORMULA: C21H26N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: NVVDQMVGALBDGE-UHFFFAOYSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(CC(CC)C51)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -241.85001 420 -277.10001 1000 - -NAME: coronardine -PRECURSORMZ: 337.1937098647609 -PRECURSORTYPE: M-H -FORMULA: C21H26N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: NVVDQMVGALBDGE-UHFFFAOYSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(CC(CC)C51)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -279.09 1000 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2006561279297 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -317.14999 1000 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2006561279297 -PRECURSORTYPE: M-H -FORMULA: C22H34O5 -Ontology: Diterpenoids -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -203.05 1000 -215.05 340 -257.10999 140 -287.07001 830 -317.13 170 - -NAME: 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol -PRECURSORMZ: 375.1123046875 -PRECURSORTYPE: M-H -FORMULA: C19H20O8 -Ontology: Pterocarpans -INCHIKEY: GYUTYMPIMMYZHM-UHFFFAOYSA-N -SMILES: OC=1C=C2C(OC3C4=CC(OC)=C(OC)C(O)=C4OCC23)=C(OC)C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -359.04001 1000 - -NAME: 2,3,9,10-tetramethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-4,8-diol -PRECURSORMZ: 375.1123046875 -PRECURSORTYPE: M-H -FORMULA: C19H20O8 -Ontology: Pterocarpans -INCHIKEY: GYUTYMPIMMYZHM-UHFFFAOYSA-N -SMILES: OC=1C=C2C(OC3C4=CC(OC)=C(OC)C(O)=C4OCC23)=C(OC)C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -300.92001 70 -301.97 50 -311.92001 140 -313.92001 70 -314.97 340 -326.98001 160 -329.95001 880 -344.98999 1000 -359.04001 230 - -NAME: 5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 597.227950032552 -PRECURSORTYPE: M-H -FORMULA: C27H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: DHHMFNAGLVIOCZ-LVPKXVBFSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)C4C1C(O)CC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -185.00999 70 -208.95 1000 -222.94 490 -243.07001 370 -250.96001 540 -325.09 190 -371 500 -439.03 710 -547.16998 60 -565.16998 780 - -NAME: 5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 597.227950032552 -PRECURSORTYPE: M-H -FORMULA: C27H34O15 -Ontology: Iridoid O-glycosides -INCHIKEY: DHHMFNAGLVIOCZ-LVPKXVBFSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)C(O)C(O)C2O)C4C1C(O)CC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004754; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -167.02 150 -185.00999 70 -205.03 210 -208.95 1000 -222.94 490 -243.07001 370 -280.98001 700 -295.06 160 -371 500 -439.03 710 -547.16998 60 -565.16998 780 - -NAME: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid -PRECURSORMZ: 311.06583815354566 -PRECURSORTYPE: M-H -FORMULA: C17H12O6 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: ZSKDVJYWOHBGNI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(=C1)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265 1000 - -NAME: 4-(3,4-dihydroxyphenyl)-6,7-dihydroxynaphthalene-2-carboxylic acid -PRECURSORMZ: 311.06583815354566 -PRECURSORTYPE: M-H -FORMULA: C17H12O6 -Ontology: Naphthalenecarboxylic acids -INCHIKEY: ZSKDVJYWOHBGNI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(=C1)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -266.01001 1000 - -NAME: (5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one -PRECURSORMZ: 497.30446079799106 -PRECURSORTYPE: M-H -FORMULA: C28H34O8 -Ontology: Cyclohexenones -INCHIKEY: CXIHBIKIPKUWBP-XPIMNQETSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)CCC=CC)C3(C(=O)C(O)(C)C2C(C(=O)C=CC=CC)=C3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -193.06 60 -203.05 130 -217.07001 240 -227.06 70 -229.07001 190 -245.07001 180 -249.08 680 -257.07001 210 -269.10999 70 -281.16 60 -283.10001 260 -295.13 210 -309.16 190 -315.25 60 -323.12 160 -325.14999 720 -335.17999 90 -337.17999 90 -339.14001 350 -351.12 490 -357.16 70 -365.14999 100 -379.16 200 -385.10001 210 -403.14001 170 -417.16 190 -429.12 1000 -469.16 70 - -NAME: (5R)-5-[(1S,2S,3R,4R)-3-[(4E)-hex-4-enoyl]-6-[(2E,4E)-hexa-2,4-dienoyl]-5,7-dihydroxy-4,7-dimethyl-8-oxobicyclo[2.2.2]oct-5-en-2-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrofuran-2-one -PRECURSORMZ: 497.30446079799106 -PRECURSORTYPE: M-H -FORMULA: C28H34O8 -Ontology: Cyclohexenones -INCHIKEY: CXIHBIKIPKUWBP-XPIMNQETSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)CCC=CC)C3(C(=O)C(O)(C)C2C(C(=O)C=CC=CC)=C3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -203.05 100 -217.07001 170 -229.07001 140 -245.07001 150 -247.08 410 -257.07001 160 -269.10999 60 -295.13 150 -297.14999 180 -309.16 140 -321.14001 90 -325.14999 520 -339.14001 250 -341.14999 510 -351.12 350 -357.16 60 -369.12 450 -383.10999 140 -391.17999 350 -393.17999 80 -417.14001 90 -429.12 720 -435.17999 1000 - -NAME: Kuwanon C -PRECURSORMZ: 421.2160135904948 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: 8-prenylated flavones -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -226.99001 1000 - -NAME: Kuwanon C -PRECURSORMZ: 421.2160135904948 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: 8-prenylated flavones -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -174.89999 320 -218.98 300 -243.07001 1000 -297 430 - -NAME: methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate -PRECURSORMZ: 415.21552124023435 -PRECURSORTYPE: M-H -FORMULA: C23H28O7 -Ontology: 1-hydroxysteroids -INCHIKEY: ROWKODQLOIEBHL-MXHWVDEXSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C=CC(=O)C(C(=O)OC)(C)C13)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -305.07001 590 -312.04999 100 -323.07999 1000 -337.07999 220 -341.12 130 -373.10999 190 - -NAME: methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate -PRECURSORMZ: 415.21552124023435 -PRECURSORTYPE: M-H -FORMULA: C23H28O7 -Ontology: 1-hydroxysteroids -INCHIKEY: ROWKODQLOIEBHL-MXHWVDEXSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C=CC(=O)C(C(=O)OC)(C)C13)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -253.05 170 -264.04999 60 -279 130 -281.06 240 -308.04001 60 -311.04001 90 -323.07999 200 -340.04001 1000 - -NAME: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid -PRECURSORMZ: 528.2838256835937 -PRECURSORTYPE: M-H -FORMULA: C29H39NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: FXPWZCUQBSEHTH-QZRFOHQJSA-N -SMILES: O=C(OC1C(OC)C2=C(C(=O)N(C2)C(C(=O)O)CCC(=O)O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -314.17001 70 -346.13 1000 -390.10999 460 -484.17001 170 - -NAME: 2-[(4S,5S,5aS,9aS)-4-methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid -PRECURSORMZ: 528.2838256835937 -PRECURSORTYPE: M-H -FORMULA: C29H39NO8 -Ontology: Glutamic acid and derivatives -INCHIKEY: FXPWZCUQBSEHTH-QZRFOHQJSA-N -SMILES: O=C(OC1C(OC)C2=C(C(=O)N(C2)C(C(=O)O)CCC(=O)O)C3(C)CCCC(C)(C)C13)C=CC=CC=CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -187.03 100 -260.17001 120 -314.12 160 -346.12 1000 -372.17999 120 -484.17001 210 - -NAME: 6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0?,??.0?,??.0?,??.0?,??]henicos-19-ene-8,14,21-trione -PRECURSORMZ: 467.0847601639597 -PRECURSORTYPE: M-H -FORMULA: C26H28O8 -Ontology: Prostaglandins and related compounds -INCHIKEY: IUXAGRKMQRVAMG-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C56C=CC(=O)C6(C(=O)C(O)C4(C)C73OC17)C(OC5)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -206.02 150 -359.17999 160 -363.17001 250 -391.17999 270 -393.17001 370 -437.17999 1000 - -NAME: 6-(furan-3-yl)-13-hydroxy-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.0?,??.0?,??.0?,??.0?,??]henicos-19-ene-8,14,21-trione -PRECURSORMZ: 467.0847601639597 -PRECURSORTYPE: M-H -FORMULA: C26H28O8 -Ontology: Prostaglandins and related compounds -INCHIKEY: IUXAGRKMQRVAMG-UHFFFAOYSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C56C=CC(=O)C6(C(=O)C(O)C4(C)C73OC17)C(OC5)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -257.14001 80 -363.17001 200 -387.17001 80 -391.17999 220 -393.17001 300 -403.17999 130 -419.16 1000 -437.17999 810 - -NAME: Atalaphylline -PRECURSORMZ: 378.2335510253906 -PRECURSORTYPE: M-H -FORMULA: C23H25NO4 -Ontology: Acridones -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -266.07999 100 -280.07001 700 -308.10999 60 -322.06 1000 - -NAME: Atalaphylline -PRECURSORMZ: 378.2335510253906 -PRECURSORTYPE: M-H -FORMULA: C23H25NO4 -Ontology: Acridones -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -266.07999 140 -280.07001 1000 -292.04001 660 -307.01999 250 -320.09 140 - -NAME: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 635.0922139485677 -PRECURSORTYPE: M-H -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: MACFXELYCBWKGT-VFTFQOQOSA-N -SMILES: O=C(OC1OC(CO)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -234.97 140 -294.98999 540 -331.04001 230 -421.04999 1000 - -NAME: [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 635.0922139485677 -PRECURSORTYPE: M-H -FORMULA: C27H24O18 -Ontology: Tannins -INCHIKEY: MACFXELYCBWKGT-VFTFQOQOSA-N -SMILES: O=C(OC1OC(CO)C(O)C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -421.03 120 -464.98999 1000 - -NAME: methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate -PRECURSORMZ: 291.06625100840694 -PRECURSORTYPE: M-H -FORMULA: C15H16O6 -Ontology: Terpene lactones -INCHIKEY: LEYGRBGYJYVHJL-ZKQFBGJWSA-N -SMILES: O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -188.95 1000 -245.06 90 - -NAME: methyl (1S,4S,8R,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.0?,??.0?,??]tetradeca-2,5-diene-5-carboxylate -PRECURSORMZ: 291.06625100840694 -PRECURSORTYPE: M-H -FORMULA: C15H16O6 -Ontology: Terpene lactones -INCHIKEY: LEYGRBGYJYVHJL-ZKQFBGJWSA-N -SMILES: O=C(OC)C1=COC2OC3C(C(=O)OC43C=CC1C24)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -187 240 -188.95 1000 -230.99001 200 -245.06 90 - -NAME: [7-(hydroxymethyl)-4-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 507.17928924560545 -PRECURSORTYPE: M-H -FORMULA: C25H32O11 -Ontology: Iridoid O-glycosides -INCHIKEY: MJPYNCPSXRTGEE-QPJJXVBHSA-N -SMILES: O=C(OC1CC(CO)C2C(OC=C(C)C12)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -327.13 250 - -NAME: [7-(hydroxymethyl)-4-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 507.17928924560545 -PRECURSORTYPE: M-H -FORMULA: C25H32O11 -Ontology: Iridoid O-glycosides -INCHIKEY: MJPYNCPSXRTGEE-QPJJXVBHSA-N -SMILES: O=C(OC1CC(CO)C2C(OC=C(C)C12)OC3OC(CO)C(O)C(O)C3O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004790; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.02 150 -162.91 1000 -243.08 50 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.21355955062376 -PRECURSORTYPE: M-H -FORMULA: C27H29N5O4 -Ontology: Quinazolines -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.97 110 -241.99001 1000 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.21355955062376 -PRECURSORTYPE: M-H -FORMULA: C27H29N5O4 -Ontology: Quinazolines -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.97 110 -241.99001 1000 - -NAME: 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one -PRECURSORMZ: 291.0897277832031 -PRECURSORTYPE: M-H -FORMULA: C15H16O6 -Ontology: Chromones -INCHIKEY: UTMLPTPULBHGMZ-UHFFFAOYSA-N -SMILES: O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -203.08 100 -218.97 1000 - -NAME: 5-hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one -PRECURSORMZ: 291.0897277832031 -PRECURSORTYPE: M-H -FORMULA: C15H16O6 -Ontology: Chromones -INCHIKEY: UTMLPTPULBHGMZ-UHFFFAOYSA-N -SMILES: O=C1OC(CC1)C2(OC3=CC(=CC(O)=C3C(=O)C2)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -203.08 270 -204.03 160 -218.97 1000 -229.07001 290 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1725599500868 -PRECURSORTYPE: M-H -FORMULA: C32H26O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -282.97 220 -404.04999 330 -442.35999 100 -483.09 1000 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1725599500868 -PRECURSORTYPE: M-H -FORMULA: C32H26O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -276.95001 130 -281 270 -309.98001 230 -345.95999 80 -360.03 250 -373.04999 750 -389 360 -404 640 -415.03 1000 -442.35999 90 -507.10001 390 - -NAME: (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 335.2227978515625 -PRECURSORTYPE: M-H -FORMULA: C20H32O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GWVCYAYKRPLWGK-AAMZJHKISA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCO)CO)C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -149.02 170 -175.06 260 -187.07001 650 -231.14 1000 - -NAME: (2E,6E,10Z)-12-hydroxy-10-(hydroxymethyl)-6-methyl-2-(4-methylpent-3-enyl)dodeca-2,6,10-trienoic acid -PRECURSORMZ: 335.2227978515625 -PRECURSORTYPE: M-H -FORMULA: C20H32O4 -Ontology: Acyclic diterpenoids -INCHIKEY: GWVCYAYKRPLWGK-AAMZJHKISA-N -SMILES: O=C(O)C(=CCCC(=CCCC(=CCO)CO)C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004810; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173 150 -187.05 1000 -231.14 650 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1129.4501988002232 -PRECURSORTYPE: M-H -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: YOSIWGSGLDDTHJ-WUMBVMKGSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -697.35999 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1129.4501988002232 -PRECURSORTYPE: M-H -FORMULA: C55H86O24 -Ontology: Triterpene saponins -INCHIKEY: YOSIWGSGLDDTHJ-WUMBVMKGSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)C(OC(=O)C(=CC)C)C(O)C6(COC(=O)C)C(O)CC5(C)C4(C)CCC3C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -697.35999 1000 - -NAME: (E)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzodioxol-5-yl]prop-2-enoic acid -PRECURSORMZ: 369.07419925265845 -PRECURSORTYPE: M-H -FORMULA: C16H18O10 -Ontology: Phenolic glycosides -INCHIKEY: YJSHRIGISKAHBT-JFTDWGSPSA-N -SMILES: O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -162.92 1000 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.23095321655273 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -219.12 1000 -259.14001 110 -271.13 640 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.23095321655273 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Cyclic alcohols and derivatives -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -134.96001 70 -179.02 90 -179.05 280 -219.12 1000 -263.09 750 -271.13 640 - -NAME: (E)-2-decylpent-2-enedioic acid -PRECURSORMZ: 269.1424669538225 -PRECURSORTYPE: M-H -FORMULA: C15H26O4 -Ontology: Long-chain fatty acids -INCHIKEY: BWSQDEWKZUMVIG-ACCUITESSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.05 310 -209.07001 1000 - -NAME: (E)-2-decylpent-2-enedioic acid -PRECURSORMZ: 269.1424669538225 -PRECURSORTYPE: M-H -FORMULA: C15H26O4 -Ontology: Long-chain fatty acids -INCHIKEY: BWSQDEWKZUMVIG-ACCUITESSA-N -SMILES: O=C(O)C(=CCC(=O)O)CCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -112.91 260 -193.14 340 -209.07001 1000 -225.08 510 - -NAME: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid -PRECURSORMZ: 459.3487243652344 -PRECURSORTYPE: M-H -FORMULA: C20H36N4O8 -Ontology: N-acyl amines -INCHIKEY: VJQANBSDAGCDJE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -155.06 70 -179.02 90 -199.05 1000 - -NAME: 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid -PRECURSORMZ: 459.3487243652344 -PRECURSORTYPE: M-H -FORMULA: C20H36N4O8 -Ontology: N-acyl amines -INCHIKEY: VJQANBSDAGCDJE-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -162.98 250 -179.02 50 -181.06 1000 -199.05 560 -241.05 760 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3493804931641 -PRECURSORTYPE: M-H -FORMULA: C31H43N7O6 -Ontology: Oligopeptides -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -451.26999 540 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3493804931641 -PRECURSORTYPE: M-H -FORMULA: C31H43N7O6 -Ontology: Oligopeptides -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.04 500 -273.14001 950 -326.19 300 -435.32001 560 -451.26999 540 - -NAME: 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile -PRECURSORMZ: 359.25147423377405 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: Naphthopyrans -INCHIKEY: VBFIGWHJNDFEIS-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3CC12)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -146.99001 330 -217.12 270 -255.17 270 -282.07001 1000 - -NAME: 2-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetonitrile -PRECURSORMZ: 359.25147423377405 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: Naphthopyrans -INCHIKEY: VBFIGWHJNDFEIS-UHFFFAOYSA-N -SMILES: O=C1OC(C)CC=2OC3(C)CCC4(O)C(C=CC(=O)C4(C)C3CC12)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -126.92 280 -170.03 50 -177 530 -201.03 230 -217.12 60 -219.03999 1000 -282.07001 550 -315.10999 810 - -NAME: 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one -PRECURSORMZ: 463.29913197393 -PRECURSORTYPE: M-H -FORMULA: C28H36N2O4 -Ontology: Isoquinolones and derivatives -INCHIKEY: CLNILJPYOXIKRO-WPSZSDGUSA-N -SMILES: O=C1C=C2C(C=C1OC)=C(NCC2)CC3CC4C5=CC(OC)=C(OC)C=C5CCN4CC3CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -417.09 160 -429.19 70 -431.17001 1000 -433.19 810 - -NAME: 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid -PRECURSORMZ: 335.00460379464283 -PRECURSORTYPE: M-H -FORMULA: C16H16O8 -Ontology: Naphthopyranones -INCHIKEY: JJKCJXIYVNHIOS-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C2(O)C(=O)C=3C(O)=CC=CC3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.05 130 -246.00999 110 -272.04001 60 - -NAME: 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid -PRECURSORMZ: 335.00460379464283 -PRECURSORTYPE: M-H -FORMULA: C16H16O8 -Ontology: Naphthopyranones -INCHIKEY: JJKCJXIYVNHIOS-UHFFFAOYSA-N -SMILES: O=C(O)CC1OC(C)C2(O)C(=O)C=3C(O)=CC=CC3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -177 130 -190.97 350 -201.08 90 -205.91 1000 -218.96001 480 - -NAME: methyl 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetate -PRECURSORMZ: 331.1357879638672 -PRECURSORTYPE: M-H -FORMULA: C17H16O7 -Ontology: Naphthopyranones -INCHIKEY: IHXLRPOTFALLKF-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004851; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -159 100 -183.02 870 -200.03 100 -211 1000 -252.99001 300 -256.97 130 -299 150 - -NAME: methyl 2-{7-hydroxy-11-methyl-2,9-dioxo-12,15-dioxatetracyclo[8.4.1.0?,??.0?,?]pentadeca-3,5,7-trien-13-yl}acetate -PRECURSORMZ: 331.1357879638672 -PRECURSORTYPE: M-H -FORMULA: C17H16O7 -Ontology: Naphthopyranones -INCHIKEY: IHXLRPOTFALLKF-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C23OC3(C(=O)C=4C=CC=C(O)C4C2=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -173.99001 80 -183.02 420 -201 840 -211 480 -252.99001 150 -259 1000 -299 70 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1568908691406 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -229.05 110 -311.01001 1000 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1568908691406 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -186.96001 170 -190.89999 1000 -216.92999 890 -229.05 560 -283.01001 70 -310.98001 280 -379 80 -419.07001 60 -455.13 170 - -NAME: (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one -PRECURSORMZ: 279.09722525613347 -PRECURSORTYPE: M-H -FORMULA: C15H20O5 -Ontology: -INCHIKEY: RSFFUWNYMOEBFP-RUIYBKDTSA-N -SMILES: O=C1C(=CC2OC3CC(O)C(C)(C43OC4)C2(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -111.03 100 -136.96001 690 -177.09 110 -189.09 180 -203.12 90 -217.09 480 -231.02 680 -249.11 1000 -251.12 350 - -NAME: (1'S,2'S)-3',11'-dihydroxy-1',2',5'-trimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0?,?]dodecan]-5'-en-4'-one -PRECURSORMZ: 279.09722525613347 -PRECURSORTYPE: M-H -FORMULA: C15H20O5 -Ontology: -INCHIKEY: RSFFUWNYMOEBFP-RUIYBKDTSA-N -SMILES: O=C1C(=CC2OC3CC(O)C(C)(C43OC4)C2(C)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004860; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -111.03 100 -119.91 210 -167.03999 70 -177.08 310 -205.07001 640 -217.09 620 -221.09 230 -234.97 810 -249.11 1000 -251.12 350 - -NAME: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid -PRECURSORMZ: 1161.6364565990011 -PRECURSORTYPE: M-H -FORMULA: C56H90O25 -Ontology: Triterpene saponins -INCHIKEY: KRRMMMSUTGHBPX-OIRMQMHZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(C(O)CC54C)C(OC(=O)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -471.35999 220 -853.54999 360 - -NAME: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid -PRECURSORMZ: 1161.6364565990011 -PRECURSORTYPE: M-H -FORMULA: C56H90O25 -Ontology: Triterpene saponins -INCHIKEY: KRRMMMSUTGHBPX-OIRMQMHZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(C(O)CC54C)C(OC(=O)C)CC(C)(C)CC67)C2(C)C)C(OC8OC(CO)C(O)C(O)C8O)C(OC9OC(CO)C(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -465.17001 90 -473.34 660 -853.54999 360 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.26464873093823 -PRECURSORTYPE: M-H -FORMULA: C25H38O6 -Ontology: Fatty alcohols -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.13 60 -415.29001 990 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.26464873093823 -PRECURSORTYPE: M-H -FORMULA: C25H38O6 -Ontology: Fatty alcohols -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.13 60 -401.17001 140 - -NAME: 3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one -PRECURSORMZ: 605.459814453125 -PRECURSORTYPE: M-H -FORMULA: C34H54O9 -Ontology: Terpene lactones -INCHIKEY: HEECQDWUNPZALD-PQKWJCQSSA-N -SMILES: O=C1OC(=CC(O)=C1C2OC(CO)CC(O)C2O)C(C)(C)C(O)C=CC(=CC(C=C(C)CC(C)CCCCCC)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -298.09 320 -471.32001 1000 - -NAME: 3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxy-6-[(4E,6E,9Z)-3-hydroxy-8-(hydroxymethyl)-2,6,10,12-tetramethyloctadeca-4,6,9-trien-2-yl]pyran-2-one -PRECURSORMZ: 605.459814453125 -PRECURSORTYPE: M-H -FORMULA: C34H54O9 -Ontology: Terpene lactones -INCHIKEY: HEECQDWUNPZALD-PQKWJCQSSA-N -SMILES: O=C1OC(=CC(O)=C1C2OC(CO)CC(O)C2O)C(C)(C)C(O)C=CC(=CC(C=C(C)CC(C)CCCCCC)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -194.96001 360 -471.25 1000 -471.32001 340 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4a,5,7-triol -PRECURSORMZ: 363.10912520048635 -PRECURSORTYPE: M-H -FORMULA: C15H24O10 -Ontology: Iridoid O-glycosides -INCHIKEY: XUWSHXDEJOOIND-MEVVXUJLSA-N -SMILES: OCC1OC(OC2OC=CC3(O)C(O)CC(O)(C)C23)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -183.00999 230 - -NAME: 9-stearolic acid -PRECURSORMZ: 279.2634241858194 -PRECURSORTYPE: M-H -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: RGTIBVZDHOMOKC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC#CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -139.08 150 -233.13 400 -243.12 1000 - -NAME: 9-stearolic acid -PRECURSORMZ: 279.2634241858194 -PRECURSORTYPE: M-H -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: RGTIBVZDHOMOKC-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC#CCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -259.14999 90 -261.13 1000 - -NAME: 3-(5-phenylthiophen-2-yl)prop-2-ynyl Acetate -PRECURSORMZ: 255.14588025151465 -PRECURSORTYPE: M-H -FORMULA: C15H12O2S -Ontology: 2,5-disubstituted thiophenes -INCHIKEY: QWLHSFULTXXQLE-UHFFFAOYSA-N -SMILES: O=C(OCC#CC=1SC(=CC1)C=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004888; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -141.89999 510 - -NAME: (5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid -PRECURSORMZ: 491.0705710963199 -PRECURSORTYPE: M-H -FORMULA: C24H28O11 -Ontology: Coumaric acid esters -INCHIKEY: CBJNLOVRAFQEQH-VUIINJGZSA-N -SMILES: O=C(O)C=1C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC3=CC=C(O)C=C3)CC1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -310.42001 1000 - -NAME: (5E)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid -PRECURSORMZ: 491.0705710963199 -PRECURSORTYPE: M-H -FORMULA: C24H28O11 -Ontology: Coumaric acid esters -INCHIKEY: CBJNLOVRAFQEQH-VUIINJGZSA-N -SMILES: O=C(O)C=1C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=CC3=CC=C(O)C=C3)CC1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147 180 -223 1000 -310.42001 130 - -NAME: (4,7,7-trimethyl-3-bicyclo[2.2.1]heptanyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 329.19969395228793 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: PKAIECBWQZFYRP-SOFGYWHQSA-N -SMILES: O=C(OC1CC2CCC1(C)C2(C)C)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -132.91 1000 - -NAME: (3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde -PRECURSORMZ: 277.0431225116436 -PRECURSORTYPE: M-H -FORMULA: C15H18O5 -Ontology: Germacranolides and derivatives -INCHIKEY: CVISOHZWXIVDFN-GSWZGBFJSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(O)C1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -175.07001 120 -185.07001 480 -201.07001 130 -203.08 430 -215.00999 760 -233.02 1000 - -NAME: (3aR,4R,6E,10Z,11aR)-4-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carbaldehyde -PRECURSORMZ: 277.0431225116436 -PRECURSORTYPE: M-H -FORMULA: C15H18O5 -Ontology: Germacranolides and derivatives -INCHIKEY: CVISOHZWXIVDFN-GSWZGBFJSA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(O)C1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -203.08 520 -215.00999 760 -228.97 670 -233.02 1000 - -NAME: 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 399.0626656668527 -PRECURSORTYPE: M-H -FORMULA: C17H20O11 -Ontology: Coumarin glycosides -INCHIKEY: KDWWYRPEBULRGU-KIZWGXMFSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -204.92 70 -221.96001 150 -236.92999 1000 -264.98001 190 - -NAME: 5-hydroxy-6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 399.0626656668527 -PRECURSORTYPE: M-H -FORMULA: C17H20O11 -Ontology: Coumarin glycosides -INCHIKEY: KDWWYRPEBULRGU-KIZWGXMFSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -177.89 100 -191.89 50 -205.88 380 -206.88 810 -216.89 50 -220.92999 550 -221.89 880 -234.98 460 -236.92999 1000 -264.98001 190 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.21764183044434 -PRECURSORTYPE: M-H -FORMULA: C26H34O9 -Ontology: Prostaglandins and related compounds -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.12 120 -323.17999 160 -367.14001 1000 -445.23999 100 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.21764183044434 -PRECURSORTYPE: M-H -FORMULA: C26H34O9 -Ontology: Prostaglandins and related compounds -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -242.99001 150 -283.12 70 -303.03 200 -367.10001 320 -367.13 600 -411.04999 440 -427.14999 1000 -445.23999 60 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.4196031358507 -PRECURSORTYPE: M-H -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: PSFMBXYUQFAGAM-QPJJXVBHSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C1O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -622.46002 1000 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.4196031358507 -PRECURSORTYPE: M-H -FORMULA: C35H46O20 -Ontology: Oligosaccharides -INCHIKEY: PSFMBXYUQFAGAM-QPJJXVBHSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C1O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.06 120 -461.13 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.26044209798175 -PRECURSORTYPE: M-H -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -271.17001 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.26044209798175 -PRECURSORTYPE: M-H -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -271.14001 1000 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.0554783033288 -PRECURSORTYPE: M-H -FORMULA: C13H19NO5 -Ontology: Pyridinones -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -110.92 1000 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.0554783033288 -PRECURSORTYPE: M-H -FORMULA: C13H19NO5 -Ontology: Pyridinones -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.92 560 -192.99001 1000 - -NAME: (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid -PRECURSORMZ: 311.1763488769531 -PRECURSORTYPE: M-H -FORMULA: C18H32O4 -Ontology: Lineolic acids and derivatives -INCHIKEY: LKLLJYJTYPVCID-JVVXYUKTSA-N -SMILES: O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -182.96001 1000 -213.07001 170 -275.10001 800 - -NAME: (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid -PRECURSORMZ: 311.1763488769531 -PRECURSORTYPE: M-H -FORMULA: C18H32O4 -Ontology: Lineolic acids and derivatives -INCHIKEY: LKLLJYJTYPVCID-JVVXYUKTSA-N -SMILES: O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.07001 540 -231.19 60 -293.13 1000 - -NAME: eupomatenoid 5 -PRECURSORMZ: 293.12410312228735 -PRECURSORTYPE: M-H -FORMULA: C19H18O3 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: HMGCTPMQYVGXSC-SNAWJCMRSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -265.06 1000 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.3403625488281 -PRECURSORTYPE: M-H -FORMULA: C33H40O7 -Ontology: 7-hydroxyflavonoids -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -239.03 1000 -281.04999 90 -427.17001 540 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.3403625488281 -PRECURSORTYPE: M-H -FORMULA: C33H40O7 -Ontology: 7-hydroxyflavonoids -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -194.95 70 -383.13 80 -409.20001 80 -427.17001 1000 - -NAME: (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione -PRECURSORMZ: 355.1264413686899 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ZTNYRNGTBAGYIZ-VAWYXSNFSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C(=C(C(=O)C2=CC=C(O)C(OC)=C2)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -203.05 340 -339.04001 1000 - -NAME: (E)-1,4-bis(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-2-ene-1,4-dione -PRECURSORMZ: 355.1264413686899 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: ZTNYRNGTBAGYIZ-VAWYXSNFSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C(=C(C(=O)C2=CC=C(O)C(OC)=C2)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -230.95 1000 - -NAME: [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone -PRECURSORMZ: 371.074713812934 -PRECURSORTYPE: M-H -FORMULA: C20H20O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: ZDJWTWORZULMCQ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C2(OC2(C(=O)C3=CC=C(O)C(OC)=C3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -162.92999 540 -166.94 220 -188.96001 100 -205.95 1000 -280.07001 60 -282.98001 350 -327.04999 810 -329.09 120 - -NAME: [3-(4-hydroxy-3-methoxybenzoyl)-2,3-dimethyloxiran-2-yl]-(4-hydroxy-3-methoxyphenyl)methanone -PRECURSORMZ: 371.074713812934 -PRECURSORTYPE: M-H -FORMULA: C20H20O7 -Ontology: Dibenzylbutane lignans -INCHIKEY: ZDJWTWORZULMCQ-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C(OC)=C1)C2(OC2(C(=O)C3=CC=C(O)C(OC)=C3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.93 100 -122.95 380 -162.92999 130 -166.94 50 -177.89999 440 -192.96001 850 -205.96001 1000 -234.99001 50 -268.95001 90 -282.98001 80 -283.92999 280 -327.04999 190 - -NAME: 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 373.2285325792101 -PRECURSORTYPE: M-H -FORMULA: C22H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LQMRAHHWCLZHQD-ZHACJKMWSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CCC(C(=O)C=CC(O)(C)C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.03999 680 -310.19 900 -315.13 1000 - -NAME: 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid -PRECURSORMZ: 373.2285325792101 -PRECURSORTYPE: M-H -FORMULA: C22H30O5 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: LQMRAHHWCLZHQD-ZHACJKMWSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CCC(C(=O)C=CC(O)(C)C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -122.99 150 -175.03999 480 -187.03 520 -311.13 1000 - -NAME: 4-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-3-enyl]-2-methoxyphenol -PRECURSORMZ: 327.2577424890855 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: OPAORDVBZRVVNQ-LCYFTJDESA-N -SMILES: OC1=CC=C(C=C1OC)C=C(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.97 590 -175.06 1000 -189.07001 90 -309.07001 80 - -NAME: 4-[(Z)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbut-3-enyl]-2-methoxyphenol -PRECURSORMZ: 327.2577424890855 -PRECURSORTYPE: M-H -FORMULA: C20H24O4 -Ontology: Lignans, neolignans and related compounds -INCHIKEY: OPAORDVBZRVVNQ-LCYFTJDESA-N -SMILES: OC1=CC=C(C=C1OC)C=C(C)C(C)CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004954; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -159.96001 60 -176 1000 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 901.1800749405571 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O24 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: UKLPMOHKLUPGON-JEXZMAAQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5OC6OC(C)C(O)C(O)C6O)=CC(O)=C14)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -Comment: DB#=VF-NPL-LTQ004958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.92999 710 -283.92999 780 -392.98001 420 -575.06 1000 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.21099853515625 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.07001 1000 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.21099853515625 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -287.07999 260 -327.07999 440 -337.07999 1000 - -NAME: 2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.0837996842025 -PRECURSORTYPE: M-H -FORMULA: C21H22O9 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HJBUYKZTEBZNSH-UZQFATADSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.89 940 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.1872994559152 -PRECURSORTYPE: M-H -FORMULA: C24H32O7 -Ontology: Alkyl-phenylketones -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004973; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -194.45 1000 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.1872994559152 -PRECURSORTYPE: M-H -FORMULA: C24H32O7 -Ontology: Alkyl-phenylketones -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004974; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -124.97 70 -150.98 1000 - -NAME: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.20202902088994 -PRECURSORTYPE: M-H -FORMULA: C23H30O12 -Ontology: Saccharolipids -INCHIKEY: PEERGVFNQUXNQA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)C(O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -330.98001 1000 - -NAME: 3,5-dihydroxy-4-[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.20202902088994 -PRECURSORTYPE: M-H -FORMULA: C23H30O12 -Ontology: Saccharolipids -INCHIKEY: PEERGVFNQUXNQA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)C(O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -168.89999 1000 -330.98001 230 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 823.7592315673828 -PRECURSORTYPE: M-H -FORMULA: C42H64O16 -Ontology: Triterpene saponins -INCHIKEY: QUKCKUMUBOPETR-AHRVIBDXSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -599.45001 1000 -643.41998 80 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-formyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 823.7592315673828 -PRECURSORTYPE: M-H -FORMULA: C42H64O16 -Ontology: Triterpene saponins -INCHIKEY: QUKCKUMUBOPETR-AHRVIBDXSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -467.35001 240 -485.29999 490 -599.45001 1000 -617.45001 630 -643.41998 80 - -NAME: 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 519.1801524442785 -PRECURSORTYPE: M-H -FORMULA: C25H28O12 -Ontology: Coumaric acid esters -INCHIKEY: QPNFBUARICHXGG-QPJJXVBHSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)C4C(=C)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -162.92999 390 -193.02 150 -210.99001 80 -265.07999 90 -307.01001 1000 - -NAME: 1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-6-hydroxy-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 519.1801524442785 -PRECURSORTYPE: M-H -FORMULA: C25H28O12 -Ontology: Coumaric acid esters -INCHIKEY: QPNFBUARICHXGG-QPJJXVBHSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)C4C(=C)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -158.00999 140 -158.94 910 -173.03 450 -210.99001 430 -282.12 120 -423.07999 90 - -NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 371.11340204874676 -PRECURSORTYPE: M-H -FORMULA: C16H20O10 -Ontology: O-glucuronides -INCHIKEY: DLZMKPZOEYKXHQ-MQCRQNCBSA-N -SMILES: O=C(O)C1OC(OCC(O)COC(=O)C=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -230.97 1000 - -NAME: (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 371.11340204874676 -PRECURSORTYPE: M-H -FORMULA: C16H20O10 -Ontology: O-glucuronides -INCHIKEY: DLZMKPZOEYKXHQ-MQCRQNCBSA-N -SMILES: O=C(O)C1OC(OCC(O)COC(=O)C=2C=CC=CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ004994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -94.92 90 -174.99001 80 -230.96001 1000 - -NAME: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol -PRECURSORMZ: 330.98918811428933 -PRECURSORTYPE: M-H -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: DIPALNDKWHCLEA-UHFFFAOYSA-N -SMILES: OCC1OC(OC2CC(=CCC2(O)C)C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -192.89 220 -204.92999 100 -250.92 350 -252.92 100 - -NAME: 2-(hydroxymethyl)-6-(6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl)oxyoxane-3,4,5-triol -PRECURSORMZ: 330.98918811428933 -PRECURSORTYPE: M-H -FORMULA: C16H28O7 -Ontology: Terpene glycosides -INCHIKEY: DIPALNDKWHCLEA-UHFFFAOYSA-N -SMILES: OCC1OC(OC2CC(=CCC2(O)C)C(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -190.89 140 -192.89 220 -250.92 350 -264.92999 90 - -NAME: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 379.2915485927037 -PRECURSORTYPE: M-H -FORMULA: C22H36O5 -Ontology: Diterpenoids -INCHIKEY: XFCLFWWTDWKJAH-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.17001 1000 - -NAME: 5-(4-acetyloxy-3-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 379.2915485927037 -PRECURSORTYPE: M-H -FORMULA: C22H36O5 -Ontology: Diterpenoids -INCHIKEY: XFCLFWWTDWKJAH-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -219.17 70 -275.10999 1000 -318.25 110 - -NAME: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one -PRECURSORMZ: 595.1885604858398 -PRECURSORTYPE: M-H -FORMULA: C27H32O15 -Ontology: Aurone O-glycosides -INCHIKEY: RQDVJSDWJAIKOJ-GQIYIWHVSA-N -SMILES: O=C1C=2C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -215.00999 540 -243.00999 1000 - -NAME: 2,6-dihydroxy-2-[(4-hydroxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-benzofuran-3-one -PRECURSORMZ: 595.1885604858398 -PRECURSORTYPE: M-H -FORMULA: C27H32O15 -Ontology: Aurone O-glycosides -INCHIKEY: RQDVJSDWJAIKOJ-GQIYIWHVSA-N -SMILES: O=C1C=2C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=CC2OC1(O)CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -240.96001 80 -268.97 1000 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-ethylbutanoate -PRECURSORMZ: 531.1423057273582 -PRECURSORTYPE: M-H -FORMULA: C30H44O8 -Ontology: Phorbol esters -INCHIKEY: LEXDMFDDGUTINX-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(CC)CC)C4(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -281.14001 130 -299.16 60 -309.06 1000 -411.17999 340 -487.26001 120 - -NAME: 1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-14-[(2-methylpropanoyl)oxy]-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl 2-ethylbutanoate -PRECURSORMZ: 531.1423057273582 -PRECURSORTYPE: M-H -FORMULA: C30H44O8 -Ontology: Phorbol esters -INCHIKEY: LEXDMFDDGUTINX-UHFFFAOYSA-N -SMILES: O=C(OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(=CC32)C)C4C1(OC(=O)C(CC)CC)C4(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -255.16 70 -281.14001 130 -309.06 1000 -326.09 590 -411.17999 340 -411.20999 110 -487.26001 120 - -NAME: (1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl hexadecanoate -PRECURSORMZ: 585.2581110174006 -PRECURSORTYPE: M-H -FORMULA: C36H58O6 -Ontology: Phorbol esters -INCHIKEY: QUVRUINWOFZNJL-QNMVXEMISA-N -SMILES: O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.24001 500 -540.53998 80 - -NAME: (1R,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0?,?.0??,??]pentadeca-3,8-dien-13-yl hexadecanoate -PRECURSORMZ: 585.2581110174006 -PRECURSORTYPE: M-H -FORMULA: C36H58O6 -Ontology: Phorbol esters -INCHIKEY: QUVRUINWOFZNJL-QNMVXEMISA-N -SMILES: O=C(OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(=CC43)C)C1C2(C)C)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -241.12 150 -243.14 240 -243.14999 470 -283.20999 290 -311.14001 220 -488.23999 50 -499.42999 500 - -NAME: (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid -PRECURSORMZ: 353.15081176757815 -PRECURSORTYPE: M-H -FORMULA: C19H30O6 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: OZESVNMBZAEFCX-BQYQJAHWSA-N -SMILES: O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -237.06 1000 - -NAME: (E)-3-(4-acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid -PRECURSORMZ: 353.15081176757815 -PRECURSORTYPE: M-H -FORMULA: C19H30O6 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: OZESVNMBZAEFCX-BQYQJAHWSA-N -SMILES: O=C(O)C=CC1C(O)(C)C(O)C(OC(=O)C)C2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -107.01 90 -193.14 930 -223.16 390 -275.17001 150 - -NAME: N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide -PRECURSORMZ: 252.09452475270916 -PRECURSORTYPE: M-H -FORMULA: C13H19NO4 -Ontology: Pyranones and derivatives -INCHIKEY: LFXMHSJWYXKODM-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)C(N=C(O)C)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -196.03 860 - -NAME: N-[1-(4-methoxy-6-oxopyran-2-yl)-2-methylbutyl]acetamide -PRECURSORMZ: 252.09452475270916 -PRECURSORTYPE: M-H -FORMULA: C13H19NO4 -Ontology: Pyranones and derivatives -INCHIKEY: LFXMHSJWYXKODM-UHFFFAOYSA-N -SMILES: O=C1OC(=CC(OC)=C1)C(N=C(O)C)C(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.96001 270 -208.00999 1000 - -NAME: 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 353.26501048694956 -PRECURSORTYPE: M-H -FORMULA: C20H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: VOCJFEUCJDTXSA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC(CO)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -259.20999 50 -261.10999 210 -309.22 180 - -NAME: 5-[5-hydroxy-3-(hydroxymethyl)pentyl]-8a-(hydroxymethyl)-5,6-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 353.26501048694956 -PRECURSORTYPE: M-H -FORMULA: C20H34O5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: VOCJFEUCJDTXSA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(CO)CCC(C)C2(C)CCC(CO)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -261.10999 50 -279.13 1000 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.1892121967517 -PRECURSORTYPE: M-H -FORMULA: C35H42O21 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.02 360 -429.07999 70 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.4842778986151 -PRECURSORTYPE: M-H -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: JYJQDEJTMZLRDG-OSPWRJODSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -765.47998 360 -779.5 920 -1205.58997 190 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-5-hydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1351.4842778986151 -PRECURSORTYPE: M-H -FORMULA: C64H104O30 -Ontology: Triterpene saponins -INCHIKEY: JYJQDEJTMZLRDG-OSPWRJODSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OC(CO)C(OC%10OCC(O)C(O)C%10O)C(O)C9OC%11OC(C)C(O)C(O)C%11O)C(C)(C)C8CCC7(C)C6(C)CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -765.45001 60 -765.48999 150 -779.34998 400 -893.41998 50 -911.46997 1000 - -NAME: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 265.0939516339983 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: UUZWMJQAEYBHAO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.10001 170 -203.03999 1000 - -NAME: 5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 265.0939516339983 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Terpene lactones -INCHIKEY: UUZWMJQAEYBHAO-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -193.10001 100 -203.03999 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 939.5573955335116 -PRECURSORTYPE: M-H -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: VVWSVSOPOPDXMM-VXHRKZPFSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -417.12 80 -479.03 210 -877.46997 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3R,4S,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 939.5573955335116 -PRECURSORTYPE: M-H -FORMULA: C48H76O18 -Ontology: Triterpene saponins -INCHIKEY: VVWSVSOPOPDXMM-VXHRKZPFSA-N -SMILES: O=C(O)C1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC=C6C7CC(C)(C)CC(O)C7(C)CCC65C)C3(C)C)C(=O)O)C(OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -320.98999 1000 -407.04999 240 -435.04001 840 -479.03 230 -775.47998 120 - -NAME: methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 519.2445068359375 -PRECURSORTYPE: M-H -FORMULA: C27H36O10 -Ontology: 1-hydroxysteroids -INCHIKEY: CDYGRHOHQUXDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CC(OC(=O)C)C(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -435.13 1000 - -NAME: methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 519.2445068359375 -PRECURSORTYPE: M-H -FORMULA: C27H36O10 -Ontology: 1-hydroxysteroids -INCHIKEY: CDYGRHOHQUXDMN-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CC(OC(=O)C)C(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -281.04999 90 -307.01999 60 -325.01001 120 -343.07999 470 -361.06 300 -391.04999 200 -403.09 70 -417.09 1000 - -NAME: [4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 367.0570725661058 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Coumaric acid esters -INCHIKEY: QXRDTLAXUJONPD-QPJJXVBHSA-N -SMILES: O=C(OC1C(O)OC(CO)C(O)C1OC(=O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.00999 170 -162.92999 1000 -214.98 270 -265.06 280 - -NAME: [4-acetyloxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 367.0570725661058 -PRECURSORTYPE: M-H -FORMULA: C17H20O9 -Ontology: Coumaric acid esters -INCHIKEY: QXRDTLAXUJONPD-QPJJXVBHSA-N -SMILES: O=C(OC1C(O)OC(CO)C(O)C1OC(=O)C)C=CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -158.92999 120 -162.92999 160 -178.94 140 -186.92 510 -228.96001 540 -288.97 1000 - -NAME: 1,10a-dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 333.2134582519531 -PRECURSORTYPE: M-H -FORMULA: C20H30O4 -Ontology: Naphthofurans -INCHIKEY: PUFYSEQCTZERQM-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3CCC4C(C)(C)CCC(O)C4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.97 350 -269.10001 340 -272.12 1000 - -NAME: Parfumine -PRECURSORMZ: 352.1070643833705 -PRECURSORTYPE: M-H -FORMULA: C20H19NO5 -Ontology: Indanones -INCHIKEY: AHNUBWYOIHCGFN-UHFFFAOYSA-N -SMILES: O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -295.07001 90 -334.10001 160 - -NAME: Parfumine -PRECURSORMZ: 352.1070643833705 -PRECURSORTYPE: M-H -FORMULA: C20H19NO5 -Ontology: Indanones -INCHIKEY: AHNUBWYOIHCGFN-UHFFFAOYSA-N -SMILES: O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -237.07001 250 -248.03999 120 -265.98999 1000 -277.06 130 -280.98001 620 -307.09 150 -309 510 -334.10001 70 - -NAME: 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid -PRECURSORMZ: 471.15623982747394 -PRECURSORTYPE: M-H -FORMULA: C24H24O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OFPMGMVAOWDSRN-AAJBOKNFSA-N -SMILES: O=C(O)C(OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -246.99001 1000 - -NAME: 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid -PRECURSORMZ: 471.15623982747394 -PRECURSORTYPE: M-H -FORMULA: C24H24O10 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: OFPMGMVAOWDSRN-AAJBOKNFSA-N -SMILES: O=C(O)C(OC1OC(COC(=O)C=CC2=CC=C(O)C=C2)C(O)C(O)C1O)=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -144.92999 190 -162.94 240 -218.96001 50 -307 1000 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.1177469889323 -PRECURSORTYPE: M-H -FORMULA: C23H22O13 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -315.01999 1000 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.1177469889323 -PRECURSORTYPE: M-H -FORMULA: C23H22O13 -Ontology: Flavonoid-7-O-glucuronides -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -242.97 1000 -271.07001 100 -299.94 450 -315.01999 470 - -NAME: 2-[(2'R,8R,8aS)-2',4,4,7,8a-pentamethylspiro[2,3,4a,5-tetrahydro-1H-naphthalene-8,5'-oxolane]-2'-yl]acetic acid -PRECURSORMZ: 319.21924564756193 -PRECURSORTYPE: M-H -FORMULA: C20H32O3 -Ontology: Diterpenoids -INCHIKEY: XLWWERNKTLITEF-FOUFQHLJSA-N -SMILES: O=C(O)CC1(OC2(C(=CCC3C(C)(C)CCCC32C)C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.06 130 -189.02 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 943.3893519810268 -PRECURSORTYPE: M-H -FORMULA: C41H52O25 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QTJRRBYZPWQMKO-FBTMAVONSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C(O)C(O)C(OC2OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4OC3C=6C=CC(O)=CC6)COC7OC(C)C(O)C(O)C7O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -393.07001 70 -781.28998 150 -883.34998 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 943.3893519810268 -PRECURSORTYPE: M-H -FORMULA: C41H52O25 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QTJRRBYZPWQMKO-FBTMAVONSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C(O)C(O)C(OC2OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4OC3C=6C=CC(O)=CC6)COC7OC(C)C(O)C(O)C7O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -285 380 -327.01001 130 -593.21002 60 -635.21002 60 -739.31 130 -883.34998 1000 - -NAME: Colchicine -PRECURSORMZ: 398.11223783947173 -PRECURSORTYPE: M-H -FORMULA: C22H25NO6 -Ontology: Tropones -INCHIKEY: IAKHMKGGTNLKSZ-INIZCTEOSA-N -SMILES: O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N=C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -338.07999 250 -366.01001 1000 - -NAME: Colchicine -PRECURSORMZ: 398.11223783947173 -PRECURSORTYPE: M-H -FORMULA: C22H25NO6 -Ontology: Tropones -INCHIKEY: IAKHMKGGTNLKSZ-INIZCTEOSA-N -SMILES: O=C1C=C2C(=CC=C1OC)C3=C(OC)C(OC)=C(OC)C=C3CCC2N=C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -323.01999 550 -366.01001 1000 - -NAME: bakuchiol -PRECURSORMZ: 255.17564143690953 -PRECURSORTYPE: M-H -FORMULA: C18H24O -Ontology: Aromatic monoterpenoids -INCHIKEY: LFYJSSARVMHQJB-QIXNEVBVSA-N -SMILES: OC1=CC=C(C=C1)C=CC(C=C)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -156.86 1000 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.5047485351563 -PRECURSORTYPE: M-H -FORMULA: C39H61N9O13 -Ontology: Oligopeptides -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -652.34998 1000 -712.37 790 -802.40002 750 -826.35999 110 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.5047485351563 -PRECURSORTYPE: M-H -FORMULA: C39H61N9O13 -Ontology: Oligopeptides -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -652.32001 280 -712.34998 260 -772.37 1000 -826.35999 140 - -NAME: 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol -PRECURSORMZ: 429.2994057791574 -PRECURSORTYPE: M-H -FORMULA: C22H38O8 -Ontology: O-glycosyl compounds -INCHIKEY: RLYPFWBODVDUHT-UHFFFAOYSA-N -SMILES: OC1CC2C(C)(CCC3(O)C(OC)OC(OC)C3O)C(C)CCC2(C)C4(OC4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -363.25 160 -365.23999 280 -381.26001 390 -383.26999 400 -399.26001 190 - -NAME: 8-[2-(3,4-dihydroxy-2,5-dimethoxyoxolan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol -PRECURSORMZ: 429.2994057791574 -PRECURSORTYPE: M-H -FORMULA: C22H38O8 -Ontology: O-glycosyl compounds -INCHIKEY: RLYPFWBODVDUHT-UHFFFAOYSA-N -SMILES: OC1CC2C(C)(CCC3(O)C(OC)OC(OC)C3O)C(C)CCC2(C)C4(OC4)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -271.17999 90 -349.29001 50 -365.23999 280 -381.26001 390 -383.29001 230 -399.26001 190 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.1155971950955 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Neoflavans -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -228.97 480 -353.06 240 -415.03 1000 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.1155971950955 -PRECURSORTYPE: M-H -FORMULA: C30H22O10 -Ontology: Neoflavans -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -224.98 170 -228.95 1000 -343.06 270 -375.14999 50 -415.03 510 -419.03 200 - -NAME: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid -PRECURSORMZ: 445.1813464218311 -PRECURSORTYPE: M-H -FORMULA: C21H34O10 -Ontology: Saccharolipids -INCHIKEY: QOIHIEPXTNMSSM-WMZJFQQLSA-N -SMILES: O=C(O)C(C)C(COC1OC(CO)C(O)C(O)C1O)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -142.99001 1000 - -NAME: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid -PRECURSORMZ: 445.1813464218311 -PRECURSORTYPE: M-H -FORMULA: C21H34O10 -Ontology: Saccharolipids -INCHIKEY: QOIHIEPXTNMSSM-WMZJFQQLSA-N -SMILES: O=C(O)C(C)C(COC1OC(CO)C(O)C(O)C1O)CC=C(C)CC2OC(=O)C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -142.99001 1000 -160.87 670 - -NAME: methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate -PRECURSORMZ: 469.1925811767578 -PRECURSORTYPE: M-H -FORMULA: C26H30O8 -Ontology: Steroid lactones -INCHIKEY: NETXGRNQKFELFY-ASUBUDITSA-N -SMILES: O=C(OC)C12C(=O)C(OC(=O)C2(C(=C)CC3C4(C=CC(=O)C(C4=C(O)C(=O)C31C)(C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -203.08 70 -222.95 200 -238.07001 50 -410.17001 50 -425.10999 120 -439.04999 1000 - -NAME: methyl (4bR,10aR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-10b,11-dihydronaphtho[2,1-f]isochromene-4a-carboxylate -PRECURSORMZ: 469.1925811767578 -PRECURSORTYPE: M-H -FORMULA: C26H30O8 -Ontology: Steroid lactones -INCHIKEY: NETXGRNQKFELFY-ASUBUDITSA-N -SMILES: O=C(OC)C12C(=O)C(OC(=O)C2(C(=C)CC3C4(C=CC(=O)C(C4=C(O)C(=O)C31C)(C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -203.08 100 -217.08 70 -222.95 300 -241 610 -255.03999 190 -255.99001 890 -271.04999 1000 -334.12 120 -360.06 120 -365.19 140 -393.07999 390 -410.17001 80 -436.14999 50 - -NAME: 7-hydroxy-2,6,9,12,17,17-hexamethyl-22-methylidene-5,16,19,21-tetraoxaheptacyclo[10.8.1.1?,?.0?,??.0?,?.0??,??.0??,??]docos-13-ene-4,8,15-trione -PRECURSORMZ: 455.12619236537387 -PRECURSORTYPE: M-H -FORMULA: C25H28O8 -Ontology: 1,4-dioxepanes -INCHIKEY: ZKFPZHCUDJBDJO-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C23OC3C4OC(C2=C1)(C)C5CC6(C(=O)C7(O)C(OC(=O)C7(C6=C)C45C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -367.20001 770 -411.09 1000 - -NAME: 7-hydroxy-2,6,9,12,17,17-hexamethyl-22-methylidene-5,16,19,21-tetraoxaheptacyclo[10.8.1.1?,?.0?,??.0?,?.0??,??.0??,??]docos-13-ene-4,8,15-trione -PRECURSORMZ: 455.12619236537387 -PRECURSORTYPE: M-H -FORMULA: C25H28O8 -Ontology: 1,4-dioxepanes -INCHIKEY: ZKFPZHCUDJBDJO-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C23OC3C4OC(C2=C1)(C)C5CC6(C(=O)C7(O)C(OC(=O)C7(C6=C)C45C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -322.12 100 -327.04001 150 -339.07001 1000 -383.09 640 -384.53 90 -411.09 110 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.4448852539062 -PRECURSORTYPE: M-H -FORMULA: C57H92O28 -Ontology: Steroidal saponins -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1043.45996 440 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.4448852539062 -PRECURSORTYPE: M-H -FORMULA: C57H92O28 -Ontology: Steroidal saponins -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -753.40002 130 -915.48999 130 - -NAME: 5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid -PRECURSORMZ: 574.3168390447444 -PRECURSORTYPE: M-H -FORMULA: C25H45N5O10 -Ontology: N-acyl amines -INCHIKEY: ZMCWALAQRPULMT-UHFFFAOYSA-N -SMILES: O=C(O)CCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -259.03 1000 -399.14001 270 - -NAME: 5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid -PRECURSORMZ: 574.3168390447444 -PRECURSORTYPE: M-H -FORMULA: C25H45N5O10 -Ontology: N-acyl amines -INCHIKEY: ZMCWALAQRPULMT-UHFFFAOYSA-N -SMILES: O=C(O)CCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)CCC(O)=NCCCCCN(O)C(=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -162.97 180 -179.07001 80 -198.97 590 -199.00999 950 -241.08 60 -259.03 1000 -399.14001 270 - -NAME: methyl (1S,5S,9S,10R,15R)-15-(acetyloxy)-8-hydroxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 499.32225799560547 -PRECURSORTYPE: M-H -FORMULA: C28H36O8 -Ontology: Steroid esters -INCHIKEY: JYWRCSAWBUAIFO-KRRNMHNDSA-N -SMILES: O=C(OC1CCC23C(=O)OC(CC4(C)C2C=C(C)C5(C(=O)C(=C(O)C54C(=O)OC)C)C)C3C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -422.45999 130 -457.20001 1000 - -NAME: methyl (1S,5S,9S,10R,15R)-15-(acetyloxy)-8-hydroxy-4,5,7,10,14,14-hexamethyl-6,18-dioxo-19-oxapentacyclo[10.5.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 499.32225799560547 -PRECURSORTYPE: M-H -FORMULA: C28H36O8 -Ontology: Steroid esters -INCHIKEY: JYWRCSAWBUAIFO-KRRNMHNDSA-N -SMILES: O=C(OC1CCC23C(=O)OC(CC4(C)C2C=C(C)C5(C(=O)C(=C(O)C54C(=O)OC)C)C)C3C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -363.10001 80 -381.12 60 -395.20999 110 -423.20001 1000 -425.23001 120 -457.20001 190 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid -PRECURSORMZ: 633.3675087982754 -PRECURSORTYPE: M-H -FORMULA: C35H54O10 -Ontology: Triterpenoids -INCHIKEY: CFAJIMXUZRPYDP-GHCUZIKHSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)C(O)CC5(C)C4(C)CCC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -438.69 890 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.5594566031677 -PRECURSORTYPE: M-H -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: CSVOJBHLRRLOJX-UZSHRYPHSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -1075.46997 510 -1207.54004 430 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10S,11R,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.5594566031677 -PRECURSORTYPE: M-H -FORMULA: C63H102O31 -Ontology: Triterpene saponins -INCHIKEY: CSVOJBHLRRLOJX-UZSHRYPHSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -555.19 340 -615.20001 450 -1075.19995 140 -1131.5 930 -1207.54004 430 - -NAME: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1059.5630263031505 -PRECURSORTYPE: M-H -FORMULA: C52H84O22 -Ontology: Triterpene saponins -INCHIKEY: AZFFBGWLLZUTDW-CTASIPILSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -847.48999 80 -897.51001 510 -909.52002 230 -927.41998 1000 - -NAME: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 1059.5630263031505 -PRECURSORTYPE: M-H -FORMULA: C52H84O22 -Ontology: Triterpene saponins -INCHIKEY: AZFFBGWLLZUTDW-CTASIPILSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC8OCC(O)C(O)C8O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -703.45001 180 -765.45001 300 -847.48999 80 -897.51001 510 -927.41998 1000 - -NAME: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid -PRECURSORMZ: 533.2144662362558 -PRECURSORTYPE: M-H -FORMULA: C29H42O9 -Ontology: Terpene lactones -INCHIKEY: RCOCBDNPQGVEDL-KEBDBYFISA-N -SMILES: O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC(=O)C(=CC3C=C(CO)CCC3C(C)C)CO)CCC2C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -234.99001 1000 -409.26001 490 - -NAME: 9-hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid -PRECURSORMZ: 533.2144662362558 -PRECURSORTYPE: M-H -FORMULA: C29H42O9 -Ontology: Terpene lactones -INCHIKEY: RCOCBDNPQGVEDL-KEBDBYFISA-N -SMILES: O=C(O)C1=CC2C(C(=O)OC1)C(O)(COC(=O)C(=CC3C=C(CO)CCC3C(C)C)CO)CCC2C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.03999 1000 - -NAME: [(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 455.2876948603877 -PRECURSORTYPE: M-H -FORMULA: C27H36O6 -Ontology: Sesquiterpenoids -INCHIKEY: NUXKLJINNAOFAH-GLKIMFHVSA-N -SMILES: O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.92999 1000 - -NAME: [(3R,4S,8S,8aS)-3-hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 455.2876948603877 -PRECURSORTYPE: M-H -FORMULA: C27H36O6 -Ontology: Sesquiterpenoids -INCHIKEY: NUXKLJINNAOFAH-GLKIMFHVSA-N -SMILES: O=C(OC1CC(=CC(OC(=O)C(=CC)C)C2(C)CCC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.89 1000 - -NAME: salviaflaside -PRECURSORMZ: 521.1974882238052 -PRECURSORTYPE: M-H -FORMULA: C24H26O13 -Ontology: Phenolic glycosides -INCHIKEY: DSMWJDJWYGMEBO-PRFRQLEPSA-N -SMILES: O=C(O)C(OC(=O)C=CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -323.04999 1000 - -NAME: salviaflaside -PRECURSORMZ: 521.1974882238052 -PRECURSORTYPE: M-H -FORMULA: C24H26O13 -Ontology: Phenolic glycosides -INCHIKEY: DSMWJDJWYGMEBO-PRFRQLEPSA-N -SMILES: O=C(O)C(OC(=O)C=CC1=CC=C(O)C(OC2OC(CO)C(O)C(O)C2O)=C1)CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.94 120 -160.94 1000 -323.04999 70 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 535.0974053276909 -PRECURSORTYPE: M-H -FORMULA: C26H32O12 -Ontology: Phenolic glycosides -INCHIKEY: OCPITUSJSRGORS-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC3=CC=C(O)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.07999 80 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 535.0974053276909 -PRECURSORTYPE: M-H -FORMULA: C26H32O12 -Ontology: Phenolic glycosides -INCHIKEY: OCPITUSJSRGORS-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)CC3=CC=C(O)C=C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -266.94 1000 -345.73999 120 -428.25 190 - -NAME: 3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid -PRECURSORMZ: 403.14770253499347 -PRECURSORTYPE: M-H -FORMULA: C23H32O6 -Ontology: Chromones -INCHIKEY: UDVTWMLZUGXNQM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C(OC)C(=C(O)C2=C1OC(C)C(C2=O)C)CC=C(C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -359.17001 1000 - -NAME: 3-[5-hydroxy-7-methoxy-2,3-dimethyl-6-(3-methylbut-2-enyl)-4-oxo-2,3-dihydrochromen-8-yl]hexanoic acid -PRECURSORMZ: 403.14770253499347 -PRECURSORTYPE: M-H -FORMULA: C23H32O6 -Ontology: Chromones -INCHIKEY: UDVTWMLZUGXNQM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C(OC)C(=C(O)C2=C1OC(C)C(C2=O)C)CC=C(C)C)CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -227.02 170 -244.98 140 -273.01999 1000 -287.04999 80 -313.04001 270 -359.17001 270 - -NAME: 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0?,??.0?,?.0??,??]docosa-3(11),4,9-triene-8,17-dione -PRECURSORMZ: 443.3515393487338 -PRECURSORTYPE: M-H -FORMULA: C25H32O7 -Ontology: Xanthenes -INCHIKEY: GBKCPBPYMRGRKL-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C5C(OC(=O)CCC5(C)C4C3)(C)C)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -381.23999 150 - -NAME: 21-hydroxy-10-methoxy-1,4,14,19,19-pentamethyl-2,7,18-trioxapentacyclo[11.9.0.0?,??.0?,?.0??,??]docosa-3(11),4,9-triene-8,17-dione -PRECURSORMZ: 443.3515393487338 -PRECURSORTYPE: M-H -FORMULA: C25H32O7 -Ontology: Xanthenes -INCHIKEY: GBKCPBPYMRGRKL-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1C(OC)=C3C(OC4(C)CC(O)C5C(OC(=O)CCC5(C)C4C3)(C)C)=C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -247.75999 180 -385.07999 1000 - -NAME: methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 349.1005113389757 -PRECURSORTYPE: M-H -FORMULA: C17H18O8 -Ontology: Naphthopyranones -INCHIKEY: HILBWEPXZDMOAE-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -201.03999 110 -272.94 1000 - -NAME: methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate -PRECURSORMZ: 349.1005113389757 -PRECURSORTYPE: M-H -FORMULA: C17H18O8 -Ontology: Naphthopyranones -INCHIKEY: HILBWEPXZDMOAE-UHFFFAOYSA-N -SMILES: O=C(OC)CC1OC(C)C2(O)C(=O)C=3C=CC=C(O)C3C(=O)C2(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -170.89 100 -201.03999 110 -246.94 560 -272.94 1000 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2258780343192 -PRECURSORTYPE: M-H -FORMULA: C22H30O4 -Ontology: Coumarans -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.06 1000 -293.19 670 -312.26999 990 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2258780343192 -PRECURSORTYPE: M-H -FORMULA: C22H30O4 -Ontology: Coumarans -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -175.03999 450 -229.12 290 -240.06 430 -293.12 180 -295.14001 1000 -312.26999 170 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol -PRECURSORMZ: 315.2342726763557 -PRECURSORTYPE: M-H -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: ZVLQJRXSGVAHOI-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -217.00999 250 -243.13 80 -247.07001 210 -259.07999 1000 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-pentylbenzene-1,3-diol -PRECURSORMZ: 315.2342726763557 -PRECURSORTYPE: M-H -FORMULA: C21H32O2 -Ontology: Resorcinols -INCHIKEY: ZVLQJRXSGVAHOI-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -205.10001 80 -217.00999 250 -243.13 80 -247.07001 210 -259.07999 1000 -271.10999 220 - -NAME: methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate -PRECURSORMZ: 254.0319319504958 -PRECURSORTYPE: M-H -FORMULA: C11H13NO6 -Ontology: Hippuric acids and derivatives -INCHIKEY: NQIZIOGKLJAGSU-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=C(O)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.91 380 -223.95 1000 - -NAME: methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate -PRECURSORMZ: 254.0319319504958 -PRECURSORTYPE: M-H -FORMULA: C11H13NO6 -Ontology: Hippuric acids and derivatives -INCHIKEY: NQIZIOGKLJAGSU-UHFFFAOYSA-N -SMILES: O=C(OC)C(N=C(O)C=1C=CC=C(O)C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.92 150 -159.89999 500 -177.98 1000 -191.91 380 -203.87 550 -223.95 1000 - -NAME: [(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate -PRECURSORMZ: 305.11280018199574 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NEIIKBWBBCJSQU-JNTDTDGQSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -206.92 240 - -NAME: [(1R,3aR,5R,5aR,8aR,9aR)-1,5,8a-trimethyl-2,8-dioxo-3a,4,5,5a,9,9a-hexahydro-1H-azuleno[6,5-b]furan-9-yl] acetate -PRECURSORMZ: 305.11280018199574 -PRECURSORTYPE: M-H -FORMULA: C17H22O5 -Ontology: Sesquiterpene lactones -INCHIKEY: NEIIKBWBBCJSQU-JNTDTDGQSA-N -SMILES: O=C(OC1C2C(OC(=O)C2C)CC(C)C3C=CC(=O)C13C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -228.10001 150 - -NAME: 3,4,8-trihydroxychromen-2-one -PRECURSORMZ: 193.0506393432617 -PRECURSORTYPE: M-H -FORMULA: C9H6O5 -Ontology: 4-hydroxycoumarins -INCHIKEY: OJIYXYUCRVFSRV-UHFFFAOYSA-N -SMILES: O=C1OC=2C(O)=CC=CC2C(O)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -106.97 1000 - -NAME: 9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.0?,?.0?,?]tetradeca-1,7,9-trien-11-one -PRECURSORMZ: 335.13506295340403 -PRECURSORTYPE: M-H -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: NGRRXMZEVSBATO-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC)C=C3OC4C(C3=C2OC(C=5C=CC=CC5)C1)C4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -228.94 990 -261.07999 70 -293.12 280 - -NAME: 9-methoxy-4,4-dimethyl-13-phenyl-6,14-dioxatetracyclo[8.4.0.0?,?.0?,?]tetradeca-1,7,9-trien-11-one -PRECURSORMZ: 335.13506295340403 -PRECURSORTYPE: M-H -FORMULA: C21H20O4 -Ontology: Pyranoflavonoids -INCHIKEY: NGRRXMZEVSBATO-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC)C=C3OC4C(C3=C2OC(C=5C=CC=CC5)C1)C4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -214 70 -216.03999 70 -261.07999 70 -293.12 280 - -NAME: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one -PRECURSORMZ: 155.05550270080568 -PRECURSORTYPE: M-H -FORMULA: C8H12O3 -Ontology: 1,2-diols -INCHIKEY: LFRFNLMDZHTVHB-UHFFFAOYSA-N -SMILES: O=C1C=C(CCC)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -109.05 320 -125.05 260 - -NAME: 4,5-dihydroxy-3-propylcyclopent-2-en-1-one -PRECURSORMZ: 155.05550270080568 -PRECURSORTYPE: M-H -FORMULA: C8H12O3 -Ontology: 1,2-diols -INCHIKEY: LFRFNLMDZHTVHB-UHFFFAOYSA-N -SMILES: O=C1C=C(CCC)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -126.97 1000 - -NAME: 4-oxo-5-phenylpentanoic acid -PRECURSORMZ: 191.05262877449158 -PRECURSORTYPE: M-H -FORMULA: C11H12O3 -Ontology: Medium-chain keto acids and derivatives -INCHIKEY: LTNSOYZGFPWHOF-UHFFFAOYSA-N -SMILES: O=C(O)CCC(=O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -98.92 1000 - -NAME: 4-oxo-5-phenylpentanoic acid -PRECURSORMZ: 191.05262877449158 -PRECURSORTYPE: M-H -FORMULA: C11H12O3 -Ontology: Medium-chain keto acids and derivatives -INCHIKEY: LTNSOYZGFPWHOF-UHFFFAOYSA-N -SMILES: O=C(O)CCC(=O)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -98.92 1000 -146.97 770 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.14776102701825 -PRECURSORTYPE: M-H -FORMULA: C17H20O6 -Ontology: Catechols -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.96001 1000 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.1982223510742 -PRECURSORTYPE: M-H -FORMULA: C24H28O8 -Ontology: Furopyrans -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -325.07999 140 -355.09 70 -363.17001 50 -399.07999 1000 -413.06 120 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.1982223510742 -PRECURSORTYPE: M-H -FORMULA: C24H28O8 -Ontology: Furopyrans -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005244; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -325.07999 140 -337.12 260 -369.07999 170 -381.10001 260 -399.07999 1000 -413.06 120 - -NAME: Meglutol -PRECURSORMZ: 161.05021421936738 -PRECURSORTYPE: M-H -FORMULA: C6H10O5 -Ontology: Hydroxy fatty acids -INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.96 60 - -NAME: Meglutol -PRECURSORMZ: 161.05021421936738 -PRECURSORTYPE: M-H -FORMULA: C6H10O5 -Ontology: Hydroxy fatty acids -INCHIKEY: NPOAOTPXWNWTSH-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -96.96 60 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 325.20618693033856 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenylpropanoic acids -INCHIKEY: BNLUQONOBPMVBG-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1C=C(C(OC)=CC1O)C2OC(=O)C(O)(C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.97 1000 - -NAME: 3-[5-(3,4-dihydroxy-4-methyl-5-oxooxolan-2-yl)-2-hydroxy-4-methoxyphenyl]propanoic acid -PRECURSORMZ: 325.20618693033856 -PRECURSORTYPE: M-H -FORMULA: C15H18O8 -Ontology: Phenylpropanoic acids -INCHIKEY: BNLUQONOBPMVBG-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1C=C(C(OC)=CC1O)C2OC(=O)C(O)(C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.97 1000 - -NAME: 1-[3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone -PRECURSORMZ: 235.03887374312788 -PRECURSORTYPE: M-H -FORMULA: C13H16O4 -Ontology: Acetophenones -INCHIKEY: XFIALOBGPJCAMB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C2OC(C(O)C2=C1)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.96001 460 -176.96001 1000 -205.09 60 - -NAME: 1-[3-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]ethanone -PRECURSORMZ: 235.03887374312788 -PRECURSORTYPE: M-H -FORMULA: C13H16O4 -Ontology: Acetophenones -INCHIKEY: XFIALOBGPJCAMB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C2OC(C(O)C2=C1)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.94 400 -148.96001 1000 -205.09 70 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.2144803133878 -PRECURSORTYPE: M-H -FORMULA: C18H24O4 -Ontology: Diterpenoids -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -217 250 -245.02 1000 -245.10001 210 - -NAME: Grayanotoxin I -PRECURSORMZ: 411.2283372145433 -PRECURSORTYPE: M-H -FORMULA: C22H36O7 -Ontology: Leucothol and grayanotoxane diterpenoids -INCHIKEY: NXCYBYJXCJWMRY-VGBBEZPXSA-N -SMILES: O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -351.16 1000 - -NAME: Grayanotoxin I -PRECURSORMZ: 411.2283372145433 -PRECURSORTYPE: M-H -FORMULA: C22H36O7 -Ontology: Leucothol and grayanotoxane diterpenoids -INCHIKEY: NXCYBYJXCJWMRY-VGBBEZPXSA-N -SMILES: O=C(OC1C2CCC3C(O)(C)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -279.07001 290 -351.14001 1000 - -NAME: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 275.1266273049747 -PRECURSORTYPE: M-H -FORMULA: C15H16O5 -Ontology: Furanochromones -INCHIKEY: LJSWMDKKEBOERP-LBPRGKRZSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -203.03999 100 -216.98 1000 - -NAME: (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 275.1266273049747 -PRECURSORTYPE: M-H -FORMULA: C15H16O5 -Ontology: Furanochromones -INCHIKEY: LJSWMDKKEBOERP-LBPRGKRZSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(O)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.05 170 -203.03999 760 -247.09 100 - -NAME: Uncarine c -PRECURSORMZ: 367.2253526661494 -PRECURSORTYPE: M-H -FORMULA: C21H24N2O4 -Ontology: Indolizidines -INCHIKEY: JMIAZDVHNCCPDM-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -158.08 80 -198.07001 90 -265.17001 100 -291.20001 120 -307.17999 310 - -NAME: Uncarine c -PRECURSORMZ: 367.2253526661494 -PRECURSORTYPE: M-H -FORMULA: C21H24N2O4 -Ontology: Indolizidines -INCHIKEY: JMIAZDVHNCCPDM-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(C)C2CN3CCC4(C(O)=NC=5C=CC=CC54)C3CC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -127.04 530 -174.05 60 -197.05 250 -291.20001 120 -292.89001 350 -311.14999 60 -323.17001 400 -335.17001 350 -342.98999 70 -353.07999 160 - -NAME: (1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid -PRECURSORMZ: 265.1404502175071 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: IOYVXXQKVQKQIG-ZJPTYJIISA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)C)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.09 430 -217.10001 200 - -NAME: (1S,8R,9R)-8-hydroxy-4-(propan-2-ylidene)-10-oxatricyclo[7.2.1.01,5]dodecane-8-carboxylic acid -PRECURSORMZ: 265.1404502175071 -PRECURSORTYPE: M-H -FORMULA: C15H22O4 -Ontology: Alpha hydroxy acids and derivatives -INCHIKEY: IOYVXXQKVQKQIG-ZJPTYJIISA-N -SMILES: O=C(O)C1(O)CCC2C(=C(C)C)CCC32COC1C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.07001 260 -171.09 1000 -217.10001 120 - -NAME: cephalochromin -PRECURSORMZ: 517.2293701171875 -PRECURSORTYPE: M-H -FORMULA: C28H22O10 -Ontology: Naphthopyranones -INCHIKEY: JGQBYBXYRUCBQY-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(O)=CC(O)=C(C3=CC2OC(C)C1)C4=C(O)C=C(O)C=5C(O)=C6C(=O)CC(OC6=CC54)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -243.00999 50 -258.04001 1000 -299.04001 180 -430.23001 80 -449.14001 890 -455.17001 80 -472.26999 120 -498.14999 250 - -NAME: cephalochromin -PRECURSORMZ: 517.2293701171875 -PRECURSORTYPE: M-H -FORMULA: C28H22O10 -Ontology: Naphthopyranones -INCHIKEY: JGQBYBXYRUCBQY-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(O)=CC(O)=C(C3=CC2OC(C)C1)C4=C(O)C=C(O)C=5C(O)=C6C(=O)CC(OC6=CC54)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -258.04001 540 -363.03 80 -401.07001 120 -413.10001 100 -415 260 -431.09 330 -449.14001 480 -457.04999 1000 -472.26999 70 -498.14999 130 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.0905848911831 -PRECURSORTYPE: M-H -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -179.00999 100 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.0905848911831 -PRECURSORTYPE: M-H -FORMULA: C26H30O13 -Ontology: Terpene glycosides -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -220.96001 1000 - -NAME: (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid -PRECURSORMZ: 543.1645711263021 -PRECURSORTYPE: M-H -FORMULA: C23H28O13S -Ontology: Terpene glycosides -INCHIKEY: IRBLIRNSGBXQFB-HJOPEMAASA-N -SMILES: O=C(OCC12C3OC4(C)CC(O3)(C2CC41OC5OC(CO)C(O)C(O)C5O)S(=O)(=O)O)C=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -194.89 190 -242.96001 110 -316.95001 230 -334.98001 1000 -395.98999 110 - -NAME: (3S,5R,8S)-2-[(benzoyloxy)methyl]-8-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dioxatetracyclo[4.3.1.0?,?.0?,?]decane-6-sulfonic acid -PRECURSORMZ: 543.1645711263021 -PRECURSORTYPE: M-H -FORMULA: C23H28O13S -Ontology: Terpene glycosides -INCHIKEY: IRBLIRNSGBXQFB-HJOPEMAASA-N -SMILES: O=C(OCC12C3OC4(C)CC(O3)(C2CC41OC5OC(CO)C(O)C(O)C5O)S(=O)(=O)O)C=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -212.92 140 -258.97 230 -421.01999 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[[7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.2700855152027 -PRECURSORTYPE: M-H -FORMULA: C26H34O11 -Ontology: Lignan glycosides -INCHIKEY: AHYOMNWKYGMYMB-CIEFDVMPSA-N -SMILES: OC1=CC=C(C=C1OC)C2C3=CC(O)=C(OC)C=C3CC(CO)C2COC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -344.10999 740 -359.12 1000 - -NAME: (4aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 273.2448758212003 -PRECURSORTYPE: M-H -FORMULA: C17H22O3 -Ontology: Diterpenoids -INCHIKEY: JMBKXUYCBVKSSY-OMOCHNIRSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2C3(C)CCCC(C)(C)C3C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -187.00999 80 -189.03 130 -243.08 800 -257.10001 1000 - -NAME: (4aS)-6,7-dihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 273.2448758212003 -PRECURSORTYPE: M-H -FORMULA: C17H22O3 -Ontology: Diterpenoids -INCHIKEY: JMBKXUYCBVKSSY-OMOCHNIRSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2C3(C)CCCC(C)(C)C3C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -187.96001 340 -200.98 290 -215.05 240 -242.05 60 -243.08 810 -257.10001 1000 - -NAME: (2S,3S,4S,8R,9S,13R,14R,15S,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadecan-11-one -PRECURSORMZ: 367.1762288411458 -PRECURSORTYPE: M-H -FORMULA: C19H28O7 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: YEMMVDQCVABATJ-BQHDQPCHSA-N -SMILES: O=C1OC2C(O)C3C(=C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C1C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -137.05 50 -163.03999 50 -241.10001 70 -261.13 50 -303.13 100 -323.12 170 - -NAME: (2S,3S,4S,8R,9S,13R,14R,15S,16R)-3,4,8,14,15-pentahydroxy-2,13,16-trimethyl-6-methylidene-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadecan-11-one -PRECURSORMZ: 367.1762288411458 -PRECURSORTYPE: M-H -FORMULA: C19H28O7 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: YEMMVDQCVABATJ-BQHDQPCHSA-N -SMILES: O=C1OC2C(O)C3C(=C)CC(O)C(O)C3(C)C4C(O)C(O)C(C)C1C24C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -205.11 80 -254.13 60 -269.14999 240 -331.07001 1000 - -NAME: 4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid -PRECURSORMZ: 437.2668914794922 -PRECURSORTYPE: M-H -FORMULA: C25H26O7 -Ontology: Benzophenones -INCHIKEY: MLSVKXQHUTYXHD-VIZOYTHASA-N -SMILES: O=CC1=CC(=CC(O)=C1C(=O)C=2C(O)=CC=C(C2O)CC=C(C)CCC=C(C)C)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -419.17999 1000 - -NAME: 4-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid -PRECURSORMZ: 437.2668914794922 -PRECURSORTYPE: M-H -FORMULA: C25H26O7 -Ontology: Benzophenones -INCHIKEY: MLSVKXQHUTYXHD-VIZOYTHASA-N -SMILES: O=CC1=CC(=CC(O)=C1C(=O)C=2C(O)=CC=C(C2O)CC=C(C)CCC=C(C)C)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -305.07001 60 -357.14001 70 -419.17999 1000 - -NAME: conocarpan -PRECURSORMZ: 265.1205093708444 -PRECURSORTYPE: M-H -FORMULA: C18H18O2 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: GXJSAHXNLJFDPO-CGBXWHSCSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -96.72 1000 -179.00999 50 -186.92 50 -247.00999 200 - -NAME: conocarpan -PRECURSORMZ: 265.1205093708444 -PRECURSORTYPE: M-H -FORMULA: C18H18O2 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: GXJSAHXNLJFDPO-CGBXWHSCSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC=C(C=CC)C=C3C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -118.85 1000 -170.78999 60 - -NAME: Ochrephilone -PRECURSORMZ: 381.26691818237305 -PRECURSORTYPE: M-H -FORMULA: C23H26O5 -Ontology: Cyclohexenones -INCHIKEY: GAIVGINVGXHEIA-ZAAJWPAISA-N -SMILES: O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -144.99001 50 -187.00999 1000 -214.95 250 -227.96001 690 -269.10999 120 -269.98999 110 -293.17001 210 -309.13 220 - -NAME: Ochrephilone -PRECURSORMZ: 381.26691818237305 -PRECURSORTYPE: M-H -FORMULA: C23H26O5 -Ontology: Cyclohexenones -INCHIKEY: GAIVGINVGXHEIA-ZAAJWPAISA-N -SMILES: O=C1OC2(C(=O)C=C3C=C(OC=C3C2C1C(=O)C)C=CC(=CC(C)CC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -186.99001 220 -197.05 60 -214.95 120 -226.02 160 -227.96001 340 -231.00999 670 -253.05 70 -269.04999 100 -293.13 80 -295.09 1000 -309.10999 60 -319.07999 130 - -NAME: [(6E,10Z)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate -PRECURSORMZ: 361.022632718836 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: XZPCFZLGAZNCOI-HWPGSNGASA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)CC(C)C)C1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -215.08 190 - -NAME: [(6E,10Z)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate -PRECURSORMZ: 361.022632718836 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Germacranolides and derivatives -INCHIKEY: XZPCFZLGAZNCOI-HWPGSNGASA-N -SMILES: O=CC1=CCCC(=CC2OC(=O)C(=C)C2C(OC(=O)CC(C)C)C1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -215.13 100 - -NAME: cyclopeptine -PRECURSORMZ: 279.17979125976564 -PRECURSORTYPE: M-H -FORMULA: C17H16N2O2 -Ontology: 1,4-benzodiazepines -INCHIKEY: KSQNKZMAMGACTL-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C(N1C)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.92 350 -261.01999 1000 - -NAME: methyl 3,4,5-trihydroxycyclohexene-1-carboxylate -PRECURSORMZ: 186.9457205695075 -PRECURSORTYPE: M-H -FORMULA: C8H12O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: LSNUUAUXWJZSFD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.96 170 - -NAME: methyl 3,4,5-trihydroxycyclohexene-1-carboxylate -PRECURSORMZ: 186.9457205695075 -PRECURSORTYPE: M-H -FORMULA: C8H12O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: LSNUUAUXWJZSFD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -112.91 410 - -NAME: [1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate -PRECURSORMZ: 365.295516204834 -PRECURSORTYPE: M-H -FORMULA: C21H34O5 -Ontology: Long-chain fatty alcohols -INCHIKEY: XPDBYTRMUWQPTF-UHFFFAOYSA-N -SMILES: O=C(OC(CC=1C=C(O)C=C(O)C1)CCCCCCCCCC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -165 760 - -NAME: [1-(3,5-dihydroxyphenyl)-12-hydroxytridecan-2-yl] acetate -PRECURSORMZ: 365.295516204834 -PRECURSORTYPE: M-H -FORMULA: C21H34O5 -Ontology: Long-chain fatty alcohols -INCHIKEY: XPDBYTRMUWQPTF-UHFFFAOYSA-N -SMILES: O=C(OC(CC=1C=C(O)C=C(O)C1)CCCCCCCCCC(O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -122.84 1000 -165 620 -263.14001 610 - -NAME: 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 383.3058249733665 -PRECURSORTYPE: M-H -FORMULA: C24H32O4 -Ontology: Resorcinols -INCHIKEY: JDIDEXHTJXTVES-HYXAFXHYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -219.08 110 -247.13 920 -295.23001 350 -321.23999 360 -337.20999 1000 - -NAME: 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol -PRECURSORMZ: 383.3058249733665 -PRECURSORTYPE: M-H -FORMULA: C24H32O4 -Ontology: Resorcinols -INCHIKEY: JDIDEXHTJXTVES-HYXAFXHYSA-N -SMILES: OC=1C=C(O)C=C(C1)CCCC=CCCCCCCCC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -160.88 180 -219.08 60 -247.13 530 -273.17999 540 -297.16 740 -313.22 1000 -321.23999 200 -337.20999 570 -347.19 70 - -NAME: (1R,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione -PRECURSORMZ: 495.26036241319446 -PRECURSORTYPE: M-H -FORMULA: C28H32O8 -Ontology: Butenolides -INCHIKEY: POOKHYNGUAZJAE-ZTHROODHSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3(C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -187.03999 80 -201.03 150 -215.07001 290 -227.05 110 -243.07001 100 -253.10001 110 -257.06 310 -267.09 120 -279.10001 120 -283.09 310 -293.12 110 -295.12 490 -305.12 120 -319.12 60 -323.14001 1000 -333.14001 200 -338.13 280 -345.14999 70 -347.13 210 -349.10999 430 -356.14001 60 -365.14999 140 -383.10999 390 -401.12 260 -415.14999 310 -427.07999 980 - -NAME: (1R,4S,7R,8S)-7-[(2E,4E)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2S)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2E,4E)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione -PRECURSORMZ: 495.26036241319446 -PRECURSORTYPE: M-H -FORMULA: C28H32O8 -Ontology: Butenolides -INCHIKEY: POOKHYNGUAZJAE-ZTHROODHSA-N -SMILES: O=C1OC(C(O)=C1C)(C)C2C(C(=O)C=CC=CC)C3(C(=O)C(=C(O)C=CC=CC)C2C(O)(C3=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -189.03 60 -201.03 60 -203.07001 180 -215.07001 120 -217.05 120 -229.07001 120 -253.10001 50 -295.12 200 -321.14999 150 -323.14001 400 -338.13 110 -349.10999 180 -363.16 50 -365.14999 60 -389.19 260 -409.12 50 -427.07999 390 -433.14999 1000 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2381995249603 -PRECURSORTYPE: M-H -FORMULA: C27H33N5O5 -Ontology: Macrolactams -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005373; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -274.03 1000 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2381995249603 -PRECURSORTYPE: M-H -FORMULA: C27H33N5O5 -Ontology: Macrolactams -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005374; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -144.05 130 -213.08 170 -274.03 1000 - -NAME: 6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 461.07540457589283 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WLSOGIGMSWCVID-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC3C4=CC(O)=C(OC)C(O)=C4C(=O)OC3C)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -220.92 1000 - -NAME: 6-[(6,8-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 461.07540457589283 -PRECURSORTYPE: M-H -FORMULA: C22H22O11 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WLSOGIGMSWCVID-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC3C4=CC(O)=C(OC)C(O)=C4C(=O)OC3C)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -179.84 60 -205.88 360 -220.92 1000 -373.16 50 - -NAME: 2',4',11-trioxaspiro[tricyclo[4.4.1.0?,?]undecane-2,3'-tricyclo[7.3.1.0?,??]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol -PRECURSORMZ: 351.0945985855595 -PRECURSORTYPE: M-H -FORMULA: C20H16O6 -Ontology: Naphthalenes -INCHIKEY: SNMGCHVOXFNCCF-UHFFFAOYSA-N -SMILES: OC1C=CC(O)C23OC13C(O)C=CC42OC5=CC=CC=6C=CC=C(O4)C56 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -254.87 50 -289.12 330 -295.09 300 -307.01001 1000 -322.10999 100 - -NAME: 2',4',11-trioxaspiro[tricyclo[4.4.1.0?,?]undecane-2,3'-tricyclo[7.3.1.0?,??]tridecane]-1'(12'),3,5',7',8,9'(13'),10'-heptaene-5,7,10-triol -PRECURSORMZ: 351.0945985855595 -PRECURSORTYPE: M-H -FORMULA: C20H16O6 -Ontology: Naphthalenes -INCHIKEY: SNMGCHVOXFNCCF-UHFFFAOYSA-N -SMILES: OC1C=CC(O)C23OC13C(O)C=CC42OC5=CC=CC=6C=CC=C(O4)C56 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.88 1000 -289.12 60 -307.01001 180 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2299318666811 -PRECURSORTYPE: M-H -FORMULA: C25H39NO5 -Ontology: Aspochalasins -INCHIKEY: VMCFTVWDHVWSOB-UHFFFAOYSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -312.20999 100 -399.19 260 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2299318666811 -PRECURSORTYPE: M-H -FORMULA: C25H39NO5 -Ontology: Aspochalasins -INCHIKEY: VMCFTVWDHVWSOB-UHFFFAOYSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -165.10001 90 -300.23001 300 -316.20999 1000 -356.22 150 -399.19 220 - -NAME: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one -PRECURSORMZ: 1097.4455871582031 -PRECURSORTYPE: M-H -FORMULA: C53H78O24 -Ontology: Oligosaccharides -INCHIKEY: GRZRQKSQIMICPO-RSCYJRMKSA-N -SMILES: O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(OC)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C(OC)C(=O)C(O)C(O)C)C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -948.66998 1000 - -NAME: (2S,3S)-2-[(2S,4R,5R,6R)-4-[(4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one -PRECURSORMZ: 1097.4455871582031 -PRECURSORTYPE: M-H -FORMULA: C53H78O24 -Ontology: Oligosaccharides -INCHIKEY: GRZRQKSQIMICPO-RSCYJRMKSA-N -SMILES: O=C1C2=C(O)C3=C(O)C(=C(OC4OC(C)C(OC)C(OC5OC(C)C(O)C(O)C5)C4)C=C3C=C2CC(C(OC)C(=O)C(O)C(O)C)C1OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(O)C(O)(C)C8)C7)C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.94 1000 -948.66998 140 -1021.39001 310 - -NAME: 7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one -PRECURSORMZ: 627.1332465277778 -PRECURSORTYPE: M-H -FORMULA: C33H24O13 -Ontology: Coumarin glycosides -INCHIKEY: IKMYHRZEPWIULH-JJPXTECOSA-N -SMILES: O=C1OC=2C=C(OC3=CC4=CC=C(O)C(=C4OC3=O)C5=C(OC6OC(C)C(O)C(O)C6O)C=CC=7C=CC(=O)OC75)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005400; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -393.04001 540 -437.04001 1000 - -NAME: 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 382.13390858968097 -PRECURSORTYPE: M-H -FORMULA: C19H17N3O6 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: IXQCQOLLSMIABK-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1N=C(O)C2N(C(=O)C3=CC=C(C=C3)N(=O)=O)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -219 1000 - -NAME: 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 382.13390858968097 -PRECURSORTYPE: M-H -FORMULA: C19H17N3O6 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: IXQCQOLLSMIABK-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1N=C(O)C2N(C(=O)C3=CC=C(C=C3)N(=O)=O)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.97 450 -191.02 200 -216.92 750 -218.96001 1000 -289.01001 80 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.4299240112305 -PRECURSORTYPE: M-H -FORMULA: C59H86O26 -Ontology: Oligosaccharides -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1061.39001 1000 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.4299240112305 -PRECURSORTYPE: M-H -FORMULA: C59H86O26 -Ontology: Oligosaccharides -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -586.12 220 -658.26001 120 -973.34998 1000 - -NAME: peniprequinolone -PRECURSORMZ: 382.2820587158203 -PRECURSORTYPE: M-H -FORMULA: C22H25NO5 -Ontology: Phenylquinolines -INCHIKEY: ZRZQXSGEIJXJEO-RBBKRZOGSA-N -SMILES: OC1=NC=2C=CC(=C(O)C2C(O)(C3=CC=C(OC)C=C3)C1OC)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -215.06 100 -243.08 190 -274.10001 350 -306.17001 320 -349.17001 1000 -350.17999 680 - -NAME: peniprequinolone -PRECURSORMZ: 382.2820587158203 -PRECURSORTYPE: M-H -FORMULA: C22H25NO5 -Ontology: Phenylquinolines -INCHIKEY: ZRZQXSGEIJXJEO-RBBKRZOGSA-N -SMILES: OC1=NC=2C=CC(=C(O)C2C(O)(C3=CC=C(OC)C=C3)C1OC)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -247.95 140 -251.99001 90 -261.04001 90 -279.04001 70 -289.04999 130 -310.14001 190 -317.07001 810 -332.14001 1000 -338.14001 60 -349.13 340 -364.17001 440 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.4237952599159 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -575.28003 1000 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.4237952599159 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Oligosaccharides -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -429.16 1000 -575.28003 840 - -NAME: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0?,?]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione -PRECURSORMZ: 363.11671309037644 -PRECURSORTYPE: M-H -FORMULA: C18H17ClO6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WYZWZEOGROVVHK-RPJJWQTDSA-N -SMILES: O=C1OC(C)CC2OC2C=CC=CC(=O)CC=3C(Cl)=C(O)C=C(O)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -156.91 100 -171.00999 60 -174.95 100 -208.97 220 -222.97 130 -237.02 240 -246.98 270 -253.03999 150 -258.95999 160 -273.01999 80 -281.06 260 -299.04999 440 -304.04001 60 -309.07001 390 -327.06 1000 - -NAME: (4R,6S,8S,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0?,?]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione -PRECURSORMZ: 363.11671309037644 -PRECURSORTYPE: M-H -FORMULA: C18H17ClO6 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: WYZWZEOGROVVHK-RPJJWQTDSA-N -SMILES: O=C1OC(C)CC2OC2C=CC=CC(=O)CC=3C(Cl)=C(O)C=C(O)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -156.91 70 -174.95 70 -208.97 160 -210.99001 340 -215.02 110 -222.97 100 -223.94 1000 -235.06 60 -238.95 50 -246.94 220 -248.95 120 -251.03999 140 -255.00999 150 -260.92999 160 -274.95001 190 -276.97 410 -281.06 190 -283.06 790 -299.04999 320 -309.07001 280 -317.01999 110 - -NAME: pencolide -PRECURSORMZ: 265.0138444166917 -PRECURSORTYPE: M+NH4 -FORMULA: C9H9NO4 -Ontology: Alpha amino acids and derivatives -INCHIKEY: NFDKQFGUQFNACT-UTCJRWHESA-N -SMILES: O=C(O)C(=CC)N1C(=O)C=C(C1=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005427; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -184.92999 580 - -NAME: pencolide -PRECURSORMZ: 265.0138444166917 -PRECURSORTYPE: M+NH4 -FORMULA: C9H9NO4 -Ontology: Alpha amino acids and derivatives -INCHIKEY: NFDKQFGUQFNACT-UTCJRWHESA-N -SMILES: O=C(O)C(=CC)N1C(=O)C=C(C1=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005428; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.98 60 -188.98 1000 - -NAME: andrastin A -PRECURSORMZ: 485.2923889160156 -PRECURSORTYPE: M-H -FORMULA: C28H38O7 -Ontology: Steroid esters -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -393.29999 340 -409.29999 1000 -452.69 260 - -NAME: andrastin A -PRECURSORMZ: 485.2923889160156 -PRECURSORTYPE: M-H -FORMULA: C28H38O7 -Ontology: Steroid esters -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -365.14001 180 -393.16 780 -409.20999 1000 -452.69 140 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.2529873318142 -PRECURSORTYPE: M-H -FORMULA: C25H28O5 -Ontology: 8-prenylated isoflavanones -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.94 1000 -242.00999 820 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.4813571506077 -PRECURSORTYPE: M-H -FORMULA: C41H56N8O7 -Ontology: Hybrid peptides -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -381.20999 90 -446.26001 500 -601.32001 490 -618.33002 1000 -727.42999 460 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.4813571506077 -PRECURSORTYPE: M-H -FORMULA: C41H56N8O7 -Ontology: Hybrid peptides -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -229.13 80 -381.10001 100 -399.16 250 -428.23001 170 -446.26001 500 -457.23001 360 -472.13 110 -489.23999 420 -510.22 270 -557.32001 150 -598.31 100 -601.32001 490 -618.33002 1000 -727.42999 460 - -NAME: methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate -PRECURSORMZ: 451.1284035130551 -PRECURSORTYPE: M-H -FORMULA: C23H32O9 -Ontology: Phenolic glycosides -INCHIKEY: GNMYZMZOACOUID-ZZQZINJVSA-N -SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1CCC=CC=CCCC)C2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -418.51999 590 - -NAME: methyl 2,4-dihydroxy-6-[(3Z,5Z)-nona-3,5-dienyl]-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoate -PRECURSORMZ: 451.1284035130551 -PRECURSORTYPE: M-H -FORMULA: C23H32O9 -Ontology: Phenolic glycosides -INCHIKEY: GNMYZMZOACOUID-ZZQZINJVSA-N -SMILES: O=C(OC)C1=C(O)C(=C(O)C=C1CCC=CC=CCCC)C2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -214.96001 90 -228.08 90 -256.07001 80 -299.06 530 -330.97 1000 -418.51999 60 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.5314208984375 -PRECURSORTYPE: M-H -FORMULA: C50H65NO13 -Ontology: Sesterterpenoids -INCHIKEY: KANPTSQTXUUWJP-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -547.31 90 -678.42999 60 -722.47998 1000 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.28089599609376 -PRECURSORTYPE: M-H -FORMULA: C26H34O6 -Ontology: Naphthopyrans -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -166.96001 150 -311.12 1000 -341.14999 90 -351.14999 470 -391.17999 200 -397.23001 150 -423.19 430 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.28089599609376 -PRECURSORTYPE: M-H -FORMULA: C26H34O6 -Ontology: Naphthopyrans -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -166.96001 120 -283.09 190 -309.12 50 -309.17001 130 -311.12 800 -337.20001 150 -341.14999 70 -351.13 390 -353.17999 760 -365.20001 410 -367.14999 1000 -381.14999 260 -391.17001 120 -397.23001 120 -423.19 340 - -NAME: 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one -PRECURSORMZ: 435.1184895833333 -PRECURSORTYPE: M-H -FORMULA: C25H24O7 -Ontology: 8-prenylated isoflavanones -INCHIKEY: DQNIDSLDXGTEPL-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=3C=CC(OC3C(=C2OC4OC5=CC(O)=CC=C5C14O)CC=C(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -389.14001 80 -407.09 1000 - -NAME: 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one -PRECURSORMZ: 435.1184895833333 -PRECURSORTYPE: M-H -FORMULA: C25H24O7 -Ontology: 8-prenylated isoflavanones -INCHIKEY: DQNIDSLDXGTEPL-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=3C=CC(OC3C(=C2OC4OC5=CC(O)=CC=C5C14O)CC=C(C)C)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.00999 90 -335.01001 80 -371.07001 60 -389.10999 1000 - -NAME: 1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol -PRECURSORMZ: 331.15464172363284 -PRECURSORTYPE: M-H -FORMULA: C19H24O5 -Ontology: Diphenylethers -INCHIKEY: FLLRZSQAKUHACV-UHFFFAOYSA-N -SMILES: OC=1C=C(OC2=CC(O)=C(C(=C2)C)CC(O)C(O)(C)C)C=C(C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -207.03 1000 - -NAME: 1-[2-hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol -PRECURSORMZ: 331.15464172363284 -PRECURSORTYPE: M-H -FORMULA: C19H24O5 -Ontology: Diphenylethers -INCHIKEY: FLLRZSQAKUHACV-UHFFFAOYSA-N -SMILES: OC=1C=C(OC2=CC(O)=C(C(=C2)C)CC(O)C(O)(C)C)C=C(C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -201.00999 60 -243.05 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.34169921875 -PRECURSORTYPE: M-H -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -242.95 50 -299.95999 250 -314 870 -408.03 50 -605.15002 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.34169921875 -PRECURSORTYPE: M-H -FORMULA: C34H42O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -254.96001 110 -271.97 220 -298.95999 670 -299.97 730 -315.01999 1000 -353.98999 70 -357.03 210 -369.04001 150 -380.01001 50 -408.01999 210 -423.07999 360 -590.13 110 -623.15002 350 - -NAME: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1937430245536 -PRECURSORTYPE: M-H -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: XMBZZLUIFFOAHR-HWKANZROSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -159.92999 230 -174.94 1000 -191.06 100 -323.10999 100 - -NAME: [6-[3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1937430245536 -PRECURSORTYPE: M-H -FORMULA: C22H30O14 -Ontology: Coumaric acids and derivatives -INCHIKEY: XMBZZLUIFFOAHR-HWKANZROSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -133.95 380 -148.92 390 -174.94 950 -177.92999 130 -190.99001 800 -264.98001 800 -337.04001 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.5580444335938 -PRECURSORTYPE: M-H -FORMULA: C52H80O24 -Ontology: Triterpene saponins -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -425.29001 370 -501.28 1000 -677.35999 80 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 755.2629043579102 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Iridoid O-glycosides -INCHIKEY: VWHCJIZYMBSOMV-OROXWWDISA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC(OC)=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -385.09 210 -511.17001 60 -659.02002 1000 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 755.2629043579102 -PRECURSORTYPE: M-H -FORMULA: C34H44O19 -Ontology: Iridoid O-glycosides -INCHIKEY: VWHCJIZYMBSOMV-OROXWWDISA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC(OC)=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -206.00999 80 -223.05 80 -427.06 170 -529.15002 1000 - -NAME: methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 461.24101638793945 -PRECURSORTYPE: M-H -FORMULA: C25H34O8 -Ontology: Diterpenoids -INCHIKEY: FEMTVABTBAWCEK-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -401.14999 1000 - -NAME: methyl 4,10-diacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 461.24101638793945 -PRECURSORTYPE: M-H -FORMULA: C25H34O8 -Ontology: Diterpenoids -INCHIKEY: FEMTVABTBAWCEK-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(OC(=O)C)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05 150 -359.17001 1000 - -NAME: methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 419.2061882019043 -PRECURSORTYPE: M-H -FORMULA: C23H32O7 -Ontology: Diterpenoids -INCHIKEY: WBEFPLHFVLPKHQ-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.07001 1000 -327.10999 760 - -NAME: methyl 10-acetyloxy-4,5,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate -PRECURSORMZ: 419.2061882019043 -PRECURSORTYPE: M-H -FORMULA: C23H32O7 -Ontology: Diterpenoids -INCHIKEY: WBEFPLHFVLPKHQ-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C2=CC(=CC(O)=C2C3(C)C(O)CCC(C(=O)OC)(C)C13)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -187.02 1000 -212 70 -238.00999 700 -253.03999 100 -265.07999 170 -285.07001 450 -303.06 410 -327.10999 210 - -NAME: 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide -PRECURSORMZ: 465.2252632367729 -PRECURSORTYPE: M-H -FORMULA: C23H38N4O6 -Ontology: Dipeptides -INCHIKEY: YHEIGYJZSXWHJB-MKICQXMISA-N -SMILES: O=C(C=CC=CC(O)C(O)C)N1CCCC1C(=O)N(C)C(C(=O)N(C)C(C(=N)O)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: 1-[(2E,4E)-6,7-Dihydroxy-2,4-octadienoyl]prolyl-N-methylvalyl-N2-methylalaninamide -PRECURSORMZ: 465.2252632367729 -PRECURSORTYPE: M-H -FORMULA: C23H38N4O6 -Ontology: Dipeptides -INCHIKEY: YHEIGYJZSXWHJB-MKICQXMISA-N -SMILES: O=C(C=CC=CC(O)C(O)C)N1CCCC1C(=O)N(C)C(C(=O)N(C)C(C(=N)O)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -403.26001 160 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.20371804308536 -PRECURSORTYPE: M-H -FORMULA: C21H34O11 -Ontology: Disaccharides -INCHIKEY: FSTIKTPQGMHLFJ-AIECACTBSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -347.09 1000 -389.23001 80 - -NAME: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0?,?]undec-2-en-9-one -PRECURSORMZ: 249.08504177661652 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Tertiary alcohols -INCHIKEY: LUADJIBUFOIMNV-UHFFFAOYSA-N -SMILES: O=C1CC2(C3=CCC(C)C3CC1(O)C2(C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.12 140 -219.03999 1000 - -NAME: 8-hydroxy-11-(hydroxymethyl)-1,5,11-trimethyltricyclo[6.2.1.0?,?]undec-2-en-9-one -PRECURSORMZ: 249.08504177661652 -PRECURSORTYPE: M-H -FORMULA: C15H22O3 -Ontology: Tertiary alcohols -INCHIKEY: LUADJIBUFOIMNV-UHFFFAOYSA-N -SMILES: O=C1CC2(C3=CCC(C)C3CC1(O)C2(C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.12 60 -183.99001 310 -191.08 130 -205.12 360 - -NAME: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione -PRECURSORMZ: 261.131300982307 -PRECURSORTYPE: M-H -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XAFJIIZCMNHLRS-UHFFFAOYSA-N -SMILES: O=C1OC2CC3(C)C(O)C(=O)C=C(C)C3CC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -184.08 120 -187.00999 1000 - -NAME: 8-hydroxy-5,8a-dimethyl-3-methylidene-3a,4,4a,8,9,9a-hexahydrobenzo[f][1]benzofuran-2,7-dione -PRECURSORMZ: 261.131300982307 -PRECURSORTYPE: M-H -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XAFJIIZCMNHLRS-UHFFFAOYSA-N -SMILES: O=C1OC2CC3(C)C(O)C(=O)C=C(C)C3CC2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -172 80 -187.00999 210 -199.00999 890 -217.00999 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1089.596155503217 -PRECURSORTYPE: M-H -FORMULA: C52H82O24 -Ontology: Triterpene saponins -INCHIKEY: CJFSVYYGNWQUMQ-DBWNCVFDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -656.66998 220 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14bR)-10-acetyloxy-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid -PRECURSORMZ: 1089.596155503217 -PRECURSORTYPE: M-H -FORMULA: C52H82O24 -Ontology: Triterpene saponins -INCHIKEY: CJFSVYYGNWQUMQ-DBWNCVFDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)C(OC(=O)C)C(O)C6(COC(=O)C)C(O)CC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C1OC8OC(CO)C(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -657.39001 1000 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2749515109592 -PRECURSORTYPE: M-H -FORMULA: C22H36N4O6 -Ontology: Alpha amino acids and derivatives -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -309.19 110 -403.14999 1000 -415.29001 360 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2749515109592 -PRECURSORTYPE: M-H -FORMULA: C22H36N4O6 -Ontology: Alpha amino acids and derivatives -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -249.17 60 -309.10999 160 -339.10999 130 -391.17001 430 -421.20999 1000 - -NAME: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one -PRECURSORMZ: 263.0999124091968 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: IAYQFYAFBVYKJZ-QYBPNEJCSA-N -SMILES: O=C1OC2C=C(C)CCC=C(CO)CC(O)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -189.09 210 -191.08 170 -219.03 1000 - -NAME: (6Z,10E)-4-hydroxy-6-(hydroxymethyl)-10-methyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one -PRECURSORMZ: 263.0999124091968 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: IAYQFYAFBVYKJZ-QYBPNEJCSA-N -SMILES: O=C1OC2C=C(C)CCC=C(CO)CC(O)C2C1=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -171.07001 120 -175.08 280 -183.09 370 -185.09 140 -199.08 170 -215.09 70 -229.02 140 -235.11 350 - -NAME: ophiocordin -PRECURSORMZ: 549.1465861002604 -PRECURSORTYPE: M-H -FORMULA: C28H26N2O10 -Ontology: Benzophenones -INCHIKEY: XYUFCXJZFZPEJD-XMSQKQJNSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -210.98 390 -429.07001 1000 - -NAME: ophiocordin -PRECURSORMZ: 549.1465861002604 -PRECURSORTYPE: M-H -FORMULA: C28H26N2O10 -Ontology: Benzophenones -INCHIKEY: XYUFCXJZFZPEJD-XMSQKQJNSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1C(=O)C2=C(O)C=C(C=C2O)C(=O)OC3CCCNCC3NC(=O)C4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -166.92999 80 -210.96001 1000 -231.03 90 -505.10999 100 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 493.0893319936899 -PRECURSORTYPE: M-H -FORMULA: C24H30O11 -Ontology: Phenolic glycosides -INCHIKEY: FKMASXTUONWHBB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.96001 1000 - -NAME: [4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,3-dihydroxy-2-[(4-hydroxyphenyl)methyl]butanoate -PRECURSORMZ: 493.0893319936899 -PRECURSORTYPE: M-H -FORMULA: C24H30O11 -Ontology: Phenolic glycosides -INCHIKEY: FKMASXTUONWHBB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)C(O)(CC3=CC=C(O)C=C3)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.99001 280 -180.87 1000 -333.29001 180 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.28933334350586 -PRECURSORTYPE: M-H -FORMULA: C26H32O4 -Ontology: Stilbenes -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -305.13 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.28933334350586 -PRECURSORTYPE: M-H -FORMULA: C26H32O4 -Ontology: Stilbenes -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -250.00999 140 -305.10001 1000 -348.14999 490 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.2331939945376 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: TVHDZSRRHQKNEZ-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -188.87 50 -233.14999 600 -257.04999 1000 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 301.2331939945376 -PRECURSORTYPE: M-H -FORMULA: C20H30O2 -Ontology: Diterpenoids -INCHIKEY: TVHDZSRRHQKNEZ-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C3=CCC(C=C)(C)CC3CCC12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -188.87 70 -239.14999 180 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecan-5-ol -PRECURSORMZ: 291.21155400636815 -PRECURSORTYPE: M-H -FORMULA: C19H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: LZAZGDZVFQSCFO-UHFFFAOYSA-N -SMILES: OCC1CC23CCC4C(O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -245.16 80 - -NAME: 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecan-5-ol -PRECURSORMZ: 291.21155400636815 -PRECURSORTYPE: M-H -FORMULA: C19H32O2 -Ontology: Kaurane diterpenoids -INCHIKEY: LZAZGDZVFQSCFO-UHFFFAOYSA-N -SMILES: OCC1CC23CCC4C(O)(C)CCCC4(C)C3CCC1C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -203.13 80 -219.12 110 -245.16 80 -247.14999 1000 -260.17999 110 -263.14001 320 - -NAME: (2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.1221923828125 -PRECURSORTYPE: M-H -FORMULA: C26H34O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: DVWKMCPPEMUHBE-RAGYRXETSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC3=C(OC)C=C(C=C3C2CO)CCCOC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -476.14001 60 -491.16 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 521.1221923828125 -PRECURSORTYPE: M-H -FORMULA: C26H34O11 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: DVWKMCPPEMUHBE-RAGYRXETSA-N -SMILES: OC1=CC=C(C=C1OC)C2OC3=C(OC)C=C(C=C3C2CO)CCCOC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -311.12 210 -326.06 470 -329.14001 170 -476.20999 300 -491.16 1000 - -NAME: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one -PRECURSORMZ: 279.16923828125 -PRECURSORTYPE: M-H -FORMULA: C16H24O4 -Ontology: Macrolides and analogues -INCHIKEY: KQNZDYYTLMIZCT-SWGFJCPHSA-N -SMILES: O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.05 100 -179.14 160 -207.14999 80 -223.13 480 -243.14999 350 - -NAME: (1R,2E,7R,10E,12S,13S,15R)-12,15-dihydroxy-7-methyl-8-oxabicyclo[11.3.0]hexadeca-2,10-dien-9-one -PRECURSORMZ: 279.16923828125 -PRECURSORTYPE: M-H -FORMULA: C16H24O4 -Ontology: Macrolides and analogues -INCHIKEY: KQNZDYYTLMIZCT-SWGFJCPHSA-N -SMILES: O=C1OC(C)CCCC=CC2CC(O)CC2C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -217.06 1000 -223.13 60 -243.14999 80 - -NAME: (4R,8S)-17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 371.0653294154576 -PRECURSORTYPE: M-H -FORMULA: C19H13ClO6 -Ontology: Xanthones -INCHIKEY: POXKBPUNCDMQMW-YLVJLNSGSA-N -SMILES: O=C1C=2C(OC=3C=C4OC5OC=CC5C4=C(OC)C13)=CC=C(Cl)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -292.06 190 -342.95999 1000 - -NAME: (4R,8S)-17-chloro-2,18-dimethoxy-7,9,13-trioxapentacyclo[10.8.0.0?,??.0?,?.0??,??]icosa-1(12),2,5,10,14,16,18-heptaen-20-one -PRECURSORMZ: 371.0653294154576 -PRECURSORTYPE: M-H -FORMULA: C19H13ClO6 -Ontology: Xanthones -INCHIKEY: POXKBPUNCDMQMW-YLVJLNSGSA-N -SMILES: O=C1C=2C(OC=3C=C4OC5OC=CC5C4=C(OC)C13)=CC=C(Cl)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.92999 50 -327.92999 1000 -342.95999 180 - -NAME: 3-hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid -PRECURSORMZ: 342.13358306884766 -PRECURSORTYPE: M-H -FORMULA: C17H29NO6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: JNKVBUQSDAHKDQ-VQHVLOKHSA-N -SMILES: O=C(O)C(C)C(O)C(C(=O)CN=C(O)C(C)C(O)C(=CCC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.09 1000 - -NAME: 3-hydroxy-6-[[(E)-3-hydroxy-2,4-dimethylhept-4-enoyl]amino]-2,4-dimethyl-5-oxohexanoic acid -PRECURSORMZ: 342.13358306884766 -PRECURSORTYPE: M-H -FORMULA: C17H29NO6 -Ontology: Medium-chain hydroxy acids and derivatives -INCHIKEY: JNKVBUQSDAHKDQ-VQHVLOKHSA-N -SMILES: O=C(O)C(C)C(O)C(C(=O)CN=C(O)C(C)C(O)C(=CCC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -141.98 150 -182.09 80 -239.99001 1000 - -NAME: 2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.0?,?.0??,??]nonadec-3-en-10-yl acetate -PRECURSORMZ: 457.19881354437933 -PRECURSORTYPE: M-H -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: JFYYCQXZVIOBKU-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C2CC(OC(=O)C)C3(C)C4C(=O)OC(C(=O)C4(C(=C)CC3C2(C=C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.14001 360 -353.14999 1000 -371.14999 410 -413.16 210 - -NAME: 2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.0?,?.0??,??]nonadec-3-en-10-yl acetate -PRECURSORMZ: 457.19881354437933 -PRECURSORTYPE: M-H -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: JFYYCQXZVIOBKU-UHFFFAOYSA-N -SMILES: O=C1OC(C)(C)C2CC(OC(=O)C)C3(C)C4C(=O)OC(C(=O)C4(C(=C)CC3C2(C=C1)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005566; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -327.14001 170 -385.19 60 -400.13 1000 - -NAME: 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid -PRECURSORMZ: 413.09428486071135 -PRECURSORTYPE: M-H -FORMULA: C18H26N2O9 -Ontology: Glutamine and derivatives -INCHIKEY: JMRJLJOBHHWYIV-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CCC(=O)NC1=CC=C(O)C=C1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -162.98 1000 - -NAME: 2-amino-5-[2-[[2,3-dihydroxy-2-(1-hydroxyethyl)butanoyl]oxymethyl]-4-hydroxyanilino]-5-oxopentanoic acid -PRECURSORMZ: 413.09428486071135 -PRECURSORTYPE: M-H -FORMULA: C18H26N2O9 -Ontology: Glutamine and derivatives -INCHIKEY: JMRJLJOBHHWYIV-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CCC(=O)NC1=CC=C(O)C=C1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.95 80 -145.92 270 -248.98 1000 - -NAME: 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 400.2276753270349 -PRECURSORTYPE: M-H -FORMULA: C24H35NO4 -Ontology: Isoindolones -INCHIKEY: NDJDZINMNBVVHS-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -232.19 620 -322.25 120 - -NAME: 6-hydroxy-9,12,13-trimethyl-14-(2-methylpropyl)-2H,5H,6H,7H,8H,13H,13aH,14H,15H,16H,16bH-oxacyclododeca[3,2-e]isoindole-2,16-dione -PRECURSORMZ: 400.2276753270349 -PRECURSORTYPE: M-H -FORMULA: C24H35NO4 -Ontology: Isoindolones -INCHIKEY: NDJDZINMNBVVHS-UHFFFAOYSA-N -SMILES: O=C1OC23C(O)=NC(CC(C)C)C3C(C(=CC2C=C(C)CCC(O)CC=C1)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -232.16 130 -245.14 360 -332.22 1000 -340.25 180 - -NAME: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate -PRECURSORMZ: 317.0456848144531 -PRECURSORTYPE: M-H -FORMULA: C24H36O8 -Ontology: Sesquiterpenoids -INCHIKEY: LUNCZNVVYHFMOQ-ZCHNZJOUSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(OC(=O)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -187 280 -204 90 -211 240 -216.99001 50 -237 1000 - -NAME: [(1S,2R,4aR,8aR)-1-acetyloxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] 3-acetyloxy-2-hydroxy-2-methylbutanoate -PRECURSORMZ: 317.0456848144531 -PRECURSORTYPE: M-H -FORMULA: C24H36O8 -Ontology: Sesquiterpenoids -INCHIKEY: LUNCZNVVYHFMOQ-ZCHNZJOUSA-N -SMILES: O=C(OC(C)C(O)(C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(OC(=O)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -184.98 120 -202.99001 60 -204 130 -211.97 390 -215.99001 360 -226.98 80 -236.98 1000 -239.96001 150 - -NAME: (5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one -PRECURSORMZ: 273.10904269748266 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Butenolides -INCHIKEY: RTNGMIUMJUOABT-ONKYJICLSA-N -SMILES: O=C1OC(C(OC)=C1)=C(OC)C2OC2C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.02 390 -217.00999 1000 -229.96001 970 - -NAME: (5E)-4-methoxy-5-[methoxy-[(2R,3S)-3-phenyloxiran-2-yl]methylidene]furan-2-one -PRECURSORMZ: 273.10904269748266 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Butenolides -INCHIKEY: RTNGMIUMJUOABT-ONKYJICLSA-N -SMILES: O=C1OC(C(OC)=C1)=C(OC)C2OC2C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -169.92 150 -197.92 1000 -210.96001 300 -217.00999 70 -229.96001 60 - -NAME: paulownin -PRECURSORMZ: 369.0304681687128 -PRECURSORTYPE: M-H -FORMULA: C20H18O7 -Ontology: Furanoid lignans -INCHIKEY: CAQZFLPWHBKTTR-WNISUXOKSA-N -SMILES: OC12COC(C3=CC=C4OCOC4=C3)C2COC1C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.02 190 -325.14001 240 -339.01001 730 - -NAME: paulownin -PRECURSORMZ: 369.0304681687128 -PRECURSORTYPE: M-H -FORMULA: C20H18O7 -Ontology: Furanoid lignans -INCHIKEY: CAQZFLPWHBKTTR-WNISUXOKSA-N -SMILES: OC12COC(C3=CC=C4OCOC4=C3)C2COC1C5=CC=C6OCOC6=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005592; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -135.02 620 -147.00999 440 -162.92 1000 -191.02 140 -304.10999 220 -333.09 460 - -NAME: (2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one -PRECURSORMZ: 401.14521612870067 -PRECURSORTYPE: M-H -FORMULA: C22H26O7 -Ontology: Benzodioxoles -INCHIKEY: HUPGTAGQEXENPN-QIUKOVNNSA-N -SMILES: O=C1C(OC)=C2OC(C3=CC(OC)=C4OCOC4=C3)C(C)C2(CC=C)CC1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -315.10001 210 -337.17001 120 -357.17999 150 -383.20001 210 - -NAME: (2R,3R,3aR,5R)-5,7-dimethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one -PRECURSORMZ: 401.14521612870067 -PRECURSORTYPE: M-H -FORMULA: C22H26O7 -Ontology: Benzodioxoles -INCHIKEY: HUPGTAGQEXENPN-QIUKOVNNSA-N -SMILES: O=C1C(OC)=C2OC(C3=CC(OC)=C4OCOC4=C3)C(C)C2(CC=C)CC1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -337.17001 120 -345.04001 140 -357.17999 150 -383.20001 210 - -NAME: chaetoglobosins -PRECURSORMZ: 527.2727760492369 -PRECURSORTYPE: M-H -FORMULA: C32H36N2O5 -Ontology: Chaetoglobosins -INCHIKEY: OUMWCYMRLMEZJH-RRFIZBDMSA-N -SMILES: O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -320.17001 90 -341.25 100 -465.34 90 -466.29001 170 - -NAME: chaetoglobosins -PRECURSORMZ: 527.2727760492369 -PRECURSORTYPE: M-H -FORMULA: C32H36N2O5 -Ontology: Chaetoglobosins -INCHIKEY: OUMWCYMRLMEZJH-RRFIZBDMSA-N -SMILES: O=C1C=CC(=O)C23C(O)=NC(CC4=CNC=5C=CC=CC54)C3C(C)C6(OC6C2C=CCC(C=C(C)C1O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -326.17001 60 -466.12 150 -483.23001 1000 -499.26999 50 -509.20001 570 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.149284362793 -PRECURSORTYPE: M-H -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -385.03 1000 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.149284362793 -PRECURSORTYPE: M-H -FORMULA: C30H18O10 -Ontology: Biflavonoids and polyflavonoids -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -293.94 490 -304.95001 530 -321 290 -332.98001 310 -375.01999 480 -399.04999 120 -417.01999 1000 -451.14999 90 - -NAME: (2S,3S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-5-ene-4,11-dione -PRECURSORMZ: 395.14135326038706 -PRECURSORTYPE: M-H -FORMULA: C20H28O8 -Ontology: Quassinoids -INCHIKEY: NWNMAVFXIRDAPM-BTFXEFBNSA-N -SMILES: O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -303.12 280 -333.16 670 -359.07001 1000 - -NAME: (2S,3S,9R,12R,13R,14S,15R,16R,17S)-3,12,13,15,16-pentahydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.0?,?.0??,??]heptadec-5-ene-4,11-dione -PRECURSORMZ: 395.14135326038706 -PRECURSORTYPE: M-H -FORMULA: C20H28O8 -Ontology: Quassinoids -INCHIKEY: NWNMAVFXIRDAPM-BTFXEFBNSA-N -SMILES: O=C1OC2CC3C(=CC(=O)C(O)C3(C)C4C(O)C(O)C(C)C(O)(C1O)C24C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -287.16 180 -301.14001 330 -315.10999 560 -333.16 670 -359.07001 1000 -366.13 480 - -NAME: (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide -PRECURSORMZ: 248.09808475455057 -PRECURSORTYPE: M-H -FORMULA: C14H19NOS -Ontology: N-acyl amines -INCHIKEY: KNGBXFMEGLRFHV-PRKJJMSOSA-N -SMILES: OC(=NCC(C)C)C=CC=CCC=1SC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -183.97 390 - -NAME: (2E,4E)-N-(2-methylpropyl)-6-thiophen-2-ylhexa-2,4-dienamide -PRECURSORMZ: 248.09808475455057 -PRECURSORTYPE: M-H -FORMULA: C14H19NOS -Ontology: N-acyl amines -INCHIKEY: KNGBXFMEGLRFHV-PRKJJMSOSA-N -SMILES: OC(=NCC(C)C)C=CC=CCC=1SC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -183.97 390 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1057373046875 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: 8-prenylated flavanones -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.13 70 -311.14999 1000 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1057373046875 -PRECURSORTYPE: M-H -FORMULA: C20H20O6 -Ontology: 8-prenylated flavanones -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -193 1000 -241.05 60 -241.98 90 -271.01999 210 -283.07999 500 -309.07001 160 -311.14999 870 - -NAME: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid -PRECURSORMZ: 1128.392692565918 -PRECURSORTYPE: M-H -FORMULA: C58H103N3O18 -Ontology: Macrolides and analogues -INCHIKEY: YKXBRUJZXGRVCQ-SJYGTEHGSA-N -SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)C(=CCCC(C)C(OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)C1)C(C)CC(=CCCCCCNC(=N)NC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -549.27002 140 -565.27002 250 -1083.51001 420 - -NAME: 3-oxo-3-[[(10E,20E)-5,7,9,19,23,25,27,31,33,34,35-undecahydroxy-8,10,14,18,22,26,30-heptamethyl-15-[(Z)-4-methyl-10-[(N'-methylcarbamimidoyl)amino]dec-4-en-2-yl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,20-dien-3-yl]oxy]propanoic acid -PRECURSORMZ: 1128.392692565918 -PRECURSORTYPE: M-H -FORMULA: C58H103N3O18 -Ontology: Macrolides and analogues -INCHIKEY: YKXBRUJZXGRVCQ-SJYGTEHGSA-N -SMILES: O=C(O)CC(=O)OC1CC(O)CC(O)C(C)C(O)C(=CCCC(C)C(OC(=O)C(C)C(O)C=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)C1)C(C)CC(=CCCCCCNC(=N)NC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -558.34003 70 -586.38 690 -1083.51001 420 - -NAME: 4,7,8-trimethoxy-3,5-dimethylchromen-2-one -PRECURSORMZ: 263.0663133704144 -PRECURSORTYPE: M-H -FORMULA: C14H16O5 -Ontology: Coumarins and derivatives -INCHIKEY: PKKTXAMCHLIVDS-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C(OC)=CC(=C2C(OC)=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -199.00999 160 -218.97 1000 -231.00999 220 - -NAME: 4,7,8-trimethoxy-3,5-dimethylchromen-2-one -PRECURSORMZ: 263.0663133704144 -PRECURSORTYPE: M-H -FORMULA: C14H16O5 -Ontology: Coumarins and derivatives -INCHIKEY: PKKTXAMCHLIVDS-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC)C(OC)=CC(=C2C(OC)=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -189.00999 270 -192.00999 210 -204.92999 870 -232.91 1000 - -NAME: Prolylyphenylalanine -PRECURSORMZ: 261.13631850022534 -PRECURSORTYPE: M-H -FORMULA: C14H18N2O3 -Ontology: Dipeptides -INCHIKEY: IWIANZLCJVYEFX-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -155.08 160 -183.11 260 -233.07001 260 - -NAME: Prolylyphenylalanine -PRECURSORMZ: 261.13631850022534 -PRECURSORTYPE: M-H -FORMULA: C14H18N2O3 -Ontology: Dipeptides -INCHIKEY: IWIANZLCJVYEFX-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1NCCC1)CC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -87.05 60 -183.11 260 -233.07001 260 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.18971761067706 -PRECURSORTYPE: M-H -FORMULA: C25H26O6 -Ontology: Depsides and depsidones -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.13 1000 - -NAME: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid -PRECURSORMZ: 373.17352467662886 -PRECURSORTYPE: M-H -FORMULA: C18H30O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: GJZJZRWFRZFTEE-ARJAWSKDSA-N -SMILES: O=C(O)CC1CCC(OC2OC(CO)C(O)C(O)C2O)C1CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -143.00999 860 -178.96001 1000 -329.14999 260 - -NAME: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid -PRECURSORMZ: 373.17352467662886 -PRECURSORTYPE: M-H -FORMULA: C18H30O8 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: GJZJZRWFRZFTEE-ARJAWSKDSA-N -SMILES: O=C(O)CC1CCC(OC2OC(CO)C(O)C(O)C2O)C1CC=CCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161 150 -193 1000 -329.14999 100 - -NAME: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 635.4247519753196 -PRECURSORTYPE: M-H -FORMULA: C36H60O9 -Ontology: Triterpenoids -INCHIKEY: SWRXIGFQDQTNKP-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OC1CC2(C3=C(CCC2C(C)(C)C1O)C4(C)CCC(C(C)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -491.32999 1000 - -NAME: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 635.4247519753196 -PRECURSORTYPE: M-H -FORMULA: C36H60O9 -Ontology: Triterpenoids -INCHIKEY: SWRXIGFQDQTNKP-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OC1CC2(C3=C(CCC2C(C)(C)C1O)C4(C)CCC(C(C)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -457.38 70 -473.29999 60 -473.31 240 -533.27002 1000 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1340162489149 -PRECURSORTYPE: M-H -FORMULA: C19H24O8 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -212.05 220 -227.06 860 -237.98 200 -243.08 760 -285.04001 1000 - -NAME: (2aR,4S,6R,7R,9R,9aR)-5'-(furan-3-yl)-4,9-dihydroxy-2a-(hydroxymethyl)-7-methylspiro[1,3,4,5,5a,7,8,9-octahydronaphtho[1,8a-b]oxete-6,3'-oxolane]-2'-one -PRECURSORMZ: 377.1731960590069 -PRECURSORTYPE: M-H -FORMULA: C20H26O7 -Ontology: Diterpene lactones -INCHIKEY: PEEGIHKIWQFTKW-PWEDHXQCSA-N -SMILES: O=C1OC(C2=COC=C2)CC13C(C)CC(O)C45COC5(CO)CC(O)CC34 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -237.14999 70 -249.14 210 -284.98001 1000 - -NAME: 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid -PRECURSORMZ: 352.10705896326016 -PRECURSORTYPE: M-H -FORMULA: C17H23NO7 -Ontology: Benzyloxycarbonyls -INCHIKEY: VDRDRMCAECTSGB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(CC)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -102.87 90 -146.96001 1000 - -NAME: alpha-guaiaconic acid -PRECURSORMZ: 339.13859219021265 -PRECURSORTYPE: M-H -FORMULA: C20H20O5 -Ontology: 2,5-diphenylfurans -INCHIKEY: OIXPKFRMEUTHOG-UHFFFAOYSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC(C3=CC=C(O)C(OC)=C3)=C(C2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -295.10999 130 -323.04999 1000 - -NAME: alpha-guaiaconic acid -PRECURSORMZ: 339.13859219021265 -PRECURSORTYPE: M-H -FORMULA: C20H20O5 -Ontology: 2,5-diphenylfurans -INCHIKEY: OIXPKFRMEUTHOG-UHFFFAOYSA-N -SMILES: OC=1C=CC(=CC1OC)C=2OC(C3=CC=C(O)C(OC)=C3)=C(C2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -253.00999 60 -265.07999 70 -281 780 -308.04001 90 -309.01999 1000 -323.04999 80 - -NAME: (3R,4R,6aR,6bS,8aS,14bR)-8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 955.5068143956802 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: LEXLFIULVWKBPT-FXLGSDSZSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -423.29001 1000 -469.10001 400 - -NAME: (3R,4R,6aR,6bS,8aS,14bR)-8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 955.5068143956802 -PRECURSORTYPE: M-H -FORMULA: C48H76O19 -Ontology: Triterpene saponins -INCHIKEY: LEXLFIULVWKBPT-FXLGSDSZSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005682; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -393.35001 70 -439.29001 1000 - -NAME: (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 367.1651416267316 -PRECURSORTYPE: M-H -FORMULA: C22H24O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DKYFESWWIPJYTA-DVQDXYAYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=C(C=CC(O)(C)C)C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -287.85999 180 -293.03 720 -307.17001 90 -309.10999 170 -323.14001 260 - -NAME: (2S)-8-[(E)-3-hydroxy-3-methylbut-1-enyl]-5,7-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 367.1651416267316 -PRECURSORTYPE: M-H -FORMULA: C22H24O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: DKYFESWWIPJYTA-DVQDXYAYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=C(C=CC(O)(C)C)C2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -307.13 400 -317.16 140 -320.10001 450 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.2002227783203 -PRECURSORTYPE: M-H -FORMULA: C28H22O6 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -252.97 80 -329.10001 70 -343.04999 250 -346.07999 380 -347.07001 1000 -395.13 80 -411.09 320 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.2002227783203 -PRECURSORTYPE: M-H -FORMULA: C28H22O6 -Ontology: 2-arylbenzofuran flavonoids -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -225.06 170 -251.98 130 -264.97 600 -289.01999 540 -291.04001 610 -297.14001 90 -305.10999 210 -310.10001 230 -317 790 -325.17001 70 -329.01999 450 -343.04999 650 -346.07999 1000 -358.51999 120 -369.06 950 -393.17001 80 -409.10999 770 -411.09 860 - -NAME: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadec-4-en-11-one -PRECURSORMZ: 529.2588476064254 -PRECURSORTYPE: M-H -FORMULA: C25H38O12 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: TYXFVKGQQWDJKA-YFXVJPQZSA-N -SMILES: O=C1OC2C(O)C3C(O)(C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C5C(O)C(O)C(C)C1C25C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005693; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -349.17999 350 - -NAME: (2R,3R,6R,8R,9S,12S,13R,14R,15R,16R)-6,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-10-oxatetracyclo[7.6.1.0?,?.0??,??]hexadec-4-en-11-one -PRECURSORMZ: 529.2588476064254 -PRECURSORTYPE: M-H -FORMULA: C25H38O12 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: TYXFVKGQQWDJKA-YFXVJPQZSA-N -SMILES: O=C1OC2C(O)C3C(O)(C=CC(OC4OC(CO)C(O)C(O)C4O)C3(C)C5C(O)C(O)C(C)C1C25C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -349.17999 840 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.141596867488 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -311 1000 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.141596867488 -PRECURSORTYPE: M-H -FORMULA: C27H30O15 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -282.98001 1000 -341.03 200 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol -PRECURSORMZ: 349.23944382440476 -PRECURSORTYPE: M-H -FORMULA: C24H30O2 -Ontology: Stilbenes -INCHIKEY: PHPXAJCVSGIDFH-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -237.03 110 -243.09 80 -293.09 1000 - -NAME: 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol -PRECURSORMZ: 349.23944382440476 -PRECURSORTYPE: M-H -FORMULA: C24H30O2 -Ontology: Stilbenes -INCHIKEY: PHPXAJCVSGIDFH-UHFFFAOYSA-N -SMILES: OC=1C=C(C(=C(O)C1CC=C(C)C)CC=C(C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -202 80 -251.02 270 -293.09 1000 - -NAME: 3-methoxy-2-(3-methylbut-2-enyl)-5-pentylphenol -PRECURSORMZ: 261.1782795674092 -PRECURSORTYPE: M-H -FORMULA: C17H26O2 -Ontology: Methoxyphenols -INCHIKEY: FCNLMUQPSJEBQE-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -203.00999 1000 -229.14999 60 - -NAME: 3-methoxy-2-(3-methylbut-2-enyl)-5-pentylphenol -PRECURSORMZ: 261.1782795674092 -PRECURSORTYPE: M-H -FORMULA: C17H26O2 -Ontology: Methoxyphenols -INCHIKEY: FCNLMUQPSJEBQE-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC)C1CC=C(C)C)CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191 1000 -203.00999 420 -205.99001 420 - -NAME: 5-[1,2,4a-trimethyl-5-(3-methylbutanoyloxymethyl)-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 405.3082649230957 -PRECURSORTYPE: M-H -FORMULA: C25H42O4 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: FISIJWVRKFHLSM-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1(C)C(C)CCC2(C(=CCCC21)COC(=O)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -302.22 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 327.1574143629808 -PRECURSORTYPE: M-H -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: SCUSKAVTYFDOEU-YLHHEPAUSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2)CCC(O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -159 220 -267.10001 130 - -NAME: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 327.1574143629808 -PRECURSORTYPE: M-H -FORMULA: C16H24O7 -Ontology: Phenolic glycosides -INCHIKEY: SCUSKAVTYFDOEU-YLHHEPAUSA-N -SMILES: OCC1OC(OC2=CC=C(C=C2)CCC(O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -159 220 -267.10001 130 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2631632486979 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005723; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284 550 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2631632486979 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.05 880 -255.99001 440 -284 550 - -NAME: 5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one -PRECURSORMZ: 314.1108283996582 -PRECURSORTYPE: M-H -FORMULA: C18H21NO4 -Ontology: Cinnamic acids and derivatives -INCHIKEY: HGCMCLAKARHJBW-OXWOXFIQSA-N -SMILES: O=C1OC(C=CC(O)C)C(NC2=CC=C(C=CC(=O)C)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -263.01999 820 - -NAME: 5-[(E)-3-hydroxybut-1-enyl]-4-[4-[(E)-3-oxobut-1-enyl]anilino]oxolan-2-one -PRECURSORMZ: 314.1108283996582 -PRECURSORTYPE: M-H -FORMULA: C18H21NO4 -Ontology: Cinnamic acids and derivatives -INCHIKEY: HGCMCLAKARHJBW-OXWOXFIQSA-N -SMILES: O=C1OC(C=CC(O)C)C(NC2=CC=C(C=CC(=O)C)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -159.97 1000 -200.02 80 -252.13 70 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1169624328613 -PRECURSORTYPE: M-H -FORMULA: C14H22O6 -Ontology: Annonaceous acetogenins -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -125 1000 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1169624328613 -PRECURSORTYPE: M-H -FORMULA: C14H22O6 -Ontology: Annonaceous acetogenins -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -94.93 940 -110.97 560 -150.98 1000 - -NAME: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid -PRECURSORMZ: 659.3442513602121 -PRECURSORTYPE: M-H -FORMULA: C32H52O14 -Ontology: Sophorolipids -INCHIKEY: ISQUNAAALVXWGI-PGEVILJJSA-N -SMILES: O=C(O)C(=CC(O)CC(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)(C=C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -275.17999 290 -317.23001 90 -479.23001 1000 - -NAME: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid -PRECURSORMZ: 659.3442513602121 -PRECURSORTYPE: M-H -FORMULA: C32H52O14 -Ontology: Sophorolipids -INCHIKEY: ISQUNAAALVXWGI-PGEVILJJSA-N -SMILES: O=C(O)C(=CC(O)CC(=CCCC(=CCCC(OC1OC(CO)C(O)C(O)C1OC2OC(CO)C(O)C(O)C2O)(C=C)C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -163.97 180 -260.95999 910 -301.14001 1000 -317.23001 380 -479.20999 770 -497.23001 550 -623.29999 330 - -NAME: Isocycloheximide -PRECURSORMZ: 280.1449733060949 -PRECURSORTYPE: M-H -FORMULA: C15H23NO4 -Ontology: Piperidinediones -INCHIKEY: YPHMISFOHDHNIV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -154.03 680 - -NAME: Isocycloheximide -PRECURSORMZ: 280.1449733060949 -PRECURSORTYPE: M-H -FORMULA: C15H23NO4 -Ontology: Piperidinediones -INCHIKEY: YPHMISFOHDHNIV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(O)C2C(=O)C(C)CC(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.03 120 -236.11 510 - -NAME: 2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 795.2263336181641 -PRECURSORTYPE: M-H -FORMULA: C40H44O17 -Ontology: Stilbene glycosides -INCHIKEY: ISHUKYBHEZATMQ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(O)C=C3)C(C4=CC(O)=C(C(O)=C4)C5OC(CO)C(O)C(O)C5O)C2C6=CC(O)=C(C(O)=C6)C7OC(CO)C(O)C(O)C7O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -597.25 340 - -NAME: 2-[4-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]-2,6-dihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 795.2263336181641 -PRECURSORTYPE: M-H -FORMULA: C40H44O17 -Ontology: Stilbene glycosides -INCHIKEY: ISHUKYBHEZATMQ-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC(C3=CC=C(O)C=C3)C(C4=CC(O)=C(C(O)=C4)C5OC(CO)C(O)C(O)C5O)C2C6=CC(O)=C(C(O)=C6)C7OC(CO)C(O)C(O)C7O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -311.13 60 -339.01001 60 -339.10999 110 -405.16 90 -433.07001 200 -513.12 80 -527.13 160 -555.14001 1000 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.0525340204654 -PRECURSORTYPE: M-H -FORMULA: C28H32O10 -Ontology: Limonoids -INCHIKEY: IHOHGVDNDQTZGL-AUFVETBKSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -465.20999 470 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.0525340204654 -PRECURSORTYPE: M-H -FORMULA: C28H32O10 -Ontology: Limonoids -INCHIKEY: IHOHGVDNDQTZGL-AUFVETBKSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -383.17001 80 -399.20999 530 -441.22 280 -465.20999 470 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.2678658621652 -PRECURSORTYPE: M-H -FORMULA: C24H27N3O7 -Ontology: Dipeptides -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005761; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -195.07001 250 -218.02 90 -315.10001 1000 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.2678658621652 -PRECURSORTYPE: M-H -FORMULA: C24H27N3O7 -Ontology: Dipeptides -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.98 730 -194.98 290 -284.04001 140 -286.10001 140 -315.10001 1000 - -NAME: (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 535.1739757907006 -PRECURSORTYPE: M-H -FORMULA: C25H28O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WJPRKOJNQIZCGY-OZOLURDPSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)COC(=O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -249.12 100 -267.01999 790 -310.98999 1000 -329.51999 110 - -NAME: (1S,4aS,7R,7aS)-7-hydroxy-7-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 535.1739757907006 -PRECURSORTYPE: M-H -FORMULA: C25H28O13 -Ontology: Iridoid O-glycosides -INCHIKEY: WJPRKOJNQIZCGY-OZOLURDPSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C=CC3(O)COC(=O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -146.92999 330 -162.92999 560 -164.95 210 -329.01999 1000 - -NAME: methyl (4aR)-5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylate -PRECURSORMZ: 345.1943644205729 -PRECURSORTYPE: M-H -FORMULA: C21H30O4 -Ontology: Diterpenoids -INCHIKEY: IIJLVJMZYPZQLW-MZVUKIKXSA-N -SMILES: O=C(OC)C12C=3C(O)=C(O)C(=CC3CCC1C(C)(C)CCC2)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -286.14999 1000 - -NAME: (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one -PRECURSORMZ: 349.19348966158356 -PRECURSORTYPE: M+K -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: GUVJPXABQYFWPD-GSZDNMEJSA-N -SMILES: O=C(C=CC1C(O)(C)C(O)C(O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -257.13 50 -271.04001 170 -305.10999 100 - -NAME: (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one -PRECURSORMZ: 349.19348966158356 -PRECURSORTYPE: M+K -FORMULA: C18H30O4 -Ontology: Sesquiterpenoids -INCHIKEY: GUVJPXABQYFWPD-GSZDNMEJSA-N -SMILES: O=C(C=CC1C(O)(C)C(O)C(O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -257.13 50 -271.04001 170 -289.13 110 -305.10999 100 - -NAME: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione -PRECURSORMZ: 263.02901034884985 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: KLPWVMFJDOIILT-UHFFFAOYSA-N -SMILES: O=C1C(=C2C3OC(=O)C(C)C3(O)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -201.11 430 - -NAME: 3a-hydroxy-3,5a,9-trimethyl-3,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione -PRECURSORMZ: 263.02901034884985 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: KLPWVMFJDOIILT-UHFFFAOYSA-N -SMILES: O=C1C(=C2C3OC(=O)C(C)C3(O)CCC2(C)CC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.98 1000 -204.11 60 - -NAME: 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol -PRECURSORMZ: 337.22273606520434 -PRECURSORTYPE: M-H -FORMULA: C20H34O4 -Ontology: Naphthofurans -INCHIKEY: UNORIIWPFZFSEC-UHFFFAOYSA-N -SMILES: OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -207.12 440 -221.11 860 -263.14999 230 -289.20999 190 - -NAME: 2-(2-hydroxybut-3-en-2-yl)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-4,5-diol -PRECURSORMZ: 337.22273606520434 -PRECURSORTYPE: M-H -FORMULA: C20H34O4 -Ontology: Naphthofurans -INCHIKEY: UNORIIWPFZFSEC-UHFFFAOYSA-N -SMILES: OC1C(O)C2(OC(CC2C3(C)CCCC(C)(C)C13)C(O)(C=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.03 70 -219.03999 280 -221.11 50 -235.06 1000 - -NAME: 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 361.24474080403644 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: FSXIRVCJYLNVMM-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005791; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -241.17 70 -243.14 160 -287.10001 1000 - -NAME: 5-hydroxy-7-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 361.24474080403644 -PRECURSORTYPE: M-H -FORMULA: C20H26O6 -Ontology: Diterpene lactones -INCHIKEY: FSXIRVCJYLNVMM-UHFFFAOYSA-N -SMILES: O=C1OC(O)C(=C1)CCC2(C)C(C)CCC34C(=CC(O)CC32)C(=O)OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -241.10001 130 -287.10001 1000 -317.10999 430 - -NAME: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate -PRECURSORMZ: 315.20577040452224 -PRECURSORTYPE: M-H -FORMULA: C18H20O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: MHJLKHNHGMUAPQ-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -152.89 870 - -NAME: [1-hydroxy-1-(4-methoxyphenyl)propan-2-yl] 4-methoxybenzoate -PRECURSORMZ: 315.20577040452224 -PRECURSORTYPE: M-H -FORMULA: C18H20O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: MHJLKHNHGMUAPQ-UHFFFAOYSA-N -SMILES: O=C(OC(C)C(O)C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -152.89 870 - -NAME: 7-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one -PRECURSORMZ: 329.1715443929036 -PRECURSORTYPE: M-H -FORMULA: C20H26O4 -Ontology: Diterpene lactones -INCHIKEY: QXAYVHFIMKYRKA-UHFFFAOYSA-N -SMILES: O=C1OCC23C1=CC(O)CC2C(C)(CCC4=COC=C4)C(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.02 1000 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.262862141927 -PRECURSORTYPE: M-H -FORMULA: C33H40O20 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -254.95 1000 -257.04001 190 -393.10001 180 -473.06 310 - -NAME: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 415.2441784667969 -PRECURSORTYPE: M-H -FORMULA: C24H32O6 -Ontology: Sesquiterpenoids -INCHIKEY: CHQMIQBQLGDCJJ-AAGTZVQDSA-N -SMILES: O=C(OC1CC(=CCC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -136.94 1000 - -NAME: [(1S,3R,3aS,4S,8aR)-1-acetyloxy-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate -PRECURSORMZ: 415.2441784667969 -PRECURSORTYPE: M-H -FORMULA: C24H32O6 -Ontology: Sesquiterpenoids -INCHIKEY: CHQMIQBQLGDCJJ-AAGTZVQDSA-N -SMILES: O=C(OC1CC(=CCC2(C)C(OC(=O)C)CC(O)(C(C)C)C12)C)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.13 1000 - -NAME: auranticin A -PRECURSORMZ: 439.22235107421875 -PRECURSORTYPE: M-H -FORMULA: C24H24O8 -Ontology: Depsides and depsidones -INCHIKEY: NTOXIMPFEPXTTB-GNXRPPCSSA-N -SMILES: O=C(O)C=C(C1=CC(O)=C(C=2OC3=C(OC(=O)C21)C(=C(OC)C=C3C(=CC)C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -318.17001 60 -333.17999 90 -362.19 80 -377.17999 1000 - -NAME: auranticin A -PRECURSORMZ: 439.22235107421875 -PRECURSORTYPE: M-H -FORMULA: C24H24O8 -Ontology: Depsides and depsidones -INCHIKEY: NTOXIMPFEPXTTB-GNXRPPCSSA-N -SMILES: O=C(O)C=C(C1=CC(O)=C(C=2OC3=C(OC(=O)C21)C(=C(OC)C=C3C(=CC)C)C)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -145.94 80 -294.03 220 -306.07001 50 -323.14999 130 -324.04001 750 -339.09 730 -350.03 140 -365.17999 990 -377.17999 370 -383.12 1000 - -NAME: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione -PRECURSORMZ: 263.1185574001736 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: SCOXWKWLFRIELY-WEVVVXLNSA-N -SMILES: O=C1OC2(O)C(=C1C)CC(=O)C(C)CCC=C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -124.95 160 -178.99001 50 -219.03 1000 - -NAME: (9E)-11a-hydroxy-3,6,10-trimethyl-6,7,8,11-tetrahydro-4H-cyclodeca[b]furan-2,5-dione -PRECURSORMZ: 263.1185574001736 -PRECURSORTYPE: M-H -FORMULA: C15H20O4 -Ontology: Germacranolides and derivatives -INCHIKEY: SCOXWKWLFRIELY-WEVVVXLNSA-N -SMILES: O=C1OC2(O)C(=C1C)CC(=O)C(C)CCC=C(C)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.98 80 -219.03 1000 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.3851776123047 -PRECURSORTYPE: M-H -FORMULA: C46H58N6O14 -Ontology: Oligopeptides -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -261.13 550 -332.20001 340 -493.23999 410 -754.67999 390 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[6-[(3S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1270.729248046875 -PRECURSORTYPE: M-H -FORMULA: C60H102O28 -Ontology: -INCHIKEY: LFKOAMYSZTZFIS-JFIZLKPCSA-N -SMILES: OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C)C5(C)CCC34C)C(O)(C)C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -927.53998 450 -1089.52002 640 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[6-[(3S)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1270.729248046875 -PRECURSORTYPE: M-H -FORMULA: C60H102O28 -Ontology: -INCHIKEY: LFKOAMYSZTZFIS-JFIZLKPCSA-N -SMILES: OCC1OC(OCC2OC(OC(CCC(C)C3CCC4(C)C5CC=C6C(CCC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C6(C)C)C5(C)CCC34C)C(O)(C)C)C(OC9OC(CO)C(O)C(O)C9O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -783.40997 330 -945.40002 450 -945.5 1000 -1089.52002 50 - -NAME: 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.080850701583 -PRECURSORTYPE: M-H -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: AWTYKUNFPBFFHC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -374.95001 1000 - -NAME: 2-[4-[4-[hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 537.080850701583 -PRECURSORTYPE: M-H -FORMULA: C26H34O12 -Ontology: Lignan glycosides -INCHIKEY: AWTYKUNFPBFFHC-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)C(O)C2COC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC)=C3)C2CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -312.01999 80 -327.06 270 -356.92001 190 -374.95001 1000 - -NAME: 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 310.18775801225144 -PRECURSORTYPE: M-H -FORMULA: C18H21N3O2 -Ontology: Quinazolines -INCHIKEY: RBFIISQAYNLQQY-ZROIWOOFSA-N -SMILES: O=C1C=2C=CC=CC2N=C3C(N=C(O)C(N13)C(C)C)=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005837; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -211.07001 90 -226.00999 1000 -252.07001 180 -292.07999 90 - -NAME: 1-(2-methylpropylidene)-4-(propan-2-yl)-1H,2H,3H,4H,6H-piperazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 310.18775801225144 -PRECURSORTYPE: M-H -FORMULA: C18H21N3O2 -Ontology: Quinazolines -INCHIKEY: RBFIISQAYNLQQY-ZROIWOOFSA-N -SMILES: O=C1C=2C=CC=CC2N=C3C(N=C(O)C(N13)C(C)C)=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005838; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.94 60 -226.00999 520 -253.03999 1000 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.14527221679685 -PRECURSORTYPE: M-H -FORMULA: C22H23NO6 -Ontology: Nitrobenzenes -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -241.08 80 -258.09 140 -320.17001 170 -352.14999 530 -364.14999 780 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.14527221679685 -PRECURSORTYPE: M-H -FORMULA: C22H23NO6 -Ontology: Nitrobenzenes -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.08 80 -282.13 100 -320.06 160 -320.17001 170 -352.14999 530 -364.14999 780 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1107.6232503255208 -PRECURSORTYPE: M-H -FORMULA: C54H92O23 -Ontology: Triterpene saponins -INCHIKEY: GZYPWOGIYAIIPV-BJUPWKCISA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -621.46997 100 -945.47998 1000 - -NAME: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 1107.6232503255208 -PRECURSORTYPE: M-H -FORMULA: C54H92O23 -Ontology: Triterpene saponins -INCHIKEY: GZYPWOGIYAIIPV-BJUPWKCISA-N -SMILES: OCC1OC(OCC2OC(OC(C)(CCC=C(C)C)C3CCC4(C)C3C(O)CC5C6(C)CCC(OC7OC(CO)C(O)C(O)C7OC8OC(CO)C(O)C(O)C8O)C(C)(C)C6CCC54C)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -621.46997 300 -765.53003 100 -783.44 1000 - -NAME: altenusin -PRECURSORMZ: 289.1111580984933 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Biphenyls and derivatives -INCHIKEY: ADPBTBPPIIKLEH-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C=2C=C(O)C(O)=CC2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -245.06 1000 - -NAME: altenusin -PRECURSORMZ: 289.1111580984933 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Biphenyls and derivatives -INCHIKEY: ADPBTBPPIIKLEH-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C=2C=C(O)C(O)=CC2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -211.95 270 -230.00999 1000 -243.00999 60 - -NAME: [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate -PRECURSORMZ: 578.9881344357052 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Phenolic glycosides -INCHIKEY: JMCVYQUHLKARLD-UHFFFAOYSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(O)C=C2COC(=O)C3(O)C(O)CCC(O)C3O)C(O)C(O)C1O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.03999 50 -181.00999 110 - -NAME: bisdethiobis(methylthio)gliotoxin -PRECURSORMZ: 355.21289274007967 -PRECURSORTYPE: M-H -FORMULA: C15H20N2O4S2 -Ontology: Alpha amino acids and derivatives -INCHIKEY: OVBAGMZLGLXSBN-UOVKNHIHSA-N -SMILES: O=C1N(C)C(SC)(C(=O)N2C3C(=CC=CC3O)CC12SC)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -307.09 90 -311.12 180 -337.14999 180 - -NAME: bisdethiobis(methylthio)gliotoxin -PRECURSORMZ: 355.21289274007967 -PRECURSORTYPE: M-H -FORMULA: C15H20N2O4S2 -Ontology: Alpha amino acids and derivatives -INCHIKEY: OVBAGMZLGLXSBN-UOVKNHIHSA-N -SMILES: O=C1N(C)C(SC)(C(=O)N2C3C(=CC=CC3O)CC12SC)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -307.04001 70 -308.12 120 -309.07999 160 -323.13 70 -355.16 440 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.0427084530101 -PRECURSORTYPE: M-H -FORMULA: C22H25NO9 -Ontology: Depsides and depsidones -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -295.44 1000 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.0427084530101 -PRECURSORTYPE: M-H -FORMULA: C22H25NO9 -Ontology: Depsides and depsidones -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -143.92999 420 -166.94 1000 -194.95 120 -295.44 70 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.1481236049107 -PRECURSORTYPE: M-H -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: JSQKCXPOJUGOCX-LWZURRPWSA-N -SMILES: OC1=CC(=CC=C1OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.87 1000 -262.92999 690 - -NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-hydroxy-4-prop-2-enylphenoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol -PRECURSORMZ: 473.1481236049107 -PRECURSORTYPE: M-H -FORMULA: C21H30O12 -Ontology: Phenolic glycosides -INCHIKEY: JSQKCXPOJUGOCX-LWZURRPWSA-N -SMILES: OC1=CC(=CC=C1OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)CC=C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -143 430 -205.17 100 -262.92999 790 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1660919189453 -PRECURSORTYPE: M-H -FORMULA: C14H25NO4 -Ontology: N-acyl amines -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -208.23 1000 -234.22 860 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1660919189453 -PRECURSORTYPE: M-H -FORMULA: C14H25NO4 -Ontology: N-acyl amines -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -206.00999 80 -252.09 1000 - -NAME: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0?,??.0?,?.0??,??]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate -PRECURSORMZ: 335.15215421977797 -PRECURSORTYPE: M-H -FORMULA: C21H24N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: CMKFQVZJOWHHDV-QYWJTTNJSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -195.99001 270 -226.08 90 -274.09 80 -291.04999 1000 - -NAME: methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.0?,??.0?,?.0??,??]nonadeca-2(10),4(9),5,7,16-pentaene-1-carboxylate -PRECURSORMZ: 335.15215421977797 -PRECURSORTYPE: M-H -FORMULA: C21H24N2O2 -Ontology: Ibogan-type alkaloids -INCHIKEY: CMKFQVZJOWHHDV-QYWJTTNJSA-N -SMILES: O=C(OC)C12C=3NC=4C=CC=CC4C3CCN5CC(C=C(CC)C51)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -195.99001 1000 -226.08 330 -274.09 490 -288.14999 310 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1541.765904744466 -PRECURSORTYPE: M-H -FORMULA: C70H110O37 -Ontology: Triterpene saponins -INCHIKEY: ZISPNNMNSQFMCA-KCRSBVRCSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9OC%12OC(CO)C(O)C(O)C%12O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005897; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -713.44 210 -775.34003 1000 -893.56 160 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-5-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1541.765904744466 -PRECURSORTYPE: M-H -FORMULA: C70H110O37 -Ontology: Triterpene saponins -INCHIKEY: ZISPNNMNSQFMCA-KCRSBVRCSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(OC%11OCC(O)C(O)C%11O)C(O)C%10O)C(O)C9OC%12OC(CO)C(O)C(O)C%12O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -485.26001 710 -579.28003 870 -713.37 450 -713.44 110 -775.31 1000 -805.52002 380 -893.56 80 - -NAME: (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol -PRECURSORMZ: 577.2831212485709 -PRECURSORTYPE: M-H -FORMULA: C32H34O10 -Ontology: Arylnaphthalene lignans -INCHIKEY: AVAQRWVGWWNBIN-CUAUGLLKSA-N -SMILES: OC=1C=2C(OC)=CC(OC)=CC2C(C=3C=4C=C(OC)C=C(OC)C4C(O)=C5C3C(O)C(OC5)C)=C6C1COC(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -533.14001 1000 -558.31 60 -561.17999 120 - -NAME: (3S,4S)-5-[(3S,4S)-4,10-dihydroxy-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol -PRECURSORMZ: 577.2831212485709 -PRECURSORTYPE: M-H -FORMULA: C32H34O10 -Ontology: Arylnaphthalene lignans -INCHIKEY: AVAQRWVGWWNBIN-CUAUGLLKSA-N -SMILES: OC=1C=2C(OC)=CC(OC)=CC2C(C=3C=4C=C(OC)C=C(OC)C4C(O)=C5C3C(O)C(OC5)C)=C6C1COC(C)C6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -339.14001 60 -446.17001 140 -475.23001 190 -490.17999 110 -518.09998 1000 -533.14001 1000 -558.31 60 -561.17999 120 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate -PRECURSORMZ: 375.19399911385995 -PRECURSORTYPE: M-H -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: STYCQQCWPHBTIH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C=C(C)C)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005905; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.05 100 -195.07001 220 -217.03999 260 -331.20001 470 - -NAME: [1,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutan-2-yl] 3-methylbut-2-enoate -PRECURSORMZ: 375.19399911385995 -PRECURSORTYPE: M-H -FORMULA: C20H24O7 -Ontology: Coumarins and derivatives -INCHIKEY: STYCQQCWPHBTIH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(=CC2C=C1)C(O)C(OC(=O)C=C(C)C)C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -173.05 450 -185.02 330 -195.07001 220 -213.03999 120 -243.12 50 -295.20999 200 -331.20001 470 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.2662963867188 -PRECURSORTYPE: M-H -FORMULA: C32H38O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -431.12 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.2662963867188 -PRECURSORTYPE: M-H -FORMULA: C32H38O19 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -241.00999 50 -267 60 -285.03 1000 - -NAME: (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 353.19468906947543 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.98 1000 - -NAME: (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 353.19468906947543 -PRECURSORTYPE: M-H -FORMULA: C16H18O9 -Ontology: Quinic acids and derivatives -INCHIKEY: GYFFKZTYYAFCTR-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -172.98 1000 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.2746999640214 -PRECURSORTYPE: M-H -FORMULA: C31H24O11 -Ontology: Xanthones -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -240.92 190 -255.16 430 -357.03 210 -391.14999 200 -495.07999 1000 -511.06 340 -521.03998 100 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.2746999640214 -PRECURSORTYPE: M-H -FORMULA: C31H24O11 -Ontology: Xanthones -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -371.12 70 -375.04999 800 -401.01999 1000 -451.14999 120 -467.07001 300 -480.12 280 -487.14999 70 -495.07001 300 -526.22998 70 - -NAME: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.31656222873266 -PRECURSORTYPE: M-H -FORMULA: C23H30O12 -Ontology: Hydrolyzable tannins -INCHIKEY: QIYRQEHCCPTEPY-KRWUGMCISA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -313.07001 1000 - -NAME: 3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid -PRECURSORMZ: 497.31656222873266 -PRECURSORTYPE: M-H -FORMULA: C23H30O12 -Ontology: Hydrolyzable tannins -INCHIKEY: QIYRQEHCCPTEPY-KRWUGMCISA-N -SMILES: O=C(O)C1=CC(O)=C(O)C(OC2OC(COC(=O)C3=CCC(CC3)C(O)(C)C)C(O)C(O)C2O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -168.96001 1000 -313.07001 170 - -NAME: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 795.4625791352371 -PRECURSORTYPE: M-H -FORMULA: C41H64O15 -Ontology: Triterpene saponins -INCHIKEY: ARNBRPDSKOETGW-BWRWHWAYSA-N -SMILES: O=C(O)C1(C)C(OC2OCC(O)C(O)C2O)CCC3(C)C1CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC54C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -439.26001 1000 - -NAME: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid -PRECURSORMZ: 356.99446541922435 -PRECURSORTYPE: M-H -FORMULA: C18H14O8 -Ontology: Aryltetralin lignans -INCHIKEY: WJMFXQBNYLYADA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.01999 1000 - -NAME: 1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid -PRECURSORMZ: 356.99446541922435 -PRECURSORTYPE: M-H -FORMULA: C18H14O8 -Ontology: Aryltetralin lignans -INCHIKEY: WJMFXQBNYLYADA-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=2C=C(O)C(O)=CC2C(C3=CC=C(O)C(O)=C3)C1C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -202.95 1000 -253.97 140 -294.98999 80 - -NAME: 13-hydroxy-7,14-dimethoxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,9-dioxatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione -PRECURSORMZ: 491.13907329852765 -PRECURSORTYPE: M-H -FORMULA: C22H20O13 -Ontology: Hydrolyzable tannins -INCHIKEY: PNYQFRZBMVRYFC-CGWYSGAGSA-N -SMILES: O=C1OC=2C(OC)=C(OC3OC(CO)C(O)C(O)C3O)C=C4C(=O)OC5=C(OC)C(O)=CC1=C5C24 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -256.92999 50 -269.89999 310 -284.95001 240 -297.92001 480 -312.92001 290 -327.95999 1000 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol -PRECURSORMZ: 415.1736314911203 -PRECURSORTYPE: M-H -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: GZSQKOFXMZDKPV-DERWZFJFSA-N -SMILES: OCC1(O)COC(OCC2OC(OCCC=3C=CC=CC3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.87 1000 -293.07001 190 - -NAME: (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(2-phenylethoxy)oxane-3,4,5-triol -PRECURSORMZ: 415.1736314911203 -PRECURSORTYPE: M-H -FORMULA: C19H28O10 -Ontology: O-glycosyl compounds -INCHIKEY: GZSQKOFXMZDKPV-DERWZFJFSA-N -SMILES: OCC1(O)COC(OCC2OC(OCCC=3C=CC=CC3)C(O)C(O)C2O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.87 1000 -293.07001 190 - -NAME: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol -PRECURSORMZ: 769.4887798044941 -PRECURSORTYPE: M-H -FORMULA: C41H70O13 -Ontology: Triterpene saponins -INCHIKEY: FNIRVWPHRMMRQI-JLFYWXTPSA-N -SMILES: OCC1OC(OC2CC3(C)C(CC(O)C4C(CCC43C)C(O)(C)CCC=C(C)C)C5(C)CCC(O)C(C)(C)C25)C(OC6OCC(O)C(O)C6O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -391.34 640 - -NAME: 2-hydroxy-3-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-5-one -PRECURSORMZ: 238.99487827845982 -PRECURSORTYPE: M-H -FORMULA: C12H16O5 -Ontology: Cyclohexenones -INCHIKEY: OUGZTEBDFKLHPZ-UHFFFAOYSA-N -SMILES: O=C1C=C(C(O)C2OC12C)C3OC3C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.96 250 -112.94 400 -150.99001 940 -156.86 480 -179.08 210 -211.03999 200 - -NAME: 2-hydroxy-3-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-5-one -PRECURSORMZ: 238.99487827845982 -PRECURSORTYPE: M-H -FORMULA: C12H16O5 -Ontology: Cyclohexenones -INCHIKEY: OUGZTEBDFKLHPZ-UHFFFAOYSA-N -SMILES: O=C1C=C(C(O)C2OC12C)C3OC3C(O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.00999 130 -150.99001 130 -158.78999 1000 -180.92 200 - -NAME: sorbicillin -PRECURSORMZ: 231.0594314947361 -PRECURSORTYPE: M-H -FORMULA: C14H16O3 -Ontology: Xylenols -INCHIKEY: RKKPUBAAIGFXOG-YTXTXJHMSA-N -SMILES: O=C(C=CC=CC)C=1C=C(C(O)=C(C1O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -136.95 700 -176.03999 80 -186.99001 1000 - -NAME: sorbicillin -PRECURSORMZ: 231.0594314947361 -PRECURSORTYPE: M-H -FORMULA: C14H16O3 -Ontology: Xylenols -INCHIKEY: RKKPUBAAIGFXOG-YTXTXJHMSA-N -SMILES: O=C(C=CC=CC)C=1C=C(C(O)=C(C1O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -136.95 700 -176.03999 80 -186.99001 1000 - -NAME: 5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol -PRECURSORMZ: 299.1377274796769 -PRECURSORTYPE: M-H -FORMULA: C18H20O4 -Ontology: Aryltetralin lignans -INCHIKEY: MUBLYIKZGKHTMF-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(O)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005965; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -177.08 490 -228.03999 560 -240.96001 1000 -283.01999 210 - -NAME: 5-(3,4-dihydroxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydronaphthalene-2,3-diol -PRECURSORMZ: 299.1377274796769 -PRECURSORTYPE: M-H -FORMULA: C18H20O4 -Ontology: Aryltetralin lignans -INCHIKEY: MUBLYIKZGKHTMF-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)C2C3=CC(O)=C(O)C=C3CC(C)C2C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.03 220 -177.08 370 -225.06 1000 -228.03999 420 -240.96001 740 -255.12 160 -281.16 250 - -NAME: 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one -PRECURSORMZ: 237.06400060172032 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Tetralins -INCHIKEY: NXSUIALRPVXVTA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(OC)C=C2C(O)CC1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.96 140 -204.03999 60 - -NAME: 4,8-dihydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one -PRECURSORMZ: 237.06400060172032 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Tetralins -INCHIKEY: NXSUIALRPVXVTA-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(OC)C=C2C(O)CC1)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -156.88 210 -206.96001 1000 - -NAME: (1R,4aR,6aR,7S)-1-hydroxy-1-(hydroxymethyl)-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid -PRECURSORMZ: 293.1198043823242 -PRECURSORTYPE: M-H -FORMULA: C15H18O6 -Ontology: Terpene lactones -INCHIKEY: FWDDYLWFBHUEKH-QXGHTHNXSA-N -SMILES: O=C(O)C1=CC2C(C(=CC23C1COC(=O)C3(O)CO)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -201.08 560 -248.53 1000 - -NAME: (1R,4aR,6aR,7S)-1-hydroxy-1-(hydroxymethyl)-7,8-dimethyl-2-oxo-4,4a,6a,7-tetrahydropentaleno[1,6a-c]pyran-5-carboxylic acid -PRECURSORMZ: 293.1198043823242 -PRECURSORTYPE: M-H -FORMULA: C15H18O6 -Ontology: Terpene lactones -INCHIKEY: FWDDYLWFBHUEKH-QXGHTHNXSA-N -SMILES: O=C(O)C1=CC2C(C(=CC23C1COC(=O)C3(O)CO)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -102.91 1000 -175.09 650 -201.08 380 -248.53 680 - -NAME: (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid -PRECURSORMZ: 395.30665181477866 -PRECURSORTYPE: M-H -FORMULA: C23H40O5 -Ontology: Acyclic diterpenoids -INCHIKEY: NNPPLRJHBQPBAQ-UKRBZAIKSA-N -SMILES: O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -307.25 1000 - -NAME: (2Z)-2-[(E)-6-(hydroxymethyl)-2,4,8,10-tetramethyldodec-2-enylidene]-4-methylpentanedioic acid -PRECURSORMZ: 395.30665181477866 -PRECURSORTYPE: M-H -FORMULA: C23H40O5 -Ontology: Acyclic diterpenoids -INCHIKEY: NNPPLRJHBQPBAQ-UKRBZAIKSA-N -SMILES: O=C(O)C(=CC(=CC(C)CC(CO)CC(C)CC(C)CC)C)CC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -321.20999 1000 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1474720348011 -PRECURSORTYPE: M-H -FORMULA: C21H24ClNO4 -Ontology: Azaphilones -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -308.10999 210 -310.12 1000 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1474720348011 -PRECURSORTYPE: M-H -FORMULA: C21H24ClNO4 -Ontology: Azaphilones -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -270.98001 250 -298.98999 210 -308.10999 230 -324.12 1000 - -NAME: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 517.1385672433036 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O15 -Ontology: Coumarin glycosides -INCHIKEY: YRVGYJMSCQFOCA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(=C(O)C2C=C1)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005995; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -397.03 1000 - -NAME: 5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 517.1385672433036 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O15 -Ontology: Coumarin glycosides -INCHIKEY: YRVGYJMSCQFOCA-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C(=C(O)C2C=C1)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ005996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -188.89 60 -191.89 230 -205.92 920 -233.92 1000 -262.98001 60 -353.04999 80 -469.01999 70 -481.01999 110 - -NAME: Naringin -PRECURSORMZ: 615.0928688049316 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-CSIAVLANSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -234.89999 100 -459.09 1000 - -NAME: ARTEMISIN -PRECURSORMZ: 261.1488265991211 -PRECURSORTYPE: M-H -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: LUHMMHZLDLBAKX-DBIGVJDZSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3C(O)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.96001 510 -161.97 1000 -184.00999 460 -204.95 750 -227.99001 450 - -NAME: ARTEMISIN -PRECURSORMZ: 261.1488265991211 -PRECURSORTYPE: M-H -FORMULA: C15H18O4 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: LUHMMHZLDLBAKX-DBIGVJDZSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3C(O)C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -161.97 170 -171.95 1000 -184.00999 80 -186.94 860 -189.03 680 -204.95 130 -227.99001 80 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 196.9751908151727 -PRECURSORTYPE: M-H -FORMULA: C9H10O5 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.82001 1000 -163.81 370 - -NAME: Peucenin -PRECURSORMZ: 259.0735863579644 -PRECURSORTYPE: M-H -FORMULA: C15H16O4 -Ontology: Chromones -INCHIKEY: DTNGBIGBPPPNNB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -175.89 1000 - -NAME: Piscidic Acid -PRECURSORMZ: 255.13334456734034 -PRECURSORTYPE: M-H -FORMULA: C11H12O7 -Ontology: Phenylpropanoic acids -INCHIKEY: TUODPMGCCJSJRH-UHFFFAOYSA-N -SMILES: O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -106.91 630 -134.92999 1000 -149.05 680 - -NAME: Celastrol -PRECURSORMZ: 449.30067749023436 -PRECURSORTYPE: M-H -FORMULA: C29H38O4 -Ontology: Triterpenoids -INCHIKEY: KQJSQWZMSAGSHN-JJWQIEBTSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -253.02 1000 -347.17001 740 -389.23999 890 - -NAME: Celastrol -PRECURSORMZ: 449.30067749023436 -PRECURSORTYPE: M-H -FORMULA: C29H38O4 -Ontology: Triterpenoids -INCHIKEY: KQJSQWZMSAGSHN-JJWQIEBTSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -224.96001 60 -252 170 -277.03 110 -331.09 70 -361.12 270 -390.17001 1000 - -NAME: Pristimerin -PRECURSORMZ: 463.2618149977464 -PRECURSORTYPE: M-H -FORMULA: C30H40O4 -Ontology: Triterpenoids -INCHIKEY: JFACETXYABVHFD-WXPPGMDDSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -375.26001 70 -416.26999 170 -431.26999 160 -447.23999 800 - -NAME: Pristimerin -PRECURSORMZ: 463.2618149977464 -PRECURSORTYPE: M-H -FORMULA: C30H40O4 -Ontology: Triterpenoids -INCHIKEY: JFACETXYABVHFD-WXPPGMDDSA-N -SMILES: O=C1C=C2C(=CC=C3C2(C)CCC4(C)C5CC(C(=O)OC)(C)CCC5(C)CCC34C)C(=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -418.14001 150 -419.25 90 -420.29999 70 -433.17001 600 -434.17001 410 -447.23999 130 -448.19 1000 - -NAME: Helenine -PRECURSORMZ: 230.97737323113208 -PRECURSORTYPE: M-H -FORMULA: C15H20O2 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: PXOYOCNNSUAQNS-AGNJHWRGSA-N -SMILES: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.82001 640 -187.03999 420 - -NAME: Helenine -PRECURSORMZ: 230.97737323113208 -PRECURSORTYPE: M-H -FORMULA: C15H20O2 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: PXOYOCNNSUAQNS-AGNJHWRGSA-N -SMILES: O=C1OC2CC3(C(=CC2C1=C)C(C)CCC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.91 110 -187.03999 420 - -NAME: Totarol -PRECURSORMZ: 285.1970810308689 -PRECURSORTYPE: M-H -FORMULA: C20H30O -Ontology: Diterpenoids -INCHIKEY: ZRVDANDJSTYELM-FXAWDEMLSA-N -SMILES: OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.05 50 -269.09 1000 - -NAME: Totarol -PRECURSORMZ: 285.1970810308689 -PRECURSORTYPE: M-H -FORMULA: C20H30O -Ontology: Diterpenoids -INCHIKEY: ZRVDANDJSTYELM-FXAWDEMLSA-N -SMILES: OC1=CC=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.05 310 -267.10001 160 - -NAME: Brazilin -PRECURSORMZ: 285.1192658253205 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 1-benzopyrans -INCHIKEY: UWHUTZOCTZJUKC-JKSUJKDBSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -120.97 850 - -NAME: Brazilin -PRECURSORMZ: 285.1192658253205 -PRECURSORTYPE: M-H -FORMULA: C16H14O5 -Ontology: 1-benzopyrans -INCHIKEY: UWHUTZOCTZJUKC-JKSUJKDBSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.97 1000 -134.98 590 -227.05 90 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1302795410156 -PRECURSORTYPE: M-H -FORMULA: C20H22O7 -Ontology: Depsides and depsidones -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.05 200 -282.04999 1000 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1302795410156 -PRECURSORTYPE: M-H -FORMULA: C20H22O7 -Ontology: Depsides and depsidones -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -254.00999 210 -266.98001 1000 -285.12 180 - -NAME: 10-Hydroxycamptothecin -PRECURSORMZ: 362.9839398784022 -PRECURSORTYPE: M-H -FORMULA: C20H16N2O5 -Ontology: Camptothecins -INCHIKEY: HAWSQZCWOQZXHI-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC(O)=CC5=CC4C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -246.03999 580 -291.04001 920 - -NAME: Lecanoric Acid -PRECURSORMZ: 317.08926561143664 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Depsides and depsidones -INCHIKEY: HEMSJKZDHNSSEW-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -166.92 1000 - -NAME: Lecanoric Acid -PRECURSORMZ: 317.08926561143664 -PRECURSORTYPE: M-H -FORMULA: C16H14O7 -Ontology: Depsides and depsidones -INCHIKEY: HEMSJKZDHNSSEW-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.93 1000 - -NAME: Theaflavin Monogallates -PRECURSORMZ: 715.0954284667969 -PRECURSORTYPE: M-H -FORMULA: C36H28O16 -Ontology: Catechins -INCHIKEY: KMJPKUVSXFVQGZ-WQLSNUALSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -317.07999 120 -337.06 140 -355.14001 60 -363.01999 970 -383.01999 360 -395.10001 80 -399.10999 540 -401 650 -415.17001 280 -431.14999 80 -455.19 160 -465.04999 460 -499.16 170 -519.15997 300 -535.13 340 -559.09998 300 -635.22998 70 -653.16998 380 -671.09998 1000 - -NAME: Theaflavin Monogallates -PRECURSORMZ: 715.0954284667969 -PRECURSORTYPE: M-H -FORMULA: C36H28O16 -Ontology: Catechins -INCHIKEY: KMJPKUVSXFVQGZ-WQLSNUALSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5O)C7=CC(O)=C(O)C(O)=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -363.01999 120 -364.98999 90 -376.98001 120 -399 120 -419.03 220 -465.04999 60 -501.04001 290 -519.15997 70 -527.03998 150 -545.04999 1000 - -NAME: CAPERATIC ACID -PRECURSORMZ: 401.22260199652777 -PRECURSORTYPE: M-H -FORMULA: C21H38O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HMJJWFFZRCLIDN-UHFFFAOYSA-N -SMILES: O=C(OC)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -253.22 60 -263.12 120 -307.20999 1000 - -NAME: ONONETIN -PRECURSORMZ: 257.060158177426 -PRECURSORTYPE: M-H -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.86 1000 -238.94 810 - -NAME: ONONETIN -PRECURSORMZ: 257.060158177426 -PRECURSORTYPE: M-H -FORMULA: C15H14O4 -Ontology: Stilbenes -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.87 380 -223.91 830 -238.94 1000 - -NAME: Dehydrorotenone -PRECURSORMZ: 391.2179748535156 -PRECURSORTYPE: M-H -FORMULA: C23H20O6 -Ontology: Rotenones -INCHIKEY: GFERNZCCTZEIET-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4=C1C=5C=C(OC)C(OC)=CC5OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -361.07999 1000 - -NAME: Dehydrorotenone -PRECURSORMZ: 391.2179748535156 -PRECURSORTYPE: M-H -FORMULA: C23H20O6 -Ontology: Rotenones -INCHIKEY: GFERNZCCTZEIET-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4=C1C=5C=C(OC)C(OC)=CC5OC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.19 50 -305.17001 280 -333.09 1000 -343.17001 80 -361.07999 590 -362.14999 100 - -NAME: Santonin -PRECURSORMZ: 245.095221954642 -PRECURSORTYPE: M-H -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -186.03999 120 - -NAME: Santonin -PRECURSORMZ: 245.095221954642 -PRECURSORTYPE: M-H -FORMULA: C15H18O3 -Ontology: Eudesmanolides, secoeudesmanolides, and derivatives -INCHIKEY: XJHDMGJURBVLLE-BOCCBSBMSA-N -SMILES: O=C1C=CC2(C(=C1C)C3OC(=O)C(C)C3CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.91 90 -188.94 1000 - -NAME: PURPUROGALLIN-4-CARBOXYLIC ACID -PRECURSORMZ: 219.04782324722132 -PRECURSORTYPE: M-H -FORMULA: C12H8O7 -Ontology: Tropolones -INCHIKEY: PJSKCCANFAFYHW-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006109; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -190.00999 350 - -NAME: PURPUROGALLIN-4-CARBOXYLIC ACID -PRECURSORMZ: 219.04782324722132 -PRECURSORTYPE: M-H -FORMULA: C12H8O7 -Ontology: Tropolones -INCHIKEY: PJSKCCANFAFYHW-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C(O)=C2C(O)=C(O)C(O)=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -160.97 530 -174.92999 880 -190.00999 350 - -NAME: 4,4'-Dimethoxydalbergione -PRECURSORMZ: 283.20536654603245 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: Dalbergiones -INCHIKEY: FSNITHOUQGJHTR-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -211.05 130 -239.02 330 -250.07001 570 -265.22 470 - -NAME: 4,4'-Dimethoxydalbergione -PRECURSORMZ: 283.20536654603245 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: Dalbergiones -INCHIKEY: FSNITHOUQGJHTR-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -182.85001 340 -207.87 60 -226 60 -239.02 110 -250.07001 190 -254.03 370 -265.22 160 -267.95999 1000 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.1326715378534 -PRECURSORTYPE: M-H -FORMULA: C16H16O4 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.87 530 -237.99001 710 -253.03999 1000 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.1326715378534 -PRECURSORTYPE: M-H -FORMULA: C16H16O4 -Ontology: Alpha-methyldeoxybenzoin flavonoids -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -107.83 190 -135.86 1000 -253.03999 170 - -NAME: Ursinoic Acid -PRECURSORMZ: 275.0479501577524 -PRECURSORTYPE: M-H -FORMULA: C15H16O5 -Ontology: 2,2-dimethyl-1-benzopyrans -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -148.89 160 -231.02 1000 - -NAME: PYROGALLIN -PRECURSORMZ: 202.98223892060838 -PRECURSORTYPE: M-H -FORMULA: C11H8O4 -Ontology: Tropolones -INCHIKEY: OLSYHLURTGEIBH-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=CC(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -158.95 840 - -NAME: Asiatic Acid -PRECURSORMZ: 487.37865938459123 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.32999 470 - -NAME: Asiatic Acid -PRECURSORMZ: 487.37865938459123 -PRECURSORTYPE: M-H -FORMULA: C30H48O5 -Ontology: Triterpenoids -INCHIKEY: JXSVIVRDWWRQRT-UHFFFAOYSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.32999 470 - -NAME: THEAFLAVIN DIGALLATE -PRECURSORMZ: 867.0821097237723 -PRECURSORTYPE: M-H -FORMULA: C43H32O20 -Ontology: Catechin gallates -INCHIKEY: ZEASWHWETFMWCV-ISBUVJFSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -333.06 60 -345 110 -377.04999 70 -465.04999 230 -527.03998 1000 -679 320 - -NAME: THEAFLAVIN DIGALLATE -PRECURSORMZ: 867.0821097237723 -PRECURSORTYPE: M-H -FORMULA: C43H32O20 -Ontology: Catechin gallates -INCHIKEY: ZEASWHWETFMWCV-ISBUVJFSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C=3C=C(O)C(=O)C4=C(O)C(O)=CC(=C4C3)C5OC=6C=C(O)C=C(O)C6CC5OC(=O)C7=CC(O)=C(O)C(O)=C7)C8=CC(O)=C(O)C(O)=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -357.01001 160 -370.97 170 -383.07999 60 -400.98999 110 -407.07999 90 -441.03 250 -465.04999 230 -509.04001 350 -527.03998 1000 -545.03998 540 -671.16998 50 -679 320 -714.5 190 - -NAME: CAPSAICIN -PRECURSORMZ: 304.1826726740057 -PRECURSORTYPE: M-H -FORMULA: C18H27NO3 -Ontology: Methoxyphenols -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -167.96001 1000 - -NAME: CAPSAICIN -PRECURSORMZ: 304.1826726740057 -PRECURSORTYPE: M-H -FORMULA: C18H27NO3 -Ontology: Methoxyphenols -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -261.06 220 -289.07001 1000 - -NAME: FUSIDIC ACID -PRECURSORMZ: 515.3546600341797 -PRECURSORTYPE: M-H -FORMULA: C31H48O6 -Ontology: Steroid esters -INCHIKEY: IECPWNUMDGFDKC-MZJAQBGESA-N -SMILES: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.35001 1000 - -NAME: FUSIDIC ACID -PRECURSORMZ: 515.3546600341797 -PRECURSORTYPE: M-H -FORMULA: C31H48O6 -Ontology: Steroid esters -INCHIKEY: IECPWNUMDGFDKC-MZJAQBGESA-N -SMILES: O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -221.08 120 -389.26001 60 -437.29999 60 -455.35001 1000 - -NAME: AVOCADYNE -PRECURSORMZ: 283.26692664104957 -PRECURSORTYPE: M-H -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -127.02 90 -149.07001 100 -221.16 1000 -239.16 130 - -NAME: AVOCADYNE -PRECURSORMZ: 283.26692664104957 -PRECURSORTYPE: M-H -FORMULA: C17H32O3 -Ontology: Long-chain fatty alcohols -INCHIKEY: OHLQBKZXSJYBMK-UHFFFAOYSA-N -SMILES: C#CCCCCCCCCCCCC(O)CC(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -197.12 190 -217.17 610 -221.16 1000 -239.16 130 - -NAME: Leoidin -PRECURSORMZ: 411.0216929117839 -PRECURSORTYPE: M-H -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RCLFRVZNHRFQGE-UHFFFAOYSA-N -SMILES: O=C1OC2=C(OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C(=C(C(=O)OC)C(O)=C2C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -296.92999 370 -334.95999 1000 - -NAME: Dalbergione, 4-Methoxy-4'-Hydroxy- -PRECURSORMZ: 269.0937859030331 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Dalbergiones -INCHIKEY: DLCVFIMWFKVRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -196.03 180 -223 1000 - -NAME: Dalbergione, 4-Methoxy-4'-Hydroxy- -PRECURSORMZ: 269.0937859030331 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: Dalbergiones -INCHIKEY: DLCVFIMWFKVRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=C1OC)C(C=C)C2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006182; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -207.92 330 -223 270 -225.95 1000 -241 300 - -NAME: 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene -PRECURSORMZ: 237.0846623686171 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: KGYCKUADVHYVLM-UHFFFAOYSA-N -SMILES: OC1(C)CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 163.0988281 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -174.99001 150 - -NAME: 2-Hydroxy-5 (6)Epoxy-Tetrahydrocaryophyllene -PRECURSORMZ: 237.0846623686171 -PRECURSORTYPE: [M-H]- -FORMULA: C15H26O2 -Ontology: Sesquiterpenoids -INCHIKEY: KGYCKUADVHYVLM-UHFFFAOYSA-N -SMILES: OC1(C)CCC2OC2(C)CCC3C1CC3(C)C -RETENTIONTIME: -CCS: 163.0988281 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -174.97 720 -193.07001 1000 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.1156578063965 -PRECURSORTYPE: M-H -FORMULA: C16H15ClO6 -Ontology: Benzofurans -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -251.00999 140 -263.04999 1000 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.1156578063965 -PRECURSORTYPE: M-H -FORMULA: C16H15ClO6 -Ontology: Benzofurans -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -251.99001 1000 -263.04999 180 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.4040893554687 -PRECURSORTYPE: M-H -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -627.33002 410 -759.34998 1000 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.4040893554687 -PRECURSORTYPE: M-H -FORMULA: C42H62O16 -Ontology: Triterpene saponins -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -351.01001 1000 -759.34998 70 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.1538480433022 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -157.97 680 -246.84 110 -297.14999 680 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.1538480433022 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O2 -Ontology: Cinchona alkaloids -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.9 80 -182.84 1000 -261.12 80 -297.14999 90 - -NAME: Purpurogallin -PRECURSORMZ: 219.12628983006334 -PRECURSORTYPE: M-H -FORMULA: C11H8O5 -Ontology: Tropolones -INCHIKEY: WDGFFVCWBZVLCE-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=C(O)C(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -173.06 230 - -NAME: Purpurogallin -PRECURSORMZ: 219.12628983006334 -PRECURSORTYPE: M-H -FORMULA: C11H8O5 -Ontology: Tropolones -INCHIKEY: WDGFFVCWBZVLCE-UHFFFAOYSA-N -SMILES: O=C1C(O)=CC=CC=2C=C(O)C(O)=C(O)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -173.05 290 -175.08 330 - -NAME: Ellagic Acid -PRECURSORMZ: 301.0358261835007 -PRECURSORTYPE: M-H -FORMULA: C14H6O8 -Ontology: Hydrolyzable tannins -INCHIKEY: AFSDNFLWKVMVRB-UHFFFAOYSA-N -SMILES: O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -172.85001 90 -212.88 230 -254.86 80 -283.89999 1000 - -NAME: Ellagic Acid -PRECURSORMZ: 301.0358261835007 -PRECURSORTYPE: M-H -FORMULA: C14H6O8 -Ontology: Hydrolyzable tannins -INCHIKEY: AFSDNFLWKVMVRB-UHFFFAOYSA-N -SMILES: O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006218; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -256.89001 1000 -283.89999 220 - -NAME: Gangaleoidin -PRECURSORMZ: 411.0801773071289 -PRECURSORTYPE: M-H -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -352.01999 210 -367.01001 1000 - -NAME: Gangaleoidin -PRECURSORMZ: 411.0801773071289 -PRECURSORTYPE: M-H -FORMULA: C18H14Cl2O7 -Ontology: Depsides and depsidones -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -293.95999 220 -308 1000 -321.94 350 -336.94 560 -344.98001 110 - -NAME: Heteropeucenin, Methyl Ether -PRECURSORMZ: 273.1653768605199 -PRECURSORTYPE: M-H -FORMULA: C16H18O4 -Ontology: Chromones -INCHIKEY: KVNRDSLYCOJCRD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(OC)C2CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -202.98 70 -215 200 -258.06 1000 - -NAME: Heteropeucenin, Methyl Ether -PRECURSORMZ: 273.1653768605199 -PRECURSORTYPE: M-H -FORMULA: C16H18O4 -Ontology: Chromones -INCHIKEY: KVNRDSLYCOJCRD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(OC)C2CC=C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -202.98 260 -258.06 1000 - -NAME: Methyl 7-Deshydroxypyrogallin-4-Carboxylate -PRECURSORMZ: 260.97307272518384 -PRECURSORTYPE: M-H -FORMULA: C13H10O6 -Ontology: Tropolones -INCHIKEY: DQWQITFUWFBXON-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -216.89 1000 - -NAME: Methyl 7-Deshydroxypyrogallin-4-Carboxylate -PRECURSORMZ: 260.97307272518384 -PRECURSORTYPE: M-H -FORMULA: C13H10O6 -Ontology: Tropolones -INCHIKEY: DQWQITFUWFBXON-UHFFFAOYSA-N -SMILES: O=C(OC)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -216.89 1000 -228.89 600 - -NAME: 7-DESHYDROXYPYROGALLIN-4-CARBOXYLIC ACID -PRECURSORMZ: 247.02597126207854 -PRECURSORTYPE: M-H -FORMULA: C12H8O6 -Ontology: Tropolones -INCHIKEY: XCSLJQFPTAZKDV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -- -Comment: DB#=VF-NPL-LTQ006241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -202.96001 1000 - -NAME: 7-DESHYDROXYPYROGALLIN-4-CARBOXYLIC ACID -PRECURSORMZ: 247.02597126207854 -PRECURSORTYPE: M-H -FORMULA: C12H8O6 -Ontology: Tropolones -INCHIKEY: XCSLJQFPTAZKDV-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(=O)C(O)=C2C(O)=C(O)C=CC2=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -- -Comment: DB#=VF-NPL-LTQ006242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -202.96001 1000 - -NAME: ROSMARINIC ACID -PRECURSORMZ: 359.11653926454744 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-ZZXKWVIFSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.89999 1000 - -NAME: ROSMARINIC ACID -PRECURSORMZ: 359.11653926454744 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: Coumaric acids and derivatives -INCHIKEY: DOUMFZQKYFQNTF-ZZXKWVIFSA-N -SMILES: O=C(OC(C(=O)O)CC1=CC=C(O)C(O)=C1)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -132.89999 130 -134.89999 360 -178.94 1000 - -NAME: Fumarprotocetraric Acid -PRECURSORMZ: 470.92579920151655 -PRECURSORTYPE: M-H -FORMULA: C22H16O12 -Ontology: Depsides and depsidones -INCHIKEY: VEGGRTFDFMUBPD-ONEGZZNKSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3COC(=O)C=CC(=O)O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -210.99001 120 -239 1000 -267.01001 470 -283.01001 910 - -NAME: Kojic Acid -PRECURSORMZ: 140.91561878977956 -PRECURSORTYPE: M-H -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -82.87 180 - -NAME: Kojic Acid -PRECURSORMZ: 140.91561878977956 -PRECURSORTYPE: M-H -FORMULA: C6H6O4 -Ontology: Pyranones and derivatives -INCHIKEY: BEJNERDRQOWKJM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=C1O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -82.87 180 - -NAME: Lanatoside C -PRECURSORMZ: 983.3723397391183 -PRECURSORTYPE: M-H -FORMULA: C49H76O20 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JAYAGJDXJIDEKI-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC(=O)C)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -905.44 220 - -NAME: Lanatoside C -PRECURSORMZ: 983.3723397391183 -PRECURSORTYPE: M-H -FORMULA: C49H76O20 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: JAYAGJDXJIDEKI-UHFFFAOYSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(OC9OC(CO)C(O)C(O)C9O)C(OC(=O)C)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -761.40002 60 -923.37 1000 - -NAME: Chukrasin Methyl Ether -PRECURSORMZ: 829.3583326463576 -PRECURSORTYPE: M-H -FORMULA: C43H58O16 -Ontology: Limonoids -INCHIKEY: UXEQRVDJXHNPFC-IRLVJNRTSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)C(OC(=O)C(C)C)C(OC)C45OC6(OC5(C(OC)C7(OC)C(OC(=O)C)C8(C)CC7(O6)C4(C)C8CC(=O)OC)C3C1=C(OC)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -533.31 120 -569.28998 60 -639.28003 190 -663.34998 160 -671.21997 1000 -727.37 70 -759.38 390 - -NAME: Chukrasin Methyl Ether -PRECURSORMZ: 829.3583326463576 -PRECURSORTYPE: M-H -FORMULA: C43H58O16 -Ontology: Limonoids -INCHIKEY: UXEQRVDJXHNPFC-IRLVJNRTSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)C(OC(=O)C(C)C)C(OC)C45OC6(OC5(C(OC)C7(OC)C(OC(=O)C)C8(C)CC7(O6)C4(C)C8CC(=O)OC)C3C1=C(OC)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -519.31 110 -533.15997 220 -551.27002 180 -593.15997 200 -593.32001 630 -637.37 100 -653.21997 300 -663.34998 230 -671.17999 350 -681.51001 160 -727.37 110 -759.38 550 - -NAME: 3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE delta-LACTONE -PRECURSORMZ: 319.19708930121527 -PRECURSORTYPE: M-H -FORMULA: C19H28O4 -Ontology: Delta valerolactones -INCHIKEY: QKVNMVAISCKGFO-JQVIEDJASA-N -SMILES: O=C1OC23CC(C)(CCC2C(C(=O)O)C1)CCC4C3CC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -247.13 110 -275.10001 1000 - -NAME: ARTENIMOL -PRECURSORMZ: 283.20982666015624 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Artemisinins -INCHIKEY: BJDCWCLMFKKGEE-HVDUHBCDSA-N -SMILES: OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -223.07001 1000 - -NAME: ARTENIMOL -PRECURSORMZ: 283.20982666015624 -PRECURSORTYPE: M-H -FORMULA: C15H24O5 -Ontology: Artemisinins -INCHIKEY: BJDCWCLMFKKGEE-HVDUHBCDSA-N -SMILES: OC1OC2OC3(OOC24C(CC3)C(C)CCC4C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.03 730 -179.05 1000 -247.06 670 - -NAME: Cedrelone -PRECURSORMZ: 421.13357979910717 -PRECURSORTYPE: M-H -FORMULA: C26H30O5 -Ontology: -INCHIKEY: OQMUOVSEPOBWMK-FDGFJIMDSA-N -SMILES: O=C1C=CC2(C(=C(O)C(=O)C3(C)C2CCC4(C)C(C5=COC=C5)CC6OC634)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -391.17999 440 - -NAME: Cedrelone -PRECURSORMZ: 421.13357979910717 -PRECURSORTYPE: M-H -FORMULA: C26H30O5 -Ontology: -INCHIKEY: OQMUOVSEPOBWMK-FDGFJIMDSA-N -SMILES: O=C1C=CC2(C(=C(O)C(=O)C3(C)C2CCC4(C)C(C5=COC=C5)CC6OC634)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -313.10001 70 -329.07001 1000 -358.04999 560 -377.17001 270 - -NAME: Fissinolide -PRECURSORMZ: 511.0977073412263 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O8 -Ontology: Limonoids -INCHIKEY: YOTCKRFNSMJTGD-PSWUJVJRSA-N -SMILES: O=C(OC1C2C(=O)C(C)(C3C(=C4CC(=O)OC(C5=COC=C5)C4(C)CC3)C2)C(CC(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 233.7507144 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.09 70 -314.97 140 -435.17999 60 -437.20001 130 -451.01001 1000 - -NAME: Fissinolide -PRECURSORMZ: 511.0977073412263 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O8 -Ontology: Limonoids -INCHIKEY: YOTCKRFNSMJTGD-PSWUJVJRSA-N -SMILES: O=C(OC1C2C(=O)C(C)(C3C(=C4CC(=O)OC(C5=COC=C5)C4(C)CC3)C2)C(CC(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 233.7507144 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -229.02 100 -265.10001 60 -339.14001 60 -367.12 60 -377.17001 1000 -435.17999 80 -437.20001 160 - -NAME: Totarol-19-Carboxylic Acid, Methyl Ester -PRECURSORMZ: 329.2145366668701 -PRECURSORTYPE: M-H -FORMULA: C21H30O3 -Ontology: Diterpenoids -INCHIKEY: VEJJMTHWRMKGKN-SJRAPUSDSA-N -SMILES: O=C(OC)C1(C)CCCC2(C3=CC=C(O)C(=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -171.98 300 -199.02 60 -255.08 1000 -286.10999 70 -297.06 990 -299.04999 790 - -NAME: Totarol-19-Carboxylic Acid, Methyl Ester -PRECURSORMZ: 329.2145366668701 -PRECURSORTYPE: M-H -FORMULA: C21H30O3 -Ontology: Diterpenoids -INCHIKEY: VEJJMTHWRMKGKN-SJRAPUSDSA-N -SMILES: O=C(OC)C1(C)CCCC2(C3=CC=C(O)C(=C3CCC12)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -171.98 300 -199.02 60 -212.97 580 -242.05 700 -255.08 1000 -282.16 170 -286.10999 70 -297.06 990 -299.04999 790 - -NAME: Duartin, Dimethyl Ether -PRECURSORMZ: 359.06894498258026 -PRECURSORTYPE: M-H -FORMULA: C20H24O6 -Ontology: 8-O-methylated isoflavonoids -INCHIKEY: AXXBADPZGFAAHF-ZDUSSCGKSA-N -SMILES: O(C1=CC=C2C(OCC(C3=CC=C(OC)C(OC)=C3OC)C2)=C1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -150.91 100 -238.85001 220 -316.12 60 -327.07001 930 -330.09 90 - -NAME: Duartin, Dimethyl Ether -PRECURSORMZ: 359.06894498258026 -PRECURSORTYPE: M-H -FORMULA: C20H24O6 -Ontology: 8-O-methylated isoflavonoids -INCHIKEY: AXXBADPZGFAAHF-ZDUSSCGKSA-N -SMILES: O(C1=CC=C2C(OCC(C3=CC=C(OC)C(OC)=C3OC)C2)=C1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -150.91 120 -301.06 110 -326 380 -327.07001 1000 -343.03 290 - -NAME: 3,16-Dideoxymexicanolide-3Beta-Diol -PRECURSORMZ: 471.1124842026654 -PRECURSORTYPE: M-H -FORMULA: C27H36O7 -Ontology: Naphthopyrans -INCHIKEY: CNSUXOYAIZBGRY-AJTZKIQZSA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4CC(O)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -325.14999 270 -427.14001 830 - -NAME: 3,16-Dideoxymexicanolide-3Beta-Diol -PRECURSORMZ: 471.1124842026654 -PRECURSORTYPE: M-H -FORMULA: C27H36O7 -Ontology: Naphthopyrans -INCHIKEY: CNSUXOYAIZBGRY-AJTZKIQZSA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4CC(O)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -270.98999 70 -375.10001 1000 - -NAME: Dihydrocelastryl Diacetate -PRECURSORMZ: 535.2707170758929 -PRECURSORTYPE: M-H -FORMULA: C33H44O6 -Ontology: Phenanthrenes and derivatives -INCHIKEY: SAOOBRUHTPONGX-UANCAJPASA-N -SMILES: O=C(OC=1C=C2C(=C(C1OC(=O)C)C)CC=C3C2(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC34C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -405.13 1000 -451.23001 580 - -NAME: 8Beta-Hydroxycarapin, 3,8-Hemiacetal -PRECURSORMZ: 483.2087257786801 -PRECURSORTYPE: M-H -FORMULA: C27H32O8 -Ontology: Limonoids -INCHIKEY: URGZBBCARSDFSL-PTRNVCADSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C45OC6(O)C(C(=O)C(C)(C4CC3)C(CC(=O)OC)C6(C)C)C5)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -238.96001 1000 -301.01001 490 -385.14001 70 -439.10999 120 - -NAME: 8Beta-Hydroxycarapin, 3,8-Hemiacetal -PRECURSORMZ: 483.2087257786801 -PRECURSORTYPE: M-H -FORMULA: C27H32O8 -Ontology: Limonoids -INCHIKEY: URGZBBCARSDFSL-PTRNVCADSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C45OC6(O)C(C(=O)C(C)(C4CC3)C(CC(=O)OC)C6(C)C)C5)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -211.06 290 -223.95 350 -238.96001 1000 -254.97 560 -273.07999 210 -301.01001 490 -309.13 120 -353.04999 280 -385.14001 70 -439.10999 120 - -NAME: Carapin-8(9)-Ene -PRECURSORMZ: 465.1856214735243 -PRECURSORTYPE: M-H -FORMULA: C27H30O7 -Ontology: -INCHIKEY: XLRKFSDSKCYZBE-KPNJIROHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4=C(CC3)C5(C(=O)C(C(=O)C(C)(C)C5CC(=O)OC)C4)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -269.13 60 -379.09 370 -393.10001 1000 -421.19 110 - -NAME: Carapin-8(9)-Ene -PRECURSORMZ: 465.1856214735243 -PRECURSORTYPE: M-H -FORMULA: C27H30O7 -Ontology: -INCHIKEY: XLRKFSDSKCYZBE-KPNJIROHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4=C(CC3)C5(C(=O)C(C(=O)C(C)(C)C5CC(=O)OC)C4)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006318; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.03 50 -301 1000 -379.09 130 -393.10001 360 - -NAME: 3Alpha-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene -PRECURSORMZ: 214.94859299836335 -PRECURSORTYPE: M-H -FORMULA: C15H20O -Ontology: Hydrophenanthrenes -INCHIKEY: MVNJNWNFUCRWBW-NFAWXSAZSA-N -SMILES: OC1CCC2(C=3C=CC=CC3CCC2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -170.94 1000 - -NAME: 3Alpha-Hydroxy-4,4-Bisnor-8,11,13-Podocarpatriene -PRECURSORMZ: 214.94859299836335 -PRECURSORTYPE: M-H -FORMULA: C15H20O -Ontology: Hydrophenanthrenes -INCHIKEY: MVNJNWNFUCRWBW-NFAWXSAZSA-N -SMILES: OC1CCC2(C=3C=CC=CC3CCC2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -159.00999 170 - -NAME: Tetrahydrosappanone A Trimethyl Ether -PRECURSORMZ: 329.1489597242706 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Homoisoflavans -INCHIKEY: KXFFLWDYUNIJNU-BFUOFWGJSA-N -SMILES: OC1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -162.96001 110 -296.09 140 -299 1000 - -NAME: Tetrahydrosappanone A Trimethyl Ether -PRECURSORMZ: 329.1489597242706 -PRECURSORTYPE: M-H -FORMULA: C19H22O5 -Ontology: Homoisoflavans -INCHIKEY: KXFFLWDYUNIJNU-BFUOFWGJSA-N -SMILES: OC1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -162.96001 110 -285.07001 70 -299 1000 - -NAME: DUARTIN (-) -PRECURSORMZ: 331.11248101128473 -PRECURSORTYPE: M-H -FORMULA: C18H20O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: QVVPJFBYFYYVDM-LLVKDONJSA-N -SMILES: OC1=CC=C2C(OCC(C3=CC=C(OC)C(O)=C3OC)C2)=C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.01999 1000 - -NAME: DUARTIN (-) -PRECURSORMZ: 331.11248101128473 -PRECURSORTYPE: M-H -FORMULA: C18H20O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: QVVPJFBYFYYVDM-LLVKDONJSA-N -SMILES: OC1=CC=C2C(OCC(C3=CC=C(OC)C(O)=C3OC)C2)=C1OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.01999 60 -285.01001 180 -300.98999 1000 - -NAME: Protoporphyrin IX -PRECURSORMZ: 561.2525916466346 -PRECURSORTYPE: M-H -FORMULA: C34H34N4O4 -Ontology: Porphyrins -INCHIKEY: ZCFFYALKHPIRKJ-UJJXFSCMSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C=C)C)=C(C3C=C)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -473.20999 1000 - -NAME: Desacetylcolforsin -PRECURSORMZ: 367.1988763576601 -PRECURSORTYPE: M-H -FORMULA: C20H32O6 -Ontology: -INCHIKEY: WPDITXOBNLYZHH-GGLAWTCMSA-N -SMILES: O=C1CC(OC2(C)C(O)C(O)C3C(C)(C)CCC(O)C3(C)C12O)(C=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -132.95 100 -138.99001 80 -191.06 280 -199.05 100 -209.07001 250 -235.00999 1000 -323.16 70 - -NAME: Desacetylcolforsin -PRECURSORMZ: 367.1988763576601 -PRECURSORTYPE: M-H -FORMULA: C20H32O6 -Ontology: -INCHIKEY: WPDITXOBNLYZHH-GGLAWTCMSA-N -SMILES: O=C1CC(OC2(C)C(O)C(O)C3C(C)(C)CCC(O)C3(C)C12O)(C=C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -138.96001 70 -150.89 480 -191.06 230 -199.05 80 -209.07001 200 -212.96001 1000 -323.16 60 - -NAME: Ajmaline -PRECURSORMZ: 325.1865497935902 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: -INCHIKEY: CJDRUOGAGYHKKD-SXKXKDIKSA-N -SMILES: OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24 -RETENTIONTIME: -CCS: 188.6741715 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.86 1000 -295.09 50 - -NAME: Ajmaline -PRECURSORMZ: 325.1865497935902 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: -INCHIKEY: CJDRUOGAGYHKKD-SXKXKDIKSA-N -SMILES: OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24 -RETENTIONTIME: -CCS: 188.6741715 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.92999 100 -220.95 90 -238.94 120 -267.04001 90 -297.07001 1000 - -NAME: Anthothecol -PRECURSORMZ: 479.14923799954926 -PRECURSORTYPE: M-H -FORMULA: C28H32O7 -Ontology: Limonoids -INCHIKEY: AJTULIWKBMDPCJ-JOLKNDTNSA-N -SMILES: O=C(OC1CC2(C)C(C3=COC=C3)CC4OC42C5(C(=O)C(O)=C6C(C=CC(=O)C6(C)C)(C)C15)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -404.17001 230 -461.12 1000 - -NAME: Anthothecol -PRECURSORMZ: 479.14923799954926 -PRECURSORTYPE: M-H -FORMULA: C28H32O7 -Ontology: Limonoids -INCHIKEY: AJTULIWKBMDPCJ-JOLKNDTNSA-N -SMILES: O=C(OC1CC2(C)C(C3=COC=C3)CC4OC42C5(C(=O)C(O)=C6C(C=CC(=O)C6(C)C)(C)C15)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -359 60 -374.06 100 -404.10001 1000 -437.10999 100 -461.12 100 - -NAME: TYRAMINE -PRECURSORMZ: 136.052235297437 -PRECURSORTYPE: M-H -FORMULA: C8H11NO -Ontology: Phenethylamines -INCHIKEY: DZGWFCGJZKJUFP-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -- -Comment: DB#=VF-NPL-LTQ006363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -92.02 330 - -NAME: TYRAMINE -PRECURSORMZ: 136.052235297437 -PRECURSORTYPE: M-H -FORMULA: C8H11NO -Ontology: Phenethylamines -INCHIKEY: DZGWFCGJZKJUFP-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)CCN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: -- -Comment: DB#=VF-NPL-LTQ006364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -93.05 1000 - -NAME: SPARTEINE SULFATE -PRECURSORMZ: 330.9070302327474 -PRECURSORTYPE: M-H -FORMULA: C15H28N2O4S -Ontology: Sparteine, lupanine, and related alkaloids -INCHIKEY: FCEHFCFHANDXMB-UMEYXWOPSA-N -SMILES: O=S(=O)(O)O.N12CCCCC1C3CN4CCCCC4C(C2)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -266.85001 260 - -NAME: SPARTEINE SULFATE -PRECURSORMZ: 330.9070302327474 -PRECURSORTYPE: M-H -FORMULA: C15H28N2O4S -Ontology: Sparteine, lupanine, and related alkaloids -INCHIKEY: FCEHFCFHANDXMB-UMEYXWOPSA-N -SMILES: O=S(=O)(O)O.N12CCCCC1C3CN4CCCCC4C(C2)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -266.85001 260 - -NAME: USNIC ACID -PRECURSORMZ: 343.13927459716797 -PRECURSORTYPE: M-H -FORMULA: C18H16O7 -Ontology: Acetophenones -INCHIKEY: CUCUKLJLRRAKFN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C2C1OC3=CC(=O)C(C(=O)C)C(=O)C32C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -259.16 920 -301.14001 1000 - -NAME: USNIC ACID -PRECURSORMZ: 343.13927459716797 -PRECURSORTYPE: M-H -FORMULA: C18H16O7 -Ontology: Acetophenones -INCHIKEY: CUCUKLJLRRAKFN-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C2C1OC3=CC(=O)C(C(=O)C)C(=O)C32C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -228.95 160 -256.89001 80 -256.98001 480 -268.95001 1000 -284.95001 360 -301.14001 780 - -NAME: ESTRIOL -PRECURSORMZ: 269.2440355088976 -PRECURSORTYPE: M-H -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -158.97 110 -182.97 100 -269.10999 1000 - -NAME: ESTRIOL -PRECURSORMZ: 269.2440355088976 -PRECURSORTYPE: M-H -FORMULA: C18H22O2 -Ontology: Estrogens and derivatives -INCHIKEY: DNXHEGUUPJUMQT-CBZIJGRNSA-N -SMILES: O=C1CCC2C3CCC4=CC(O)=CC=C4C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.97 100 -269.10999 1000 - -NAME: Strophanthidin -PRECURSORMZ: 403.2440750687211 -PRECURSORTYPE: M-H -FORMULA: C23H32O6 -Ontology: Cardenolides and derivatives -INCHIKEY: ODJLBQGVINUMMR-HZXDTFASSA-N -SMILES: O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=CC(=O)OC5)CCC34O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006383; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.14001 1000 -357.20999 130 - -NAME: Strophanthidin -PRECURSORMZ: 403.2440750687211 -PRECURSORTYPE: M-H -FORMULA: C23H32O6 -Ontology: Cardenolides and derivatives -INCHIKEY: ODJLBQGVINUMMR-HZXDTFASSA-N -SMILES: O=CC12CCC(O)CC2(O)CCC3C1CCC4(C)C(C5=CC(=O)OC5)CCC34O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.14001 1000 -357.20999 130 - -NAME: Norstictic Acid -PRECURSORMZ: 371.0084228515625 -PRECURSORTYPE: M-H -FORMULA: C18H12O9 -Ontology: Diarylethers -INCHIKEY: IEVVSJFLBYOUCJ-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C4=C(C(=O)OC4O)C(O)=C3C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -326.44 1000 - -NAME: Norstictic Acid -PRECURSORMZ: 371.0084228515625 -PRECURSORTYPE: M-H -FORMULA: C18H12O9 -Ontology: Diarylethers -INCHIKEY: IEVVSJFLBYOUCJ-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C4=C(C(=O)OC4O)C(O)=C3C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -226.94 1000 -242.89999 870 -308.97 70 - -NAME: Bussein -PRECURSORMZ: 857.2618408203125 -PRECURSORTYPE: M-H -FORMULA: C43H54O18 -Ontology: Limonoids -INCHIKEY: KVAGRMDUXLYLAZ-WBILXBFFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)C(OC(=O)C)C(OC(=O)C)C45OC6(OC5(C(OC(=O)C)C7(O)C(OC(=O)C(C)C)C8(C)CC7(O6)C4(C)C8CC(=O)OC)C3C1=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -695.15002 170 -737.16998 100 -755.08002 1000 - -NAME: Bussein -PRECURSORMZ: 857.2618408203125 -PRECURSORTYPE: M-H -FORMULA: C43H54O18 -Ontology: Limonoids -INCHIKEY: KVAGRMDUXLYLAZ-WBILXBFFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)C(OC(=O)C)C(OC(=O)C)C45OC6(OC5(C(OC(=O)C)C7(O)C(OC(=O)C(C)C)C8(C)CC7(O6)C4(C)C8CC(=O)OC)C3C1=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -617.09998 50 -671.09998 210 -695.09003 70 -705.17999 210 -713.09003 810 -737.16998 100 -741.07001 170 -755.08002 1000 - -NAME: Gramine -PRECURSORMZ: 173.02595901489258 -PRECURSORTYPE: M-H -FORMULA: C11H14N2 -Ontology: 3-alkylindoles -INCHIKEY: OCDGBSUVYYVKQZ-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC=C2CN(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -145.89 1000 - -NAME: Gramine -PRECURSORMZ: 173.02595901489258 -PRECURSORTYPE: M-H -FORMULA: C11H14N2 -Ontology: 3-alkylindoles -INCHIKEY: OCDGBSUVYYVKQZ-UHFFFAOYSA-N -SMILES: C=1C=CC2=C(C1)NC=C2CN(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -129.89999 1000 -145.88 620 - -NAME: 3-Hydroxytyramine -PRECURSORMZ: 151.97413330078126 -PRECURSORTYPE: M-H -FORMULA: C8H11NO2 -Ontology: Catecholamines and derivatives -INCHIKEY: VYFYYTLLBUKUHU-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1O)CCN -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -121.83 1000 - -NAME: VERATRIC ACID -PRECURSORMZ: 180.9856712704613 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: DAUAQNGYDSHRET-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -121.84 1000 - -NAME: Plumbagin -PRECURSORMZ: 186.96619334973786 -PRECURSORTYPE: M-H -FORMULA: C11H8O3 -Ontology: Naphthoquinones -INCHIKEY: VCMMXZQDRFWYSE-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=2C=CC=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: Plumbagin -PRECURSORMZ: 186.96619334973786 -PRECURSORTYPE: M-H -FORMULA: C11H8O3 -Ontology: Naphthoquinones -INCHIKEY: VCMMXZQDRFWYSE-UHFFFAOYSA-N -SMILES: O=C1C=C(C(=O)C=2C=CC=C(O)C12)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: ADONITOL -PRECURSORMZ: 150.94946011629972 -PRECURSORTYPE: M-H -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -70.87 180 -88.8 1000 -100.8 690 - -NAME: ADONITOL -PRECURSORMZ: 150.94946011629972 -PRECURSORTYPE: M-H -FORMULA: C5H12O5 -Ontology: Sugar alcohols -INCHIKEY: HEBKCHPVOIAQTA-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -118.75 1000 - -NAME: HAEMATOPORPHYRIN -PRECURSORMZ: 597.3534962723895 -PRECURSORTYPE: M-H -FORMULA: C34H38N4O6 -Ontology: Porphyrins -INCHIKEY: KFKRXESVMDBTNQ-AMPAVEGJSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)C(O)C)=C(C3C)C(O)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -509.29001 1000 - -NAME: HAEMATOPORPHYRIN -PRECURSORMZ: 597.3534962723895 -PRECURSORTYPE: M-H -FORMULA: C34H38N4O6 -Ontology: Porphyrins -INCHIKEY: KFKRXESVMDBTNQ-AMPAVEGJSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C)C(O)C)=C(C3C)C(O)C)C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -494.29999 690 -509.29001 1000 -520.25 200 - -NAME: HARMALOL HYDROCHLORIDE -PRECURSORMZ: 235.01430418684677 -PRECURSORTYPE: M-H -FORMULA: C12H13ClN2O -Ontology: Harmala alkaloids -INCHIKEY: LRNHCUPADIPJOY-UHFFFAOYSA-N -SMILES: Cl.O=C1C=CC=2C(=C1)NC3=C(NCCC23)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -171.86 600 - -NAME: HARMALOL HYDROCHLORIDE -PRECURSORMZ: 235.01430418684677 -PRECURSORTYPE: M-H -FORMULA: C12H13ClN2O -Ontology: Harmala alkaloids -INCHIKEY: LRNHCUPADIPJOY-UHFFFAOYSA-N -SMILES: Cl.O=C1C=CC=2C(=C1)NC3=C(NCCC23)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -138.82001 130 -141.83 560 -162.98 90 -170.97 150 -199 70 -216.87 90 - -NAME: Haematoxylin -PRECURSORMZ: 301.10029856363934 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -108.88 340 -134.91 1000 -160.91 660 -177.92999 280 -265 400 - -NAME: Haematoxylin -PRECURSORMZ: 301.10029856363934 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 1-benzopyrans -INCHIKEY: WZUVPPKBWHMQCE-UHFFFAOYSA-N -SMILES: OC1=CC=C2C(OCC3(O)CC4=CC(O)=C(O)C=C4C23)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -124.88 140 -136.87 1000 -160.87 360 -177.92999 120 -239.95 340 -265 170 - -NAME: alpha-TOCHOPHEROL -PRECURSORMZ: 429.4715548428622 -PRECURSORTYPE: M-H -FORMULA: C29H50O2 -Ontology: Tocopherols -INCHIKEY: GVJHHUAWPYXKBD-IEOSBIPESA-N -SMILES: OC=1C(=C(C=2OC(C)(CCC2C1C)CCCC(C)CCCC(C)CCCC(C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -187.96001 270 -188.97 1000 - -NAME: Vincamine -PRECURSORMZ: 353.0415939019651 -PRECURSORTYPE: M-H -FORMULA: C21H26N2O3 -Ontology: Eburnan-type alkaloids -INCHIKEY: RXPRRQLKFXBCSJ-GIVPXCGWSA-N -SMILES: O=C(OC)C1(O)N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: Vincamine -PRECURSORMZ: 353.0415939019651 -PRECURSORTYPE: M-H -FORMULA: C21H26N2O3 -Ontology: Eburnan-type alkaloids -INCHIKEY: RXPRRQLKFXBCSJ-GIVPXCGWSA-N -SMILES: O=C(OC)C1(O)N2C=3C=CC=CC3C4=C2C5N(CC4)CCCC5(CC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 0 - -NAME: SPECTINOMYCIN -PRECURSORMZ: 331.12914408365884 -PRECURSORTYPE: M-H -FORMULA: C14H24N2O7 -Ontology: 1,4-dioxanes -INCHIKEY: UNFWWIHTNXNPBV-WXKVUWSESA-N -SMILES: O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.97 680 - -NAME: SPECTINOMYCIN -PRECURSORMZ: 331.12914408365884 -PRECURSORTYPE: M-H -FORMULA: C14H24N2O7 -Ontology: 1,4-dioxanes -INCHIKEY: UNFWWIHTNXNPBV-WXKVUWSESA-N -SMILES: O=C1CC(OC2OC3C(O)C(NC)C(O)C(NC)C3OC12O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -160.97 680 - -NAME: Camptothecin -PRECURSORMZ: 346.98609323212594 -PRECURSORTYPE: M-H -FORMULA: C20H16N2O4 -Ontology: Camptothecins -INCHIKEY: VSJKWCGYPAHWDS-FQEVSTJZSA-N -SMILES: O=C1OCC=2C(=O)N3C(=CC2C1(O)CC)C=4N=C5C=CC=CC5=CC4C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -230.02 140 -259 1000 -287.98999 980 - -NAME: DAUNORUBICIN -PRECURSORMZ: 526.182373046875 -PRECURSORTYPE: M-H -FORMULA: C27H29NO10 -Ontology: Anthracyclines -INCHIKEY: STQGQHZAVUOBTE-VGBVRHCVSA-N -SMILES: O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -364.13 1000 - -NAME: DAUNORUBICIN -PRECURSORMZ: 526.182373046875 -PRECURSORTYPE: M-H -FORMULA: C27H29NO10 -Ontology: Anthracyclines -INCHIKEY: STQGQHZAVUOBTE-VGBVRHCVSA-N -SMILES: O=C1C=2C=CC=C(OC)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(C(=O)C)CC4OC5OC(C)C(O)C(N)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -293.01001 150 -319.07001 510 -333.07001 60 -336.10001 1000 -346.04001 470 - -NAME: Perseitol -PRECURSORMZ: 211.03878593444824 -PRECURSORTYPE: M-H -FORMULA: C7H16O7 -Ontology: Sugar alcohols -INCHIKEY: OXQKEKGBFMQTML-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -84.83 310 -88.81 1000 -178.88 340 - -NAME: Perseitol -PRECURSORMZ: 211.03878593444824 -PRECURSORTYPE: M-H -FORMULA: C7H16O7 -Ontology: Sugar alcohols -INCHIKEY: OXQKEKGBFMQTML-UHFFFAOYSA-N -SMILES: OCC(O)C(O)C(O)C(O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -84.81 90 -88.79 130 -100.81 1000 -118.8 650 -174.91 190 - -NAME: Xanthoxylin -PRECURSORMZ: 195.07743453979492 -PRECURSORTYPE: M-H -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: FBUBVLUPUDBFME-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006487; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -153.03999 1000 - -NAME: Xanthoxylin -PRECURSORMZ: 195.07743453979492 -PRECURSORTYPE: M-H -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: FBUBVLUPUDBFME-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006488; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -138.00999 230 -153.03999 1000 - -NAME: Orsellinic Acid -PRECURSORMZ: 167.1014825572138 -PRECURSORTYPE: M-H -FORMULA: C8H8O4 -Ontology: Hydroxybenzoic acid derivatives -INCHIKEY: AMKYESDOVDKZKV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=CC(O)=CC1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -123.06 1000 - -NAME: Phloracetophenone -PRECURSORMZ: 167.10576825823102 -PRECURSORTYPE: M-H -FORMULA: C8H8O4 -Ontology: Alkyl-phenylketones -INCHIKEY: XLEYFDVVXLMULC-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -123.07 1000 - -NAME: DANTHRON -PRECURSORMZ: 239.0592416299356 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -194.94 1000 -223.94 290 - -NAME: DANTHRON -PRECURSORMZ: 239.0592416299356 -PRECURSORTYPE: M-H -FORMULA: C14H8O4 -Ontology: Anthraquinones -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -194.94 1000 -223.94 290 - -NAME: Dihydrojasmonic Acid -PRECURSORMZ: 211.08706787654333 -PRECURSORTYPE: M-H -FORMULA: C12H20O3 -Ontology: Jasmonic acids -INCHIKEY: PQEYTAGBXNEUQL-UHFFFAOYSA-N -SMILES: O=C(O)CC1CCC(=O)C1CCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -151.00999 1000 - -NAME: Epicatechin Monogallate -PRECURSORMZ: 441.1469472249349 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -259.12 1000 -287.07999 700 - -NAME: Epicatechin Monogallate -PRECURSORMZ: 441.1469472249349 -PRECURSORTYPE: M-H -FORMULA: C22H18O10 -Ontology: Catechin gallates -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -192.99001 120 -289.03 1000 - -NAME: Deguelin(-) -PRECURSORMZ: 393.1808837890625 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: ORDAZKGHSNRHTD-UXHICEINSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -175.06 580 -176.03 620 -351.07999 330 -377.14001 1000 - -NAME: Deguelin(-) -PRECURSORMZ: 393.1808837890625 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: ORDAZKGHSNRHTD-UXHICEINSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -161 270 -175.06 70 -202.02 150 -307.06 160 -335.06 260 -362.09 70 -363.07999 1000 -375.12 70 - -NAME: Emodin -PRECURSORMZ: 269.0581930409307 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Hydroxyanthraquinones -INCHIKEY: RHMXXJGYXNZAPX-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -196.96001 1000 - -NAME: Emodin -PRECURSORMZ: 269.0581930409307 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Hydroxyanthraquinones -INCHIKEY: RHMXXJGYXNZAPX-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.94 1000 - -NAME: Salidroside -PRECURSORMZ: 299.0842976472816 -PRECURSORTYPE: M-H -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -88.78 510 -142.84 1000 - -NAME: Salidroside -PRECURSORMZ: 299.0842976472816 -PRECURSORTYPE: M-H -FORMULA: C14H20O7 -Ontology: O-glycosyl compounds -INCHIKEY: ILRCGYURZSFMEG-RKQHYHRCSA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(CO)C(O)C(O)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -88.78 510 -142.84 1000 - -NAME: Beta-Peltatin -PRECURSORMZ: 413.03398668443833 -PRECURSORTYPE: M-H -FORMULA: C22H22O8 -Ontology: Lignan lactones -INCHIKEY: HLBPOYVRLSXWJJ-PDSMFRHLSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.04999 90 -351.10999 60 -364.97 380 -369.10001 680 - -NAME: Beta-Peltatin -PRECURSORMZ: 413.03398668443833 -PRECURSORTYPE: M-H -FORMULA: C22H22O8 -Ontology: Lignan lactones -INCHIKEY: HLBPOYVRLSXWJJ-PDSMFRHLSA-N -SMILES: O=C1OCC2CC3=C(O)C=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -293.01999 50 -327.04999 440 -367.98999 1000 - -NAME: YOHIMBIC ACID HYDRATE -PRECURSORMZ: 339.21177164713544 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O4 -Ontology: Corynanthean-type alkaloids -INCHIKEY: UXXCUDYYOMDFPX-GPRFVYSASA-N -SMILES: O=C(O)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12.O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.97 470 -320.69 1000 - -NAME: YOHIMBIC ACID HYDRATE -PRECURSORMZ: 339.21177164713544 -PRECURSORTYPE: M-H -FORMULA: C20H26N2O4 -Ontology: Corynanthean-type alkaloids -INCHIKEY: UXXCUDYYOMDFPX-GPRFVYSASA-N -SMILES: O=C(O)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12.O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -168.92999 80 -277.20001 1000 -321.20001 810 - -NAME: Chaulmoogric Acid -PRECURSORMZ: 279.19180069682756 -PRECURSORTYPE: M-H -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: XMVQWNRDPAAMJB-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -217.09 80 - -NAME: Chaulmoogric Acid -PRECURSORMZ: 279.19180069682756 -PRECURSORTYPE: M-H -FORMULA: C18H32O2 -Ontology: Long-chain fatty acids -INCHIKEY: XMVQWNRDPAAMJB-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC1C=CCC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -197.05 240 -235.14 470 - -NAME: 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone -PRECURSORMZ: 437.2100022838962 -PRECURSORTYPE: M-H -FORMULA: C26H30O6 -Ontology: 8-prenylated xanthones -INCHIKEY: FCIKYGUVHWZSJV-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC=3C=C(OC)C(OC)=C(C13)CC=C(C)C)C=C(OC)C(=C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -357.10999 160 -393.17001 70 - -NAME: 1-Hydroxy-3,6,7-Trimethoxy-2,8-Diprenylxanthone -PRECURSORMZ: 437.2100022838962 -PRECURSORTYPE: M-H -FORMULA: C26H30O6 -Ontology: 8-prenylated xanthones -INCHIKEY: FCIKYGUVHWZSJV-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC=3C=C(OC)C(OC)=C(C13)CC=C(C)C)C=C(OC)C(=C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -319.12 490 -321.10999 390 -349.04001 120 -379.19 880 -379.22 240 -393.23001 70 - -NAME: COUMARIN -PRECURSORMZ: 145.1247475678066 -PRECURSORTYPE: M-H -FORMULA: C9H6O2 -Ontology: Coumarins and derivatives -INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N -SMILES: O=C1OC=2C=CC=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -87 60 - -NAME: COUMARIN -PRECURSORMZ: 145.1247475678066 -PRECURSORTYPE: M-H -FORMULA: C9H6O2 -Ontology: Coumarins and derivatives -INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N -SMILES: O=C1OC=2C=CC=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -87 60 - -NAME: SINAPIC ACID METHYL ETHER -PRECURSORMZ: 237.04083328247071 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -130.87 1000 -177.88 120 - -NAME: SINAPIC ACID METHYL ETHER -PRECURSORMZ: 237.04083328247071 -PRECURSORTYPE: M-H -FORMULA: C12H14O5 -Ontology: Coumaric acids and derivatives -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -130.87 1000 -177.87 540 - -NAME: Methylxanthoxylin -PRECURSORMZ: 248.96833870627663 -PRECURSORTYPE: M-H -FORMULA: C11H14O4 -Ontology: Alkyl-phenylketones -INCHIKEY: AAOFJKLTRKOQTQ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(OC)=CC1OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -170.89 1000 - -NAME: Methylxanthoxylin -PRECURSORMZ: 248.96833870627663 -PRECURSORTYPE: M-H -FORMULA: C11H14O4 -Ontology: Alkyl-phenylketones -INCHIKEY: AAOFJKLTRKOQTQ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(OC)=CC1OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -168.89 1000 - -NAME: 3,4-Dimethoxycinnamic Acid -PRECURSORMZ: 207.14092897114 -PRECURSORTYPE: M-H -FORMULA: C11H12O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: HJBWJAPEBGSQPR-GQCTYLIASA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -115.08 1000 -161.44 140 - -NAME: 3,4-Dimethoxycinnamic Acid -PRECURSORMZ: 207.14092897114 -PRECURSORTYPE: M-H -FORMULA: C11H12O4 -Ontology: Coumaric acids and derivatives -INCHIKEY: HJBWJAPEBGSQPR-GQCTYLIASA-N -SMILES: O=C(O)C=CC1=CC=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -115.08 1000 -161.44 140 - -NAME: Pomiferin -PRECURSORMZ: 419.25018615722655 -PRECURSORTYPE: M-H -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006593; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -238.99001 100 -253.02 80 -265.06 80 -281.07001 140 -289.03 50 -303.07999 70 -305.04999 240 -309.07001 280 -317.07999 420 -332.10001 270 -345.10001 100 -347.10999 260 -359.10001 100 -361.10999 390 -375.13 1000 -386.07999 60 -389.12 130 - -NAME: Pomiferin -PRECURSORMZ: 419.25018615722655 -PRECURSORTYPE: M-H -FORMULA: C25H24O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006594; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -185.97 60 -226.98 80 -238.99001 60 -241.05 460 -248.95 70 -267.01001 630 -281.07001 100 -295.06 120 -306.06 100 -309.07001 180 -317.07999 250 -320.09 100 -331.14001 100 -332.10001 160 -335.06 170 -345.95999 90 -349.07999 150 -361.10999 270 -362.14999 80 -364.07999 1000 -375.13 590 -389.07001 100 -389.12 80 - -NAME: Hymecromone Methyl Ether -PRECURSORMZ: 189.06064762629515 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O3 -Ontology: Coumarins and derivatives -INCHIKEY: UDFPKNSWSYBIHO-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 147.2078103 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -95.11 230 -111.08 70 -125.03 580 - -NAME: Hymecromone Methyl Ether -PRECURSORMZ: 189.06064762629515 -PRECURSORTYPE: [M-H]- -FORMULA: C11H10O3 -Ontology: Coumarins and derivatives -INCHIKEY: UDFPKNSWSYBIHO-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 147.2078103 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -95.11 230 -111.08 70 -125.03 580 - -NAME: Hydroxyprogesterone -PRECURSORMZ: 329.2572794596354 -PRECURSORTYPE: M-H -FORMULA: C21H30O3 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: DBPWSSGDRRHUNT-UHFFFAOYSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.16 1000 - -NAME: Hydroxyprogesterone -PRECURSORMZ: 329.2572794596354 -PRECURSORTYPE: M-H -FORMULA: C21H30O3 -Ontology: Gluco/mineralocorticoids, progestogins and derivatives -INCHIKEY: DBPWSSGDRRHUNT-UHFFFAOYSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)C)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.54001 1000 - -NAME: RESERPINE -PRECURSORMZ: 607.4501376681858 -PRECURSORTYPE: M-H -FORMULA: C33H40N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -577.33002 790 - -NAME: RESERPINE -PRECURSORMZ: 607.4501376681858 -PRECURSORTYPE: M-H -FORMULA: C33H40N2O9 -Ontology: Yohimbine alkaloids -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -577.28998 90 -592.31 1000 - -NAME: Arbutin -PRECURSORMZ: 271.1148488435814 -PRECURSORTYPE: M-H -FORMULA: C12H16O7 -Ontology: Phenolic glycosides -INCHIKEY: BJRNKVDFDLYUGJ-RMPHRYRLSA-N -SMILES: OC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -156.99001 50 -181.17 240 -187.06 60 -209.02 1000 - -NAME: Picrotin -PRECURSORMZ: 309.10239664713544 -PRECURSORTYPE: M-H -FORMULA: C15H18O7 -Ontology: Furopyrans -INCHIKEY: RYEFFICCPKWYML-QCGISDTRSA-N -SMILES: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -110.92 690 -162.97 580 -178.98 1000 -232.99001 200 - -NAME: Picrotin -PRECURSORMZ: 309.10239664713544 -PRECURSORTYPE: M-H -FORMULA: C15H18O7 -Ontology: Furopyrans -INCHIKEY: RYEFFICCPKWYML-QCGISDTRSA-N -SMILES: O=C1OC2C3OC(=O)C45OC5CC(O)(C1C2C(O)(C)C)C34C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -108.92 200 -124.93 350 -136.91 1000 -160.91 130 -162.97 220 -175.03 630 -178.98 370 -188.98 310 -206.98 300 -236.98 320 - -NAME: Everninic Acid -PRECURSORMZ: 181.10001554943267 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: QUCZMUVAQHIOID-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -137.10001 1000 - -NAME: Resveratrol -PRECURSORMZ: 227.1533563548121 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -141.13 130 -157.03999 1000 -181.16 90 - -NAME: Resveratrol -PRECURSORMZ: 227.1533563548121 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Stilbenes -INCHIKEY: LUKBXSAWLPMMSZ-OWOJBTEDSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C(O)C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006622; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -141.13 130 -143.03 750 -181.16 90 - -NAME: Ferulic Acid -PRECURSORMZ: 192.99962317425272 -PRECURSORTYPE: M-H -FORMULA: C10H10O4 -Ontology: Hydroxycinnamic acids -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -133.87 1000 - -NAME: Iretol -PRECURSORMZ: 155.0820039295015 -PRECURSORTYPE: M-H -FORMULA: C7H8O4 -Ontology: Methoxyphenols -INCHIKEY: ASTPOGDWGNJVEW-UHFFFAOYSA-N -SMILES: OC=1C=C(O)C(OC)=C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -95.12 300 - -NAME: Iretol -PRECURSORMZ: 155.0820039295015 -PRECURSORTYPE: M-H -FORMULA: C7H8O4 -Ontology: Methoxyphenols -INCHIKEY: ASTPOGDWGNJVEW-UHFFFAOYSA-N -SMILES: OC=1C=C(O)C(OC)=C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -97.01 720 -126.99 790 - -NAME: 2,3,4'-Trihydroxy-4-Methoxybenzophenone -PRECURSORMZ: 259.1051025390625 -PRECURSORTYPE: M-H -FORMULA: C14H12O5 -Ontology: Benzophenones -INCHIKEY: YYQLEVUVEAKBKB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -124.09 80 -139.10001 1000 - -NAME: 2,3,4'-Trihydroxy-4-Methoxybenzophenone -PRECURSORMZ: 259.1051025390625 -PRECURSORTYPE: M-H -FORMULA: C14H12O5 -Ontology: Benzophenones -INCHIKEY: YYQLEVUVEAKBKB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -93.11 320 -124.01 280 -139.10001 1000 -150.03999 320 -241.05 410 - -NAME: Prenyletin -PRECURSORMZ: 245.0217089653015 -PRECURSORTYPE: M-H -FORMULA: C14H14O4 -Ontology: Hydroxycoumarins -INCHIKEY: AWEFUQDNSBBNCR-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OCC=C(C)C)C(O)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -147.84 1000 - -NAME: KUHLMANNIN -PRECURSORMZ: 297.04341796875 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: Neoflavones -INCHIKEY: ABUBCBFUQXIEAU-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(OC)C(O)=CC2C(=C1)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -174.74001 900 -202.88 140 -281.07001 220 - -NAME: KUHLMANNIN -PRECURSORMZ: 297.04341796875 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: Neoflavones -INCHIKEY: ABUBCBFUQXIEAU-UHFFFAOYSA-N -SMILES: O=C1OC=2C(OC)=C(OC)C(O)=CC2C(=C1)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -172.92999 140 -182.86 1000 -195.00999 690 -202.88 80 -232.99001 210 -266.94 210 - -NAME: Mundulone -PRECURSORMZ: 433.22297241210936 -PRECURSORTYPE: M-H -FORMULA: C26H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: KJTDZAHLWHEULN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -375.12 480 -389.14999 280 -401.14999 330 -415.17001 1000 - -NAME: Mundulone -PRECURSORMZ: 433.22297241210936 -PRECURSORTYPE: M-H -FORMULA: C26H26O6 -Ontology: 6-prenylated isoflavanones -INCHIKEY: KJTDZAHLWHEULN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C3OC(C)(C)C(O)CC3=CC21)C=4C=CC=5OC(C=CC5C4OC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -199.14 160 -333.26001 50 -345.14999 200 -359.09 980 -363.12 280 -375.12 330 -390.14999 220 -400.22 130 -403.13 1000 -415.17001 680 - -NAME: Avocadyne Acetate -PRECURSORMZ: 325.1753651012074 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239 80 - -NAME: Avocadyne Acetate -PRECURSORMZ: 325.1753651012074 -PRECURSORTYPE: M-H -FORMULA: C19H34O4 -Ontology: Long-chain fatty alcohols -INCHIKEY: JAKAZHIACKJNNB-UHFFFAOYSA-N -SMILES: O=C(OCC(O)CC(O)CCCCCCCCCCCC#C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239 80 - -NAME: beta-TOXICAROL -PRECURSORMZ: 409.236347545277 -PRECURSORTYPE: M-H -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: MTTUVGLGBORPBI-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC3COC4=CC(OC)=C(OC)C=C4C13)C=C5OC(C=CC5=C2O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -394.13 1000 - -NAME: beta-TOXICAROL -PRECURSORMZ: 409.236347545277 -PRECURSORTYPE: M-H -FORMULA: C23H22O7 -Ontology: Rotenones -INCHIKEY: MTTUVGLGBORPBI-UHFFFAOYSA-N -SMILES: O=C1C2=C(OC3COC4=CC(OC)=C(OC)C=C4C13)C=C5OC(C=CC5=C2O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -333.04999 130 -335.07999 140 -350.12 90 -361.06 180 -365.10999 80 -379.10001 720 -394.13 1000 - -NAME: Deoxysappanone B 7,4'-Dimethyl Ether -PRECURSORMZ: 313.19627380371094 -PRECURSORTYPE: M-H -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: NGCXNVIQHUCZIT-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -280.06 1000 - -NAME: Deoxysappanone B 7,4'-Dimethyl Ether -PRECURSORMZ: 313.19627380371094 -PRECURSORTYPE: M-H -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: NGCXNVIQHUCZIT-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -221.13 70 -237.03 180 -252.05 90 -264.06 80 -295.07001 1000 - -NAME: Cearoin -PRECURSORMZ: 242.98119233783922 -PRECURSORTYPE: M-H -FORMULA: C14H12O4 -Ontology: Benzophenones -INCHIKEY: NFJVELXCUBWAFL-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -170.88 170 -214.92 1000 - -NAME: Cearoin -PRECURSORMZ: 242.98119233783922 -PRECURSORTYPE: M-H -FORMULA: C14H12O4 -Ontology: Benzophenones -INCHIKEY: NFJVELXCUBWAFL-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C=2C=C(O)C(OC)=CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -154.85001 120 -199.89999 1000 -214.92 690 - -NAME: Haematommic Acid, Ethyl Ester -PRECURSORMZ: 223.00420475006104 -PRECURSORTYPE: M-H -FORMULA: C11H12O5 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: HUXJGSHUVDWZAM-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C(C(=O)OCC)=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.88 1000 - -NAME: Haematommic Acid, Ethyl Ester -PRECURSORMZ: 223.00420475006104 -PRECURSORTYPE: M-H -FORMULA: C11H12O5 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: HUXJGSHUVDWZAM-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C=C(C(C(=O)OCC)=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -132.83 260 -176.86 1000 - -NAME: Scopoletin -PRECURSORMZ: 191.09162292480468 -PRECURSORTYPE: M-H -FORMULA: C10H8O4 -Ontology: 7-hydroxycoumarins -INCHIKEY: RODXRVNMMDRFIK-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C(OC)=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148 1000 - -NAME: Umbelliferone -PRECURSORMZ: 161.09581537116063 -PRECURSORTYPE: M-H -FORMULA: C9H6O3 -Ontology: 7-hydroxycoumarins -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -133.02 1000 - -NAME: Gossypin -PRECURSORMZ: 479.1350555419922 -PRECURSORTYPE: M-H -FORMULA: C21H20O13 -Ontology: Flavonoid-8-O-glycosides -INCHIKEY: SJRXVLUZMMDCNG-KKPQBLLMSA-N -SMILES: O=C1C(O)=C(OC=2C(OC3OC(CO)C(O)C(O)C3O)=C(O)C=C(O)C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -166.98 100 -227 120 -243 270 -255.02 220 -299.01001 1000 - -NAME: Mangiferin -PRECURSORMZ: 421.1504760742188 -PRECURSORTYPE: M-H -FORMULA: C19H18O11 -Ontology: Xanthones -INCHIKEY: AEDDIBAIWPIIBD-ZJKJAXBQSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006688; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -257.97 150 -258.98999 300 -301.03 1000 -331.06 850 - -NAME: Alpha-Mangostin -PRECURSORMZ: 409.2468795776367 -PRECURSORTYPE: M-H -FORMULA: C24H26O6 -Ontology: 8-prenylated xanthones -INCHIKEY: GNRIZKKCNOBBMO-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -339.13 650 -377.19 1000 - -NAME: Alpha-Mangostin -PRECURSORMZ: 409.2468795776367 -PRECURSORTYPE: M-H -FORMULA: C24H26O6 -Ontology: 8-prenylated xanthones -INCHIKEY: GNRIZKKCNOBBMO-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -270.01001 100 -294.98001 450 -307 930 -311.06 980 -331.07001 280 -332.06 170 -339.07999 470 -339.13 650 -365.07001 110 -375.09 270 -377.19 1000 - -NAME: Diosmin -PRECURSORMZ: 607.2051520096628 -PRECURSORTYPE: M-H -FORMULA: C28H32O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.95001 1000 - -NAME: 2',5'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.16735076904297 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: FUQGIYDZGLORRC-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC(O)=CC=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -108.11 50 -161.02 1000 -236.03999 190 -253.07001 220 - -NAME: 2',5'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.16735076904297 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: FUQGIYDZGLORRC-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC(O)=CC=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.00999 160 -210.05 100 -226.03 130 -254.03 1000 - -NAME: 2',4'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0899446927584 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: ADRQFDIWPRFKSP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006707; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.88 210 -227 1000 - -NAME: 2',4'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0899446927584 -PRECURSORTYPE: M-H -FORMULA: C16H14O4 -Ontology: 2'-Hydroxychalcones -INCHIKEY: ADRQFDIWPRFKSP-RUDMXATFSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006708; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.84 200 -147.84 450 -227 140 -254.02 1000 - -NAME: 2',4-Dihydroxy-3,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1695200602214 -PRECURSORTYPE: M-H -FORMULA: C18H18O6 -Ontology: 2'-Hydroxychalcones -INCHIKEY: BXXKRESPUSMTEI-FNORWQNLSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -248.91 780 - -NAME: 2',4-Dihydroxy-3,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1695200602214 -PRECURSORTYPE: M-H -FORMULA: C18H18O6 -Ontology: 2'-Hydroxychalcones -INCHIKEY: BXXKRESPUSMTEI-FNORWQNLSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.03999 1000 -283.03 120 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.09439086914062 -PRECURSORTYPE: M-H -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.9 1000 -192.97 210 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.09439086914062 -PRECURSORTYPE: M-H -FORMULA: C15H12O3 -Ontology: 2'-Hydroxychalcones -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -134.89999 310 -194.99001 140 -196.97 1000 - -NAME: Resveratrol 4'-Methyl Ether -PRECURSORMZ: 241.14949205186633 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: IHVRWFJGOIWMGC-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -195.10001 420 -223.06 730 - -NAME: Resveratrol 4'-Methyl Ether -PRECURSORMZ: 241.14949205186633 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Stilbenes -INCHIKEY: IHVRWFJGOIWMGC-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC=C(OC)C=C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006722; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -181.05 180 -197.03 70 -211.98 90 -225.02 1000 -239.99001 120 - -NAME: 8-Hydroxycarapinic Acid -PRECURSORMZ: 469.2239023844401 -PRECURSORTYPE: M-H -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: UKTUQKGXNWDYAI-JBRIXVCHSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4(O)CC5C(=O)C(C)(C)C(CC(=O)O)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -244.96001 240 -258.98999 240 -301.01001 1000 -407.14999 60 - -NAME: 2',4'-Dihydroxychalcone 4'-Glucoside -PRECURSORMZ: 401.15920113228464 -PRECURSORTYPE: M-H -FORMULA: C21H22O8 -Ontology: Flavonoid O-glycosides -INCHIKEY: SYDNPHFWTKACIZ-QXUFBKIYSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239.03999 1000 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.0336337619358 -PRECURSORTYPE: M-H -FORMULA: C38H46O9 -Ontology: Pyranoxanthones -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -327.07999 180 -387.16 120 -427.14001 260 -445.13 920 -473.17999 120 -539.26001 470 -539.31 1000 - -NAME: Carapin -PRECURSORMZ: 467.1328531901042 -PRECURSORTYPE: M-H -FORMULA: C27H32O7 -Ontology: -INCHIKEY: SWTDXMBCOHIACK-HJFYQMTDSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4CC5C(=O)C(C)(C)C(CC(=O)OC)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.13 60 -369.14999 80 -393.10001 1000 -423.19 160 - -NAME: Carapin -PRECURSORMZ: 467.1328531901042 -PRECURSORTYPE: M-H -FORMULA: C27H32O7 -Ontology: -INCHIKEY: SWTDXMBCOHIACK-HJFYQMTDSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C(=C1)C4CC5C(=O)C(C)(C)C(CC(=O)OC)C(C5=O)(C)C4CC3)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -183 150 -225.06 420 -327.13 320 -369.14999 420 -379.16 150 -423.19 860 - -NAME: Dihydrogedunic Acid, Methyl Ester -PRECURSORMZ: 475.22982387855404 -PRECURSORTYPE: M-H -FORMULA: C26H36O8 -Ontology: -INCHIKEY: CDTMPWYDQKWYFT-IASWOTTCSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C(=O)OC)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -389.25 70 -403.19 140 - -NAME: Dihydrogedunic Acid, Methyl Ester -PRECURSORMZ: 475.22982387855404 -PRECURSORTYPE: M-H -FORMULA: C26H36O8 -Ontology: -INCHIKEY: CDTMPWYDQKWYFT-IASWOTTCSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C(=O)OC)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -389.25 70 -403.19 140 - -NAME: Deacetoxy(7)-7-Oxokhivorinic Acid -PRECURSORMZ: 519.2568664550781 -PRECURSORTYPE: M-H -FORMULA: C27H36O10 -Ontology: Naphthopyrans -INCHIKEY: WROKSYFOSDWFHL-UQVLWQGYSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -319.17999 120 -335.17001 110 -363.19 1000 -373.17001 610 -415.17999 370 -429.20001 780 -447.22 240 -461.17999 120 - -NAME: Deacetoxy(7)-7-Oxokhivorinic Acid -PRECURSORMZ: 519.2568664550781 -PRECURSORTYPE: M-H -FORMULA: C27H36O10 -Ontology: Naphthopyrans -INCHIKEY: WROKSYFOSDWFHL-UQVLWQGYSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(=O)C3(C)C2CCC4(C)C(OC(=O)C5OC534)C(=O)O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -329.07999 130 -333.17999 60 -345.14999 250 -355.17999 50 -363.19 1000 -373.17001 610 -389.23001 500 -405.17999 100 -417.17001 350 -429.20001 780 -447.22 240 -461.17999 120 - -NAME: 3-Oxoursan (28-13)Olide -PRECURSORMZ: 450.89930406507557 -PRECURSORTYPE: M-H -FORMULA: C30H44O3 -Ontology: Triterpenoids -INCHIKEY: SHDSXTLKCOGMKJ-ONDCXVNZSA-N -SMILES: O=C1OC23C=CC4C5(C)CCC(=O)C(C)(C)C5CCC4(C)C3(C)CCC16CCC(C)C(C)C26 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -232.95 360 - -NAME: 2,3,4-TRIHYDROXY-4'-ETHOXYBENZOPHENONE -PRECURSORMZ: 273.1272958608774 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Benzophenones -INCHIKEY: VYIBOCHDJVESIU-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(OCC)C=C1)C2=CC=C(O)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -229.03999 1000 - -NAME: 2,3,4-TRIHYDROXY-4'-ETHOXYBENZOPHENONE -PRECURSORMZ: 273.1272958608774 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Benzophenones -INCHIKEY: VYIBOCHDJVESIU-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(OCC)C=C1)C2=CC=C(O)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -149.87 1000 - -NAME: Irigenin, 7-Benzyl Ether -PRECURSORMZ: 449.2225428989955 -PRECURSORTYPE: M-H -FORMULA: C25H22O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: WSKWDXWDFFVUKX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -329.04999 270 -357.13 260 -434.04999 1000 - -NAME: Irigenin, 7-Benzyl Ether -PRECURSORMZ: 449.2225428989955 -PRECURSORTYPE: M-H -FORMULA: C25H22O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: WSKWDXWDFFVUKX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OCC=3C=CC=CC3)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -300.03 180 -313.07001 130 -315.14001 50 -328.01999 960 -329.04999 110 -342.04999 150 -343.04999 1000 -357.13 100 -434.04999 400 - -NAME: ROTENONE -PRECURSORMZ: 393.2270061786358 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -363.10999 1000 -377.20001 110 - -NAME: ROTENONE -PRECURSORMZ: 393.2270061786358 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N -SMILES: O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -175.03999 50 -207.06 70 -335.23999 60 -362.01001 60 -363.10001 540 -378.12 1000 - -NAME: Androsta-1,4-Dien-3,17-Dione -PRECURSORMZ: 283.23282145182293 -PRECURSORTYPE: M-H -FORMULA: C19H24O2 -Ontology: Androgens and derivatives -INCHIKEY: LUJVUUWNAPIQQI-WFZCBACDSA-N -SMILES: O=C1C=CC2(C(=C1)CCC3C2CCC4(C(=O)CCC34)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006791; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.09 1000 - -NAME: Androsta-1,4-Dien-3,17-Dione -PRECURSORMZ: 283.23282145182293 -PRECURSORTYPE: M-H -FORMULA: C19H24O2 -Ontology: Androgens and derivatives -INCHIKEY: LUJVUUWNAPIQQI-WFZCBACDSA-N -SMILES: O=C1C=CC2(C(=C1)CCC3C2CCC4(C(=O)CCC34)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.09 1000 - -NAME: 2,3-Dihydroxy-4-Methoxy-4'-Ethoxybenzophenone -PRECURSORMZ: 287.1539703369141 -PRECURSORTYPE: M-H -FORMULA: C16H16O5 -Ontology: Benzophenones -INCHIKEY: NTAHJPYHXKMYBL-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(OCC)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -171 230 -171.02 410 -242.05 1000 - -NAME: Tetrahydrogambogic Acid -PRECURSORMZ: 631.3720397949219 -PRECURSORTYPE: M-H -FORMULA: C38H48O8 -Ontology: Pyranoxanthones -INCHIKEY: CXFIQFGADOTDPF-XKZIYDEJSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -511.28 210 -569.28998 60 -587.25 1000 - -NAME: Tetrahydrogambogic Acid -PRECURSORMZ: 631.3720397949219 -PRECURSORTYPE: M-H -FORMULA: C38H48O8 -Ontology: Pyranoxanthones -INCHIKEY: CXFIQFGADOTDPF-XKZIYDEJSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -327.07001 220 -351.13 60 -363.13 110 -377.09 70 -405.14999 100 -443.25 80 -465.14999 50 -473.20001 830 -501.22 110 -501.31 70 -511.28 1000 -555.15002 120 -569.27002 240 -569.28998 260 - -NAME: Lactobionic Acid -PRECURSORMZ: 357.1447877883911 -PRECURSORTYPE: M-H -FORMULA: C12H22O12 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: JYTUSYBCFIZPBE-AMTLMPIISA-N -SMILES: O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006811; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -113.03 1000 -125.02 110 -148.94 150 - -NAME: Lactobionic Acid -PRECURSORMZ: 357.1447877883911 -PRECURSORTYPE: M-H -FORMULA: C12H22O12 -Ontology: Fatty acyl glycosides of mono- and disaccharides -INCHIKEY: JYTUSYBCFIZPBE-AMTLMPIISA-N -SMILES: O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -113.03 430 -148.94 60 -158.98 1000 - -NAME: CHRYSOPHANOL -PRECURSORMZ: 253.06911558263442 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Anthraquinones -INCHIKEY: LQGUBLBATBMXHT-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.96001 1000 - -NAME: CHRYSOPHANOL -PRECURSORMZ: 253.06911558263442 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Anthraquinones -INCHIKEY: LQGUBLBATBMXHT-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.96001 1000 - -NAME: PODOFILOX -PRECURSORMZ: 413.11448451450894 -PRECURSORTYPE: M-H -FORMULA: C22H22O8 -Ontology: Podophyllotoxins -INCHIKEY: YJGVMLPVUAXIQN-XVVDYKMHSA-N -SMILES: O=C1OCC2C(O)C3=CC=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -324.13 130 -339.10999 380 -365 700 -369.17999 350 - -NAME: PODOFILOX -PRECURSORMZ: 413.11448451450894 -PRECURSORTYPE: M-H -FORMULA: C22H22O8 -Ontology: Podophyllotoxins -INCHIKEY: YJGVMLPVUAXIQN-XVVDYKMHSA-N -SMILES: O=C1OCC2C(O)C3=CC=4OCOC4C=C3C(C5=CC(OC)=C(OC)C(OC)=C5)C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -324.13 100 -338.10999 120 -339.10999 290 -367.16 60 -368.07999 1000 - -NAME: Physcion -PRECURSORMZ: 283.10953171188766 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Anthraquinones -INCHIKEY: FFWOKTFYGVYKIR-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -261.82999 80 - -NAME: Smilagenin Acetate -PRECURSORMZ: 456.8601801945613 -PRECURSORTYPE: M-H -FORMULA: C29H46O4 -Ontology: -INCHIKEY: LVRAKYNQYKVPIK-OZPQTLBISA-N -SMILES: O=C(OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(OCC(C)CC6)C(C)C54)C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -336.89999 780 - -NAME: GAMBOGIC ACID -PRECURSORMZ: 627.3083208869485 -PRECURSORTYPE: M-H -FORMULA: C38H44O8 -Ontology: Pyranoxanthones -INCHIKEY: GEZHEQNLKAOMCA-RRZNCOCZSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006831; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -565.46997 190 - -NAME: GAMBOGIC ACID -PRECURSORMZ: 627.3083208869485 -PRECURSORTYPE: M-H -FORMULA: C38H44O8 -Ontology: Pyranoxanthones -INCHIKEY: GEZHEQNLKAOMCA-RRZNCOCZSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -337.03 920 -349.07999 880 -353.20999 160 -365.23999 100 -377.16 420 -391.06 120 -417.34 170 -446.23001 150 -459.23001 290 -484.42999 110 -499.31 370 -516.29999 140 -539.39001 1000 -567.62 100 - -NAME: Agaric Acid -PRECURSORMZ: 415.339604695638 -PRECURSORTYPE: M-H -FORMULA: C22H40O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HZLCGUXUOFWCCN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -311.29999 1000 - -NAME: Agaric Acid -PRECURSORMZ: 415.339604695638 -PRECURSORTYPE: M-H -FORMULA: C22H40O7 -Ontology: Tricarboxylic acids and derivatives -INCHIKEY: HZLCGUXUOFWCCN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -281.31 1000 -311.29999 540 - -NAME: 3-Methoxycatechol -PRECURSORMZ: 139.1221624923079 -PRECURSORTYPE: M-H -FORMULA: C7H8O3 -Ontology: Methoxyphenols -INCHIKEY: LPYUENQFPVNPHY-UHFFFAOYSA-N -SMILES: OC1=CC=CC(OC)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006839; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -111.03 1000 - -NAME: 3-Methoxycatechol -PRECURSORMZ: 139.1221624923079 -PRECURSORTYPE: M-H -FORMULA: C7H8O3 -Ontology: Methoxyphenols -INCHIKEY: LPYUENQFPVNPHY-UHFFFAOYSA-N -SMILES: OC1=CC=CC(OC)=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -111.03 1000 - -NAME: Deoxyadenosine -PRECURSORMZ: 250.16889329390094 -PRECURSORTYPE: M-H -FORMULA: C10H13N5O3 -Ontology: Purine 2'-deoxyribonucleosides -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -205.14999 130 - -NAME: Carminic Acid -PRECURSORMZ: 491.162353515625 -PRECURSORTYPE: M-H -FORMULA: C22H20O13 -Ontology: Anthracenecarboxylic acids -INCHIKEY: DGQLVPJVXFOQEV-NGOCYOHBSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006849; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -429.19 1000 - -NAME: Carminic Acid -PRECURSORMZ: 491.162353515625 -PRECURSORTYPE: M-H -FORMULA: C22H20O13 -Ontology: Anthracenecarboxylic acids -INCHIKEY: DGQLVPJVXFOQEV-NGOCYOHBSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006850; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -299.07001 340 -321.01001 80 -327.16 270 -356.98999 1000 -387.01001 60 -429.04001 260 -429.19 150 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 180.97469520568848 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -164.89999 1000 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 180.97469520568848 -PRECURSORTYPE: M-H -FORMULA: C9H10O4 -Ontology: Alkyl-phenylketones -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -164.89999 1000 - -NAME: Antiarol -PRECURSORMZ: 183.06078438136888 -PRECURSORTYPE: M-H -FORMULA: C9H12O4 -Ontology: Methoxyphenols -INCHIKEY: VTCDZPUMZAZMSB-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C(OC)=C(OC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006859; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -153.05 730 - -NAME: Antiarol -PRECURSORMZ: 183.06078438136888 -PRECURSORTYPE: M-H -FORMULA: C9H12O4 -Ontology: Methoxyphenols -INCHIKEY: VTCDZPUMZAZMSB-UHFFFAOYSA-N -SMILES: OC=1C=C(OC)C(OC)=C(OC)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006860; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -152.99001 1000 - -NAME: AZELAIC ACID -PRECURSORMZ: 187.03182830810547 -PRECURSORTYPE: M-H -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.38 1000 - -NAME: AZELAIC ACID -PRECURSORMZ: 187.03182830810547 -PRECURSORTYPE: M-H -FORMULA: C9H16O4 -Ontology: Medium-chain fatty acids -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -124.38 1000 - -NAME: Silibinin -PRECURSORMZ: 481.1728057861328 -PRECURSORTYPE: M-H -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -174.88 130 -178.88 390 -238.94 180 -272.98001 250 -299 130 -337.01999 110 -419.07999 430 -433.09 1000 -451.07999 540 - -NAME: Silibinin -PRECURSORMZ: 481.1728057861328 -PRECURSORTYPE: M-H -FORMULA: C25H22O10 -Ontology: Flavonolignans -INCHIKEY: SEBFKMXJBCUCAI-HKTJVKLFSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C4OC(CO)C(OC4=C3)C5=CC=C(O)C(OC)=C5)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -256.89001 80 -300.95999 1000 -437.07999 230 -451.07999 70 - -NAME: Tubocurarine Chloride -PRECURSORMZ: 643.0569261823382 -PRECURSORTYPE: M-H -FORMULA: C37H41ClN2O6 -Ontology: Diarylethers -INCHIKEY: MHXYWXHKLBMJKL-MKSHZDIXSA-N -SMILES: Cl.[O-]C1=C(OC)C=C2C3=C1OC4=CC=C(C=C4)CC5C6=CC(OC7=CC(=CC=C7O)CC3[N+](C)(C)CC2)=C(OC)C=C6CCN5C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -516.21002 60 -534.14001 910 -577.25 70 -592.21002 1000 - -NAME: Betulinic Acid -PRECURSORMZ: 455.4864829945787 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: QGJZLNKBHJESQX-FZFNOLFKSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.47 60 -411.42001 1000 - -NAME: Betulinic Acid -PRECURSORMZ: 455.4864829945787 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: QGJZLNKBHJESQX-FZFNOLFKSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.47 60 -411.42001 1000 - -NAME: Epigallocatechin-3-Monogallate -PRECURSORMZ: 457.14400482177734 -PRECURSORTYPE: M-H -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -168.99001 1000 -287.04001 110 -305.04999 370 - -NAME: Epigallocatechin-3-Monogallate -PRECURSORMZ: 457.14400482177734 -PRECURSORTYPE: M-H -FORMULA: C22H18O11 -Ontology: Catechin gallates -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -165.08 120 -261.14001 180 -275.01999 260 -287.04001 1000 - -NAME: Xanthyletin -PRECURSORMZ: 227.11634826660156 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Linear pyranocoumarins -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -211.00999 1000 - -NAME: Xanthyletin -PRECURSORMZ: 227.11634826660156 -PRECURSORTYPE: M-H -FORMULA: C14H12O3 -Ontology: Linear pyranocoumarins -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -199.03999 1000 - -NAME: Koparin -PRECURSORMZ: 299.13043212890625 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -284.13 1000 - -NAME: Koparin -PRECURSORMZ: 299.13043212890625 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -200.27 90 -212.27 90 -214.17999 520 -227.11 100 -228.11 80 -239.10001 70 -240.08 280 -255.00999 170 -284.13 1000 - -NAME: IRIGENIN -PRECURSORMZ: 359.1236267089844 -PRECURSORTYPE: M-H -FORMULA: C18H16O8 -Ontology: 3'-hydroxy,4'-methoxyisoflavonoids -INCHIKEY: TUGWPJJTQNLKCL-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -242.09 70 -258.04999 140 -269.98999 60 -285.98001 340 -298.19 90 -301.16 230 -311.13 60 -314 440 -326.35001 80 -329.06 1000 - -NAME: DEHYDROCHOLIC ACID -PRECURSORMZ: 401.34387546115454 -PRECURSORTYPE: M-H -FORMULA: C24H34O5 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: OHXPGWPVLFPUSM-KLRNGDHRSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -287.28 150 -291.25 1000 - -NAME: DEHYDROCHOLIC ACID -PRECURSORMZ: 401.34387546115454 -PRECURSORTYPE: M-H -FORMULA: C24H34O5 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: OHXPGWPVLFPUSM-KLRNGDHRSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -215.12 330 -231.10001 140 -249.14 300 -269.19 1000 -271.17001 600 -330.70999 80 -365.20001 130 - -NAME: 3Beta-Acetoxydeoxodihydrogedunin -PRECURSORMZ: 527.2672262462045 -PRECURSORTYPE: M-H -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LCTHKUJMKQOYDY-ZYIGBFDLSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -257.20999 160 -413.29999 300 -439.28 270 -465.29001 320 -468.29001 50 - -NAME: 3Beta-Acetoxydeoxodihydrogedunin -PRECURSORMZ: 527.2672262462045 -PRECURSORTYPE: M-H -FORMULA: C30H40O8 -Ontology: Limonoids -INCHIKEY: LCTHKUJMKQOYDY-ZYIGBFDLSA-N -SMILES: O=C(OC1CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C)C(OC(=O)C)CC2C1(C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -257.20999 160 -413.29999 300 -439.28 270 -465.29001 320 -468.29001 50 - -NAME: Kasugamycin Hydrochloride -PRECURSORMZ: 414.0453010890795 -PRECURSORTYPE: [M-H]- -FORMULA: C14H26ClN3O9 -Ontology: Aminocyclitol glycosides -INCHIKEY: ZDRBJJNXJOSCLR-YZKQBBCCSA-N -SMILES: Cl.O=C(O)C(=NC1CC(N)C(OC1C)OC2C(O)C(O)C(O)C(O)C2O)N -RETENTIONTIME: -CCS: 185.286211 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -369.22 410 - -NAME: Kasugamycin Hydrochloride -PRECURSORMZ: 414.0453010890795 -PRECURSORTYPE: [M-H]- -FORMULA: C14H26ClN3O9 -Ontology: Aminocyclitol glycosides -INCHIKEY: ZDRBJJNXJOSCLR-YZKQBBCCSA-N -SMILES: Cl.O=C(O)C(=NC1CC(N)C(OC1C)OC2C(O)C(O)C(O)C(O)C2O)N -RETENTIONTIME: -CCS: 185.286211 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -369.22 410 - -NAME: Deacetylgedunin -PRECURSORMZ: 439.31328830203495 -PRECURSORTYPE: M-H -FORMULA: C26H32O6 -Ontology: Limonoids -INCHIKEY: HCEYJYMNIQHPPK-DXTZDJJUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -205.11 220 -243.14 100 -255.23 60 -333.20001 90 -351.13 190 -361.17001 1000 -393.25 110 -407.20999 60 -421.10001 540 - -NAME: Deacetylgedunin -PRECURSORMZ: 439.31328830203495 -PRECURSORTYPE: M-H -FORMULA: C26H32O6 -Ontology: Limonoids -INCHIKEY: HCEYJYMNIQHPPK-DXTZDJJUSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C=CC(=O)C(C)(C)C5CC(O)C4(C)C63OC16)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -205.11 400 -333.20001 160 -339.22 100 -351.13 350 -359.20001 130 -393.25 210 -407.20999 110 -421.10001 1000 - -NAME: Dihydrogedunin -PRECURSORMZ: 483.3511336795867 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: ROWFSYNHZPRCKO-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -235.2 130 -325.20999 260 -395.25 60 -422.45999 90 -439.28 390 - -NAME: Dihydrogedunin -PRECURSORMZ: 483.3511336795867 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: ROWFSYNHZPRCKO-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(C(=O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -235.2 130 -325.20999 260 -395.25 60 -422.45999 90 -439.28 390 - -NAME: 7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 541.2616337455719 -PRECURSORTYPE: M-H -FORMULA: C30H38O9 -Ontology: Naphthopyrans -INCHIKEY: IKFXPERBVFYFMS-DPILJLKXSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -357.25 310 -437.25 100 - -NAME: 7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 541.2616337455719 -PRECURSORTYPE: M-H -FORMULA: C30H38O9 -Ontology: Naphthopyrans -INCHIKEY: IKFXPERBVFYFMS-DPILJLKXSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C3CCC4(C)C(OC(=O)C5OC54C3(C(=O)CC2C1(C)C)C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -357.25 310 -437.25 100 - -NAME: Khayanthone -PRECURSORMZ: 569.3736576563875 -PRECURSORTYPE: M-H -FORMULA: C32H42O9 -Ontology: Limonoids -INCHIKEY: AKPJXLBXDLSOFY-YCUUMJCDSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -463.28 50 -481.19 200 -495.26999 50 -505.29999 110 -507.26999 160 -525.19 1000 - -NAME: Khayanthone -PRECURSORMZ: 569.3736576563875 -PRECURSORTYPE: M-H -FORMULA: C32H42O9 -Ontology: Limonoids -INCHIKEY: AKPJXLBXDLSOFY-YCUUMJCDSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(C(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006928; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -441.22 60 -455.23001 70 -465.17999 60 -481.19 200 -489.38 80 -495.26999 50 -505.29999 110 -509.19 350 -525.19 1000 - -NAME: Gedunol -PRECURSORMZ: 483.28753869628906 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: IYGKIJUHLXBVCF-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C=CC(O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -411.19 440 -421.26001 230 -439.20001 1000 -456.26999 90 - -NAME: Gedunol -PRECURSORMZ: 483.28753869628906 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Limonoids -INCHIKEY: IYGKIJUHLXBVCF-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C=CC(O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -343.23999 70 -377.28 50 -411.19 440 -421.26001 230 -439.20001 1000 -456.26999 90 - -NAME: 6-HYDROXYANGOLENSIC ACID METHYL ESTER -PRECURSORMZ: 485.1736804199219 -PRECURSORTYPE: M-H -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-PIBNMVDFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -181.08 70 -215.14999 210 -243.14 180 -245.12 470 -285.13 110 -323.20001 60 -339.17999 80 -363.20999 130 -379.22 430 -383.17999 180 -393.13 740 -411.13 530 -435.20999 150 -439.20001 510 -457.13 680 - -NAME: 6-HYDROXYANGOLENSIC ACID METHYL ESTER -PRECURSORMZ: 485.1736804199219 -PRECURSORTYPE: M-H -FORMULA: C27H34O8 -Ontology: Limonoids -INCHIKEY: GOYZKWCPWBKPIG-PIBNMVDFSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(=C)C3(OC5CC(=O)C(C)(C)C(C(O)C(=O)OC)C54C)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006936; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -215.14999 210 -245.12 450 -285.13 110 -323.20001 50 -350.84 60 -363.20999 120 -377.12 100 -393.10999 160 -409.20999 210 -423.10999 1000 -439.20001 490 -453.20001 810 - -NAME: Enoxolone -PRECURSORMZ: 469.41502497746393 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -423.56 1000 - -NAME: Enoxolone -PRECURSORMZ: 469.41502497746393 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-YKLVYJNSSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -353.41 270 -409.31 1000 -423.56 790 - -NAME: Entandrophragmin -PRECURSORMZ: 843.0193139648437 -PRECURSORTYPE: M-H -FORMULA: C43H56O17 -Ontology: Limonoids -INCHIKEY: BUVRFGBECZFCRL-YDTKTFQDSA-N -SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -798.32001 360 -820.48999 60 - -NAME: Entandrophragmin -PRECURSORMZ: 843.0193139648437 -PRECURSORTYPE: M-H -FORMULA: C43H56O17 -Ontology: Limonoids -INCHIKEY: BUVRFGBECZFCRL-YDTKTFQDSA-N -SMILES: O=C(OC)CC1C2(C)CC3(O)C(O)(C(OC(=O)C(C)C)C45OC6(OC75CC(=O)OC(C8=COC=C8)C7(C)CC(OC(=O)C(C)CC)C4(O6)C13C)C)C2OC(=O)C9(OC9C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -798.32001 360 -820.48999 60 - -NAME: Utilin -PRECURSORMZ: 815.1803519870924 -PRECURSORTYPE: M-H -FORMULA: C41H52O17 -Ontology: Limonoids -INCHIKEY: HPSILLNWMJOWNM-UJMOMDHXSA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -391.23001 80 -463.20999 320 -519.21002 210 -561.23999 80 -611.21997 180 -653.20001 200 -685.21002 120 -731.25 180 -755.26001 530 -783.25 210 - -NAME: Utilin -PRECURSORMZ: 815.1803519870924 -PRECURSORTYPE: M-H -FORMULA: C41H52O17 -Ontology: Limonoids -INCHIKEY: HPSILLNWMJOWNM-UJMOMDHXSA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -463.20999 100 -611.21997 60 -611.26001 170 -629.03998 1000 -653.20001 60 -731.25 60 -755.26001 170 -783.25 70 - -NAME: 7-Deacetylkhivorin -PRECURSORMZ: 543.2223593971946 -PRECURSORTYPE: M-H -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: MRMHZWKIOFZZID-WNXWNNQMSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(O)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -423.17999 290 -457.19 610 -481.22 80 -499.14999 1000 - -NAME: 7-Deacetylkhivorin -PRECURSORMZ: 543.2223593971946 -PRECURSORTYPE: M-H -FORMULA: C30H40O9 -Ontology: Limonoids -INCHIKEY: MRMHZWKIOFZZID-WNXWNNQMSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(O)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -423.17999 290 -457.19 610 -481.22 80 -499.14999 1000 - -NAME: Dihydroxy (3Alpha,12Alpha)Pregnan-20-One -PRECURSORMZ: 333.29198160807294 -PRECURSORTYPE: M-H -FORMULA: C21H34O3 -Ontology: -INCHIKEY: QIVOTMOKECOCJC-OKUZHXNBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006955; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -297.22 1000 - -NAME: Dihydroxy (3Alpha,12Alpha)Pregnan-20-One -PRECURSORMZ: 333.29198160807294 -PRECURSORTYPE: M-H -FORMULA: C21H34O3 -Ontology: -INCHIKEY: QIVOTMOKECOCJC-OKUZHXNBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -281.16 170 -297.20001 330 -299.16 1000 - -NAME: 1,2Alpha-Epoxydeacetoxydihydrogedunin -PRECURSORMZ: 455.2869249845806 -PRECURSORTYPE: M-H -FORMULA: C26H32O7 -Ontology: Limonoids -INCHIKEY: UIUKQADPLSFRBN-NIJWRPTQSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C6OC6C(=O)C(C)(C)C5CC(O)C4(C)C73OC17 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006959; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -287.19 80 -297.19 260 -331.23001 160 -349.22 150 -359.20999 160 -365.23999 240 -381.23999 330 -391.20999 60 -409.23001 330 -427.14999 750 -437.10999 1000 - -NAME: 1,2Alpha-Epoxydeacetoxydihydrogedunin -PRECURSORMZ: 455.2869249845806 -PRECURSORTYPE: M-H -FORMULA: C26H32O7 -Ontology: Limonoids -INCHIKEY: UIUKQADPLSFRBN-NIJWRPTQSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C6OC6C(=O)C(C)(C)C5CC(O)C4(C)C73OC17 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -287.19 80 -297.19 260 -331.23001 160 -363.20999 70 -367.23001 390 -381.23999 330 -391.20999 60 -409.23001 330 -427.14999 750 -437.10999 1000 - -NAME: 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 457.2585754394531 -PRECURSORTYPE: M-H -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: BBSPXZBAZKHYLF-HUBYRZTESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006963; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -203.08 390 -237.16 140 -267.16 90 -289.20001 250 -309.14999 260 -313.17001 1000 -333.17999 240 -385.17001 420 -427.16 200 - -NAME: 1,3-Dideacetyl-7-Deacetoxy-7-Oxokhivorin -PRECURSORMZ: 457.2585754394531 -PRECURSORTYPE: M-H -FORMULA: C26H34O7 -Ontology: Naphthopyrans -INCHIKEY: BBSPXZBAZKHYLF-HUBYRZTESA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C(C(=O)CC5C(C)(C)C(O)CC(O)C45C)(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006964; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -147.07001 100 -237.16 150 -251.09 220 -269.10999 150 -279.17001 390 -289.20001 280 -295.09 970 -311.16 720 -317.20001 520 -333.17999 270 -353.14999 1000 -365.17001 150 -377.16 540 -385.17001 470 -427.16 230 - -NAME: Epiafzelechin Trimethyl Ether -PRECURSORMZ: 315.2038808302446 -PRECURSORTYPE: M-H -FORMULA: C18H20O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NMLBREXWQRPOJH-CRAIPNDOSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.98 190 -152.98 590 -271.04999 120 -273.04001 1000 - -NAME: Epiafzelechin Trimethyl Ether -PRECURSORMZ: 315.2038808302446 -PRECURSORTYPE: M-H -FORMULA: C18H20O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: NMLBREXWQRPOJH-CRAIPNDOSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -137.06 70 -148.98 190 -164.96001 50 -188.99001 100 -255.02 320 -271.04999 120 -273.04001 1000 - -NAME: CHENODIOL -PRECURSORMZ: 391.38316705253686 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.26001 240 -347.06 1000 - -NAME: CHENODIOL -PRECURSORMZ: 391.38316705253686 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-BSWAIDMHSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.26001 1000 - -NAME: Alpha-Dihydrogedunol -PRECURSORMZ: 485.34907429158187 -PRECURSORTYPE: M-H -FORMULA: C28H38O7 -Ontology: Limonoids -INCHIKEY: IVHWWYNBMIROCV-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -355.29001 70 -395.32001 90 -397.29999 510 -411.22 1000 -429.29999 110 - -NAME: Alpha-Dihydrogedunol -PRECURSORMZ: 485.34907429158187 -PRECURSORTYPE: M-H -FORMULA: C28H38O7 -Ontology: Limonoids -INCHIKEY: IVHWWYNBMIROCV-AJIQNVKKSA-N -SMILES: O=C(OC1CC2C(C)(C)C(O)CCC2(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -241.06 1000 -371.23999 300 -397.29999 110 -423.29999 60 -441.14999 90 -466.38 70 - -NAME: TRIDESACETOXYKHIVORIN -PRECURSORMZ: 495.239986296623 -PRECURSORTYPE: M-H -FORMULA: C26H36O7 -Ontology: Limonoids -INCHIKEY: MGQUMSFBIYXTTE-FIYJXLSPSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C(O)CC(O)C(C)(C)C5CC(O)C4(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -391.32001 170 -419.29999 60 -433.34 180 - -NAME: TRIDESACETOXYKHIVORIN -PRECURSORMZ: 495.239986296623 -PRECURSORTYPE: M-H -FORMULA: C26H36O7 -Ontology: Limonoids -INCHIKEY: MGQUMSFBIYXTTE-FIYJXLSPSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(C)C(O)CC(O)C(C)(C)C5CC(O)C4(C)C63OC16 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -391.32001 170 -419.29999 60 -433.34 180 - -NAME: Chol-11-Enic Acid -PRECURSORMZ: 371.3573467197703 -PRECURSORTYPE: M-H -FORMULA: C24H36O3 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: KGXLWYQCBAUILI-NBHKXLOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -215.14 1000 -299.20999 120 -327.17999 610 - -NAME: Chol-11-Enic Acid -PRECURSORMZ: 371.3573467197703 -PRECURSORTYPE: M-H -FORMULA: C24H36O3 -Ontology: Bile acids, alcohols and derivatives -INCHIKEY: KGXLWYQCBAUILI-NBHKXLOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -127.03 240 -187.14 270 -215.14 1000 -225.24001 300 -299.20999 120 -327.17999 610 - -NAME: Epoxygedunin -PRECURSORMZ: 497.2851909001668 -PRECURSORTYPE: M-H -FORMULA: C28H34O8 -Ontology: Limonoids -INCHIKEY: AZGNIKZHFDJEPU-FJONONFLSA-N -SMILES: O=C(OC1CC2C(C(=O)C3OC3C2(C)C4CCC5(C)C(OC(=O)C6OC65C14C)C7=COC=C7)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -335.23999 110 -363.17999 220 -383.22 90 -407.14999 350 -409.20999 1000 -436.62 90 - -NAME: Epoxygedunin -PRECURSORMZ: 497.2851909001668 -PRECURSORTYPE: M-H -FORMULA: C28H34O8 -Ontology: Limonoids -INCHIKEY: AZGNIKZHFDJEPU-FJONONFLSA-N -SMILES: O=C(OC1CC2C(C(=O)C3OC3C2(C)C4CCC5(C)C(OC(=O)C6OC65C14C)C7=COC=C7)(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -283.32001 110 -345.20999 260 -351.20999 190 -363.17999 350 -383.22 150 -393.17999 260 -409.20001 1000 -436.62 150 - -NAME: Isotectorigenin, 7-Methyl Ether -PRECURSORMZ: 327.2340409415109 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: WVKDAMAQNQRJFP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 194.9172931 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -312.07001 1000 - -NAME: Isotectorigenin, 7-Methyl Ether -PRECURSORMZ: 327.2340409415109 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O6 -Ontology: 7-O-methylisoflavones -INCHIKEY: WVKDAMAQNQRJFP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 194.9172931 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ006998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.04001 680 -297.04999 920 -312.07001 1000 - -NAME: RETUSIN 7-METHYL ETHER -PRECURSORMZ: 297.1042578560965 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 7-O-methylisoflavones -INCHIKEY: RRCYPDDIDYVEIW-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(OC)=CC=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -210.92999 220 -238.96001 180 -266.95001 1000 - -NAME: Alpha-Hydroxydeoxycholic Acid -PRECURSORMZ: 391.31380072699653 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: -INCHIKEY: DGABKXLVXPYZII-FKEALSDISA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.20999 1000 -372.20999 130 - -NAME: Alpha-Hydroxydeoxycholic Acid -PRECURSORMZ: 391.31380072699653 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: -INCHIKEY: DGABKXLVXPYZII-FKEALSDISA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.19 1000 -372.20999 250 - -NAME: 5Alpha-Cholestan-3Beta-Ol-6-One -PRECURSORMZ: 401.2785274127057 -PRECURSORTYPE: M-H -FORMULA: C27H46O2 -Ontology: -INCHIKEY: JQMQKOQOLPGBBE-JJMJUPCVSA-N -SMILES: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -269.14001 60 -313.07001 230 -329.07001 440 -339.10001 250 -357.10001 1000 -371.26999 60 -379.14001 110 - -NAME: 5Alpha-Cholestan-3Beta-Ol-6-One -PRECURSORMZ: 401.2785274127057 -PRECURSORTYPE: M-H -FORMULA: C27H46O2 -Ontology: -INCHIKEY: JQMQKOQOLPGBBE-JJMJUPCVSA-N -SMILES: O=C1CC2C3CCC(C(C)CCCC(C)C)C3(C)CCC2C4(C)CCC(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -295.16 70 -313.07001 230 -327.16 90 -330.04999 90 -343.23001 320 -355.17001 60 -357.10001 1000 -367.29999 490 -371.26999 60 -379.14001 110 - -NAME: Epitestosterone -PRECURSORMZ: 287.2452154159546 -PRECURSORTYPE: M-H -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: MUMGGOZAMZWBJJ-KZYORJDKSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.03 280 -142.96001 340 -213.14999 180 -216.03999 220 -253.17999 340 -257.20001 490 - -NAME: Epitestosterone -PRECURSORMZ: 287.2452154159546 -PRECURSORTYPE: M-H -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: MUMGGOZAMZWBJJ-KZYORJDKSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C(O)CCC34)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.03 280 -142.96001 340 -213.14999 180 -216.03999 220 -253.17999 340 -257.20001 490 - -NAME: 3Alpha-Hydroxy-3-Deoxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.24536215292443 -PRECURSORTYPE: M-H -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-UOICJKMOSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -243.17 730 -395.19 950 -427.31 900 - -NAME: 3Alpha-Hydroxy-3-Deoxyangolensic Acid Methyl Ester -PRECURSORMZ: 471.24536215292443 -PRECURSORTYPE: M-H -FORMULA: C27H36O7 -Ontology: Delta valerolactones -INCHIKEY: QFRUZVNPYYYLAN-UOICJKMOSA-N -SMILES: O=C(OC)CC1C(C)(C)C(O)CC2OC34C(=C)C(CCC4(C)C(OC(=O)C3)C5=COC=C5)C21C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -281.16 710 -325.23999 430 -403.17001 1000 -411.29999 320 -427.31 330 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.3086853027344 -PRECURSORTYPE: M-H -FORMULA: C16H32O5 -Ontology: Long-chain fatty acids -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -267.39001 130 -283.41 110 -285.26001 1000 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.3086853027344 -PRECURSORTYPE: M-H -FORMULA: C16H32O5 -Ontology: Long-chain fatty acids -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -171.10001 120 -267.13 180 -283.41 110 -285.26001 1000 -303.42999 110 - -NAME: Hesperidin -PRECURSORMZ: 609.2033894856771 -PRECURSORTYPE: M-H -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -227.06 860 -283.10999 1000 - -NAME: Hesperidin -PRECURSORMZ: 609.2033894856771 -PRECURSORTYPE: M-H -FORMULA: C28H34O15 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: QUQPHWDTPGMPEX-QJBIFVCTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -198.98 170 -226.98 140 -242 330 -283.06 400 -286.03 1000 - -NAME: Isopeonol -PRECURSORMZ: 165.08562941778274 -PRECURSORTYPE: M-H -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: XPHIPEXPAGCEBM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.25 1000 - -NAME: Isopeonol -PRECURSORMZ: 165.08562941778274 -PRECURSORTYPE: M-H -FORMULA: C9H10O3 -Ontology: Alkyl-phenylketones -INCHIKEY: XPHIPEXPAGCEBM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -150.25 1000 - -NAME: Roccellic Acid -PRECURSORMZ: 299.2539978027344 -PRECURSORTYPE: M-H -FORMULA: C17H32O4 -Ontology: Long-chain fatty acids -INCHIKEY: CADNMISJDLVPCK-LSDHHAIUSA-N -SMILES: O=C(O)C(C)C(C(=O)O)CCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.39 1000 -281.29999 370 - -NAME: Roccellic Acid -PRECURSORMZ: 299.2539978027344 -PRECURSORTYPE: M-H -FORMULA: C17H32O4 -Ontology: Long-chain fatty acids -INCHIKEY: CADNMISJDLVPCK-LSDHHAIUSA-N -SMILES: O=C(O)C(C)C(C(=O)O)CCCCCCCCCCCC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -255.39 1000 -256.23001 430 - -NAME: Methyl Deoxycholate -PRECURSORMZ: 405.31430005270335 -PRECURSORTYPE: M-H -FORMULA: C25H42O4 -Ontology: -INCHIKEY: ZHUOOEGSSFNTNP-HWAYZWBCSA-N -SMILES: O=C(OC)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -290.16 170 -330.41 70 -361.23999 110 - -NAME: Khivorin -PRECURSORMZ: 585.3961408691406 -PRECURSORTYPE: M-H -FORMULA: C32H42O10 -Ontology: Limonoids -INCHIKEY: ODLCLZLDYDHRGT-NEGPAABLSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -431.32001 80 -448.41 180 -471.37 100 - -NAME: Khivorin -PRECURSORMZ: 585.3961408691406 -PRECURSORTYPE: M-H -FORMULA: C32H42O10 -Ontology: Limonoids -INCHIKEY: ODLCLZLDYDHRGT-NEGPAABLSA-N -SMILES: O=C(OC1CC(OC(=O)C)C2(C)C(CC(OC(=O)C)C3(C)C2CCC4(C)C(OC(=O)C5OC543)C6=COC=C6)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -287.39001 60 -396.29001 90 -501.13 1000 -525.34998 70 - -NAME: Naringin -PRECURSORMZ: 579.2497287326389 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-JJLSSNRUSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -211.11 100 -235.11 1000 -433.19 120 - -NAME: Naringin -PRECURSORMZ: 579.2497287326389 -PRECURSORTYPE: M-H -FORMULA: C27H32O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DFPMSGMNTNDNHN-JJLSSNRUSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -150.95 920 -192.97 210 -204.98 470 -219.00999 80 -271.06 550 -313.14999 1000 -343.14001 80 -417.17001 100 -441.07999 390 - -NAME: Allopregnanolone -PRECURSORMZ: 339.3041634192833 -PRECURSORTYPE: M-H -FORMULA: C21H34O2 -Ontology: -INCHIKEY: AURFZBICLPNKBZ-JMTGGFPBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -182.99001 1000 - -NAME: Allopregnanolone -PRECURSORMZ: 339.3041634192833 -PRECURSORTYPE: M-H -FORMULA: C21H34O2 -Ontology: -INCHIKEY: AURFZBICLPNKBZ-JMTGGFPBSA-N -SMILES: O=C(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -170.02 1000 -253.09 290 - -NAME: 5Alpha-Cholestanol -PRECURSORMZ: 387.24159334622897 -PRECURSORTYPE: M-H -FORMULA: C27H48O -Ontology: Cholesterols and derivatives -INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -187.13 50 -243.17 90 -258.29001 140 -299.20001 150 -313.29001 130 -341.25 70 -368.34 170 - -NAME: 5Alpha-Cholestanol -PRECURSORMZ: 387.24159334622897 -PRECURSORTYPE: M-H -FORMULA: C27H48O -Ontology: Cholesterols and derivatives -INCHIKEY: QYIXCDOBOSTCEI-QCYZZNICSA-N -SMILES: OC1CCC2(C)C(CCC3C4CCC(C(C)CCCC(C)C)C4(C)CCC32)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007056; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -187.13 50 -243.17 90 -258.29001 140 -299.20001 150 -313.29001 130 -341.25 70 -368.34 170 - -NAME: URSODIOL -PRECURSORMZ: 391.3898064108456 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-UZVSRGJWSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.32999 1000 - -NAME: URSODIOL -PRECURSORMZ: 391.3898064108456 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: RUDATBOHQWOJDD-UZVSRGJWSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.34 380 -374.32001 1000 - -NAME: Dipteryxin -PRECURSORMZ: 313.1227773030599 -PRECURSORTYPE: M-H -FORMULA: C17H14O6 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -298.13 1000 - -NAME: Dipteryxin -PRECURSORMZ: 313.1227773030599 -PRECURSORTYPE: M-H -FORMULA: C17H14O6 -Ontology: 4'-O-methylisoflavones -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -211.89 50 -226.94 130 -227.41 110 -239.47 80 -254.99001 330 -283.07001 550 -298.13 1000 -299.01999 270 - -NAME: Ursolic Acid -PRECURSORMZ: 455.45245599746704 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.35999 1000 - -NAME: Ursolic Acid -PRECURSORMZ: 455.45245599746704 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: WCGUUGGRBIKTOS-GPOJBZKASA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.32999 1000 - -NAME: Limonin -PRECURSORMZ: 469.25237952338324 -PRECURSORTYPE: M-H -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -199.11 420 -225.11 120 -237.11 50 -249.13 90 -271.13 250 -283.12 1000 -299.16 80 -301.17999 220 -311.16 110 -349.14001 380 -363.16 440 -377.17001 190 -395.14999 560 - -NAME: Limonin -PRECURSORMZ: 469.25237952338324 -PRECURSORTYPE: M-H -FORMULA: C26H30O8 -Ontology: Limonoids -INCHIKEY: KBDSLGBFQAGHBE-MSGMIQHVSA-N -SMILES: O=C1OCC23C(OC(C)(C)C3CC(=O)C4(C)C2CCC5(C)C(OC(=O)C6OC645)C7=COC=C7)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -199.11 190 -225.05 50 -227.13 340 -253.13 150 -278.10001 1000 -283.12 440 -301.17999 100 -306.10999 860 -311.16 50 -349.14001 170 -377.17001 80 -395.14999 250 - -NAME: 7-Oxocholesterol -PRECURSORMZ: 399.3093287664869 -PRECURSORTYPE: M-H -FORMULA: C27H44O2 -Ontology: Cholesterols and derivatives -INCHIKEY: YIKKMWSQVKJCOP-ABXCMAEBSA-N -SMILES: O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -327.32001 310 -353.29001 90 - -NAME: 7-Oxocholesterol -PRECURSORMZ: 399.3093287664869 -PRECURSORTYPE: M-H -FORMULA: C27H44O2 -Ontology: Cholesterols and derivatives -INCHIKEY: YIKKMWSQVKJCOP-ABXCMAEBSA-N -SMILES: O=C1C=C2CC(O)CCC2(C)C3CCC4(C)C(CCC4C13)C(C)CCCC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007076; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -329.35001 160 -337.29999 70 -352.53 110 -355.25 1000 -370.34 60 -383.34 200 - -NAME: Epigallocatechin -PRECURSORMZ: 305.2091036709872 -PRECURSORTYPE: M-H -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-IUODEOHRSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -125.25 770 -161.27 260 -165.24001 1000 -177.27 240 -201.19 100 -217.25999 80 -243.13 240 - -NAME: Epigallocatechin -PRECURSORMZ: 305.2091036709872 -PRECURSORTYPE: M-H -FORMULA: C15H14O7 -Ontology: Epigallocatechins -INCHIKEY: XMOCLSLCDHWDHP-IUODEOHRSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -135.05 70 -151.05 110 -161.27 90 -165.24001 370 -177.03999 180 -201.08 100 -219.21001 1000 -243.13 90 - -NAME: Naringenin -PRECURSORMZ: 271.17292355268427 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007085; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -125.21 1000 - -NAME: Naringenin -PRECURSORMZ: 271.17292355268427 -PRECURSORTYPE: M-H -FORMULA: C15H12O5 -Ontology: Flavanones -INCHIKEY: FTVWIRXFELQLPI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.10001 1000 -177.02 250 - -NAME: Hesperetin -PRECURSORMZ: 301.147314453125 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -215.49001 110 -227.19 60 -239.48 90 -242.38 1000 -283.29999 580 -283.88 160 - -NAME: Hesperetin -PRECURSORMZ: 301.147314453125 -PRECURSORTYPE: M-H -FORMULA: C16H14O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: AIONOLUJZLIMTK-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.5 100 -174.13 60 -199.06 370 -214.08 80 -240.02 240 -242.07001 250 -243.09 100 -268.01999 290 -286.16 1000 - -NAME: Hederagenin -PRECURSORMZ: 471.42480087280273 -PRECURSORTYPE: M-H -FORMULA: C30H48O4 -Ontology: Triterpenoids -INCHIKEY: PGOYMURMZNDHNS-MYPRUECHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -472.35999 1000 - -NAME: Hederagenin -PRECURSORMZ: 471.42480087280273 -PRECURSORTYPE: M-H -FORMULA: C30H48O4 -Ontology: Triterpenoids -INCHIKEY: PGOYMURMZNDHNS-MYPRUECHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -393.42999 1000 -472.35999 530 - -NAME: 18Alpha-Glycyrrhetinic Acid -PRECURSORMZ: 469.4342041015625 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-PMTKVOBESA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -409.51001 380 -425.45001 1000 - -NAME: 18Alpha-Glycyrrhetinic Acid -PRECURSORMZ: 469.4342041015625 -PRECURSORTYPE: M-H -FORMULA: C30H46O4 -Ontology: Triterpenoids -INCHIKEY: MPDGHEJMBKOTSU-PMTKVOBESA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -239.13 60 -378.25 130 -379.26001 640 -393.26999 690 -394.31 150 -410.53 1000 - -NAME: MADECASSIC ACID -PRECURSORMZ: 503.4337212057675 -PRECURSORTYPE: M-H -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: PRAUVHZJPXOEIF-AOLYGAPISA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -361.39999 70 -379.39999 200 -389.39999 1000 -405.39999 60 -417.35001 80 -423.38 60 -435.39001 550 -465.32999 330 -483.32999 300 -485.34 540 - -NAME: MADECASSIC ACID -PRECURSORMZ: 503.4337212057675 -PRECURSORTYPE: M-H -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: PRAUVHZJPXOEIF-AOLYGAPISA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -371.26001 50 -377.42001 60 -380.41 90 -389.39999 1000 -405.39999 60 -419.39001 530 -423.38 60 -435.39001 550 -465.32999 330 -483.32999 300 -485.34 540 - -NAME: Catechin Tetramethylether -PRECURSORMZ: 345.1319704518735 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: Catechins -INCHIKEY: GKPNPQODFXMCGO-IFXJQAMLSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -137.92999 210 -145.00999 140 -170.95 440 -202.97 460 -212.99001 520 -226.98 300 -239.00999 560 -253.09 70 -254.99001 490 -265.07999 260 -271 750 -297.04001 360 -300.09 1000 -315.03 380 -317.01999 610 -326.14999 830 - -NAME: Catechin Tetramethylether -PRECURSORMZ: 345.1319704518735 -PRECURSORTYPE: M-H -FORMULA: C19H22O6 -Ontology: Catechins -INCHIKEY: GKPNPQODFXMCGO-IFXJQAMLSA-N -SMILES: OC1CC=2C(OC)=CC(OC)=CC2OC1C3=CC=C(OC)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -137.92999 100 -145.00999 60 -156.95 70 -169.05 80 -172.94 820 -201.05 90 -211.10001 60 -212.99001 230 -226.98 130 -231.03 100 -257 820 -269.09 110 -271 340 -283.03 1000 -297.04001 160 -300.09 450 -312.03 340 -315.03 170 -317.01999 280 -326.14999 370 - -NAME: 7,4'-DIMETHOXYISOFLAVONE -PRECURSORMZ: 281.2997931241989 -PRECURSORTYPE: M-H -FORMULA: C17H14O4 -Ontology: 7-O-methylisoflavones -INCHIKEY: LPNBCGIVZXHHHO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -221.05 210 -237.03 850 -263.20999 820 - -NAME: 7,4'-DIMETHOXYISOFLAVONE -PRECURSORMZ: 281.2997931241989 -PRECURSORTYPE: M-H -FORMULA: C17H14O4 -Ontology: 7-O-methylisoflavones -INCHIKEY: LPNBCGIVZXHHHO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -221.05 210 -237.03 850 -263.20999 820 - -NAME: CHOLIC ACID -PRECURSORMZ: 815.3820267934648 -PRECURSORTYPE: M-H -FORMULA: C24H40O5 -Ontology: Trihydroxy bile acids, alcohols and derivatives -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -269.14001 690 -271.20001 1000 -325.22 640 -335.29999 220 - -NAME: Deoxycholic Acid -PRECURSORMZ: 391.38580017089845 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: KXGVEGMKQFWNSR-LLQZFEROSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -328.19 1000 -330.76999 340 - -NAME: Deoxycholic Acid -PRECURSORMZ: 391.38580017089845 -PRECURSORTYPE: M-H -FORMULA: C24H40O4 -Ontology: Dihydroxy bile acids, alcohols and derivatives -INCHIKEY: KXGVEGMKQFWNSR-LLQZFEROSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.23999 150 -329.81 170 -345.69 1000 -356.29001 70 - -NAME: Cortisone -PRECURSORMZ: 359.0964104546441 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -228.96001 170 -255.05 130 -270.01001 110 -285.01999 140 -298.09 510 -329.09 230 -340.09 1000 - -NAME: Cortisone -PRECURSORMZ: 359.0964104546441 -PRECURSORTYPE: M-H -FORMULA: C21H28O5 -Ontology: 21-hydroxysteroids -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -256.06 70 -258.09 130 -296.10999 180 -298.09 140 -314.10001 1000 -326.04999 90 -329.09 70 -340.09 290 - -NAME: 5Alpha-Androstan-3,17-Dione -PRECURSORMZ: 287.3062725503936 -PRECURSORTYPE: M-H -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: RAJWOBJTTGJROA-WZNAKSSCSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -187.14 60 -225.17999 190 -241.21001 140 -243.17 640 -269.14001 960 - -NAME: 5Alpha-Androstan-3,17-Dione -PRECURSORMZ: 287.3062725503936 -PRECURSORTYPE: M-H -FORMULA: C19H28O2 -Ontology: Androgens and derivatives -INCHIKEY: RAJWOBJTTGJROA-WZNAKSSCSA-N -SMILES: O=C1CCC2(C)C(C1)CCC3C4CCC(=O)C4(C)CCC32 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -187.14 60 -225.17999 190 -241.21001 140 -243.17 640 -269.14001 960 - -NAME: Alpinetin Methyl Ether -PRECURSORMZ: 283.37142394469663 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: IAFBOKYTDSDNHV-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.07001 1000 - -NAME: Alpinetin Methyl Ether -PRECURSORMZ: 283.37142394469663 -PRECURSORTYPE: M-H -FORMULA: C17H16O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: IAFBOKYTDSDNHV-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(OC)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -153.07001 270 -239.2 260 -253.05 930 - -NAME: Oleanoic Acid -PRECURSORMZ: 455.4308355422247 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-LGSDIRQTSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.47 1000 - -NAME: Oleanoic Acid -PRECURSORMZ: 455.4308355422247 -PRECURSORTYPE: M-H -FORMULA: C30H48O3 -Ontology: Triterpenoids -INCHIKEY: MIJYXULNPSFWEK-LGSDIRQTSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -456.37 1000 - -NAME: Epiafzelechin (2R,3R)(-) -PRECURSORMZ: 273.1747470431858 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-UKRRQHHQSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -179.16 50 -189.12 390 -229.10001 1000 - -NAME: Epiafzelechin (2R,3R)(-) -PRECURSORMZ: 273.1747470431858 -PRECURSORTYPE: M-H -FORMULA: C15H14O5 -Ontology: Flavan-3-ols -INCHIKEY: RSYUFYQTACJFML-UKRRQHHQSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.12 70 -137.12 70 -161.00999 110 -186.06 170 -187.16 1000 -211.03999 80 -214.03999 120 -215.12 250 - -NAME: Irigenin Trimethyl Ether -PRECURSORMZ: 401.23575886403484 -PRECURSORTYPE: M-H -FORMULA: C21H22O8 -Ontology: 7-O-methylisoflavones -INCHIKEY: NCEXCGUAXVAJMI-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC)C(OC)=C(OC)C12)C=3C=C(OC)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -371.17001 860 - -NAME: Irigenin Trimethyl Ether -PRECURSORMZ: 401.23575886403484 -PRECURSORTYPE: M-H -FORMULA: C21H22O8 -Ontology: 7-O-methylisoflavones -INCHIKEY: NCEXCGUAXVAJMI-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC)C(OC)=C(OC)C12)C=3C=C(OC)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -371.17001 860 - -NAME: CIANIDANOL -PRECURSORMZ: 289.1365661621094 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.35001 1000 -231.27 150 - -NAME: CIANIDANOL -PRECURSORMZ: 289.1365661621094 -PRECURSORTYPE: M-H -FORMULA: C15H14O6 -Ontology: Catechins -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -161.03 290 -175.12 80 -203.08 1000 -227.03999 240 -231.27 240 - -NAME: Biochanin A -PRECURSORMZ: 283.1735621861049 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -212.22 70 -224.17999 140 -239.10001 150 -268.17001 1000 - -NAME: FORMONONETIN -PRECURSORMZ: 267.16065809461804 -PRECURSORTYPE: M-H -FORMULA: C16H12O4 -Ontology: 4'-O-methylisoflavones -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -252.25 1000 - -NAME: Apiin -PRECURSORMZ: 563.1778982062089 -PRECURSORTYPE: M-H -FORMULA: C26H28O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: NTDLXWMIWOECHG-YRCFQSNFSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OCC(O)(CO)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.10999 1000 - -NAME: Genistein -PRECURSORMZ: 269.144041273329 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -157.13 130 -197.14999 450 -225.14999 1000 -241.13 460 - -NAME: Genistein -PRECURSORMZ: 269.144041273329 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Isoflavones -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007162; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -181.17 140 -197.14999 80 -269.26001 1000 - -NAME: Iridin -PRECURSORMZ: 521.1659531011815 -PRECURSORTYPE: M-H -FORMULA: C24H26O13 -Ontology: Isoflavonoid O-glycosides -INCHIKEY: LNQCUTNLHUQZLR-OZJWLQQPSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=C(OC)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -313.95999 350 -326.03 70 -328.98999 1000 - -NAME: Rhoifolin -PRECURSORMZ: 577.2157796223959 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -413.06 1000 - -NAME: Rhoifolin -PRECURSORMZ: 577.2157796223959 -PRECURSORTYPE: M-H -FORMULA: C27H30O14 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: RPMNUQRUHXIGHK-PYXJVEIZSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.14001 1000 - -NAME: LITHOCHOL-11-ENIC ACID -PRECURSORMZ: 373.3767547607422 -PRECURSORTYPE: M-H -FORMULA: C24H38O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: FEGCPHIPSRBREU-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.42999 1000 - -NAME: LITHOCHOL-11-ENIC ACID -PRECURSORMZ: 373.3767547607422 -PRECURSORTYPE: M-H -FORMULA: C24H38O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: FEGCPHIPSRBREU-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.42999 1000 - -NAME: Gedunin -PRECURSORMZ: 481.4253066778183 -PRECURSORTYPE: M-H -FORMULA: C28H34O7 -Ontology: Limonoids -INCHIKEY: YJXDGWUNRYLINJ-POZBICLPSA-N -SMILES: O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -241.25999 70 -243.16 200 -323.28 50 -339.28 110 -351.29001 60 -391.29999 250 -401.34 70 -435.45001 150 -463.26001 1000 - -NAME: Gedunin -PRECURSORMZ: 481.4253066778183 -PRECURSORTYPE: M-H -FORMULA: C28H34O7 -Ontology: Limonoids -INCHIKEY: YJXDGWUNRYLINJ-POZBICLPSA-N -SMILES: O=C(OC1CC2C(C=CC(=O)C2(C)C)(C)C3CCC4(C)C(OC(=O)C5OC54C13C)C6=COC=C6)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -241.25999 70 -243.16 200 -323.28 50 -339.28 110 -351.29001 60 -391.29999 250 -401.34 70 -435.45001 150 -463.26001 1000 - -NAME: Androsterone -PRECURSORMZ: 289.29304717307866 -PRECURSORTYPE: M-H -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-HLUDHZFRSA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007187; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.13 50 -227.13 130 -245.14 500 - -NAME: Androsterone -PRECURSORMZ: 289.29304717307866 -PRECURSORTYPE: M-H -FORMULA: C19H30O2 -Ontology: Androgens and derivatives -INCHIKEY: QGXBDMJGAMFCBF-HLUDHZFRSA-N -SMILES: O=C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.13 50 -227.13 130 -245.14 500 - -NAME: Irigenol -PRECURSORMZ: 317.1329294840495 -PRECURSORTYPE: M-H -FORMULA: C15H10O8 -Ontology: Isoflavones -INCHIKEY: DFURNQJNFBMYHM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(O)C(O)=C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -163.17999 70 -177.17 150 -191.16 120 -217.17999 140 -233.16 60 -243.14999 80 -261.13 50 -289.04999 1000 - -NAME: Irigenol -PRECURSORMZ: 317.1329294840495 -PRECURSORTYPE: M-H -FORMULA: C15H10O8 -Ontology: Isoflavones -INCHIKEY: DFURNQJNFBMYHM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(O)C(O)=C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -139.17 510 -201.17999 80 -214.99001 50 -217.17999 140 -227.14999 270 -229.19 60 -245.14 240 -255.12 200 -261.13 50 -271.10001 410 -289.04999 1000 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.1609741210938 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -281.54999 1000 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.1609741210938 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 4'-O-methylisoflavones -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -222.98 100 -239.03999 810 -240.00999 90 -251.32001 160 -267.04001 590 -267.64001 80 -282.39001 1000 -297.35001 420 - -NAME: 5,7-DIHYDROXYISOFLAVONE -PRECURSORMZ: 253.11208823875145 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: PJJGZPJJTHBVMX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -141 170 -153.00999 130 -181.02 460 -197.00999 320 -208.02 690 -225.00999 1000 -239.02 90 - -NAME: 5,7-DIHYDROXYISOFLAVONE -PRECURSORMZ: 253.11208823875145 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Isoflavones -INCHIKEY: PJJGZPJJTHBVMX-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -134.95 80 -142.99001 200 -165 170 -181.02 460 -197.00999 320 -225.00999 1000 -239.02 90 - -NAME: CRUSTECDYSONE -PRECURSORMZ: 479.36170756022136 -PRECURSORTYPE: M-H -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-YPVLXUMRSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -267.12 120 -285.14001 140 -313.17001 140 -361.17999 460 -373.16 470 -391.19 1000 -425.23999 180 -459.22 170 - -NAME: CRUSTECDYSONE -PRECURSORMZ: 479.36170756022136 -PRECURSORTYPE: M-H -FORMULA: C27H44O7 -Ontology: Hydroxy bile acids, alcohols and derivatives -INCHIKEY: NKDFYOWSKOHCCO-YPVLXUMRSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.10001 110 -301.14999 290 -319.16 1000 -385.20001 100 - -NAME: 3-Hydroxy-3',4'-Dimethoxyflavone -PRECURSORMZ: 297.20225668853186 -PRECURSORTYPE: M+H -FORMULA: C17H14O5 -Ontology: Flavonols -INCHIKEY: BXLAVJWSFYZDPF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -222.99001 190 -266.97 1000 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.20406818389893 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -116.95 90 -209.00999 1000 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.20406818389893 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -116.95 90 -209.00999 1000 -211 90 - -NAME: 6,3'-Dimethoxyflavone -PRECURSORMZ: 281.5110375629208 -PRECURSORTYPE: M-H -FORMULA: C17H14O4 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LLLIKVGWTVPYAL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.11 150 -239.13 180 -263.26001 650 - -NAME: 6,3'-Dimethoxyflavone -PRECURSORMZ: 281.5110375629208 -PRECURSORTYPE: M-H -FORMULA: C17H14O4 -Ontology: 6-O-methylated flavonoids -INCHIKEY: LLLIKVGWTVPYAL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(OC)C=C12)C=3C=CC=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -223.11 150 -239.13 180 -263.26001 650 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.12882881164552 -PRECURSORTYPE: M+H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -153.08 1000 -180.11 280 -207.08 390 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.12882881164552 -PRECURSORTYPE: M+H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.03999 90 -153.08 610 -181.09 1000 -207.08 240 - -NAME: 3,7-Dimethoxyflavone -PRECURSORMZ: 281.34350952621577 -PRECURSORTYPE: M+H -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CNDZOPXQZSXGSK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -221.13 50 -237.17 430 - -NAME: 3,7-Dimethoxyflavone -PRECURSORMZ: 281.34350952621577 -PRECURSORTYPE: M+H -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: CNDZOPXQZSXGSK-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -221.13 50 -237.17 430 - -NAME: 5-Demethylnobiletin -PRECURSORMZ: 387.1970587337718 -PRECURSORTYPE: M+H -FORMULA: C20H20O8 -Ontology: 8-O-methylated flavonoids -INCHIKEY: DOFJNFPSMUCECH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(O)=C12)C=3C=CC(OC)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -298.97 1000 - -NAME: Quercetin -PRECURSORMZ: 301.2148197719029 -PRECURSORTYPE: M+H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.33 1000 -257.16 240 -273.12 290 - -NAME: Quercetin -PRECURSORMZ: 301.2148197719029 -PRECURSORTYPE: M+H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -106.91 330 -150.92999 550 -151.33 1000 -178.96001 100 -193.17 100 -229.21001 90 -273.12 290 - -NAME: Acacetin -PRECURSORMZ: 283.239970814098 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -282.69 1000 - -NAME: Acacetin -PRECURSORMZ: 283.239970814098 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.42001 1000 - -NAME: Apigenin -PRECURSORMZ: 269.27353922526044 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -197.14999 60 -225.10001 1000 - -NAME: Apigenin -PRECURSORMZ: 269.27353922526044 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: KZNIFHPLKGYRTM-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -149.10001 310 -181.03 80 -183.11 150 -197.14999 60 -225.10001 1000 -227.03999 160 - -NAME: Kaempferol -PRECURSORMZ: 285.20148782169116 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -199.41 230 -241.41 620 -257.38 1000 - -NAME: Kaempferol -PRECURSORMZ: 285.20148782169116 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.26001 1000 - -NAME: APIGENIN DIMETHYL ETHER -PRECURSORMZ: 297.3469889872783 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZERJKGWTQYMBB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -233.2 350 -282.04001 1000 - -NAME: APIGENIN DIMETHYL ETHER -PRECURSORMZ: 297.3469889872783 -PRECURSORTYPE: M-H -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: LZERJKGWTQYMBB-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -182.97 260 -233.2 350 -282.04001 1000 - -NAME: Baicalein -PRECURSORMZ: 269.2150512695313 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -169.16 140 -207.24001 60 -240.23 60 -251.11 1000 -268.70999 70 - -NAME: Baicalein -PRECURSORMZ: 269.2150512695313 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavones -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -222.99001 60 -241.24001 130 -251.09 60 -269.28 1000 - -NAME: Chrysin -PRECURSORMZ: 253.2316131591797 -PRECURSORTYPE: M+H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -181.19 1000 -211.28 930 - -NAME: Chrysin -PRECURSORMZ: 253.2316131591797 -PRECURSORTYPE: M+H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -209.19 1000 -253.00999 130 - -NAME: Diosmetin -PRECURSORMZ: 299.1006580699574 -PRECURSORTYPE: M-H -FORMULA: C16H12O6 -Ontology: 4'-O-methylated flavonoids -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -256.01999 360 -284.98999 1000 - -NAME: 3-Hydroxyflavone -PRECURSORMZ: 237.10845263250943 -PRECURSORTYPE: M-H -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007277; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -181.03 1000 - -NAME: 3-Hydroxyflavone -PRECURSORMZ: 237.10845263250943 -PRECURSORTYPE: M-H -FORMULA: C15H10O3 -Ontology: Flavonols -INCHIKEY: HVQAJTFOCKOKIN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=CC=CC21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -181.02 180 -181.03 1000 - -NAME: Fisetin -PRECURSORMZ: 285.13166898839614 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.07001 1000 -213.05 70 -241.03 270 - -NAME: Fisetin -PRECURSORMZ: 285.13166898839614 -PRECURSORTYPE: M-H -FORMULA: C15H10O6 -Ontology: Flavonols -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.14 60 -135.07001 1000 -213.00999 70 -229.02 80 -241.03 270 - -NAME: Galangin -PRECURSORMZ: 269.1123710300611 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -197.24001 900 -227.27 1000 - -NAME: Galangin -PRECURSORMZ: 269.1123710300611 -PRECURSORTYPE: M-H -FORMULA: C15H10O5 -Ontology: Flavonols -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.26001 1000 - -NAME: MORIN -PRECURSORMZ: 301.1187220982143 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.17999 340 -257.19 290 -301.22 1000 - -NAME: MORIN -PRECURSORMZ: 301.1187220982143 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -125.19 380 -150.99001 180 -158.97 290 -163.36 250 -186.96001 120 -229.22 1000 -239.2 210 -257.01999 100 -257.19 670 -273.17001 770 -283.20001 480 - -NAME: Myricetin -PRECURSORMZ: 317.05788352272725 -PRECURSORTYPE: M-H -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -155.78999 420 -289.20999 1000 - -NAME: Myricetin -PRECURSORMZ: 317.05788352272725 -PRECURSORTYPE: M-H -FORMULA: C15H10O8 -Ontology: Flavonols -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -106.89 80 -150.91 300 -178.98 110 -183.75999 470 -192.3 120 -326.07001 1000 - -NAME: Hieracin -PRECURSORMZ: 301.06838175455727 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -179.10001 1000 -273.06 140 - -NAME: Hieracin -PRECURSORMZ: 301.06838175455727 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavones -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.31 1000 -257.10001 220 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.12260483250475 -PRECURSORTYPE: M-H -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -193.12 1000 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.12260483250475 -PRECURSORTYPE: M-H -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007300; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -209.12 1000 - -NAME: 7,4'-Dihydroxyflavone -PRECURSORMZ: 253.0869091796875 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: LCAWNFIFMLXZPQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007301; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -133.17 1000 -235.11 280 - -NAME: 7,4'-Dihydroxyflavone -PRECURSORMZ: 253.0869091796875 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: LCAWNFIFMLXZPQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.17999 1000 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.19191269647507 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -209.22 1000 -235.17 70 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.19191269647507 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavones -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.21001 250 -209.07001 60 -209.22 1000 -253.25 650 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.13887845552884 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavonols -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -180.17999 370 -197.13 350 -224.14999 300 -225.12 1000 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.13887845552884 -PRECURSORTYPE: M-H -FORMULA: C15H10O4 -Ontology: Flavonols -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007310; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -180.17999 370 -197.13 350 -208.14999 1000 -223.13 140 -225.12 1000 -236.09 140 - -NAME: 5-Hydroxy-2',4',7,8-Tetramethoxyflavone -PRECURSORMZ: 339.314111328125 -PRECURSORTYPE: M-H -FORMULA: C19H18O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: AHUAGKUYEMQHTH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.13 1000 - -NAME: 5-Hydroxy-2',4',7,8-Tetramethoxyflavone -PRECURSORMZ: 339.314111328125 -PRECURSORTYPE: M-H -FORMULA: C19H18O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: AHUAGKUYEMQHTH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=CC(O)=C12)C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -182.99001 130 -183.12 1000 - -NAME: Tangeritin -PRECURSORMZ: 371.34265477107124 -PRECURSORTYPE: M+H -FORMULA: C20H20O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: ULSUXBXHSYSGDT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -243.24001 120 -253.14 1000 -327.17999 500 - -NAME: Tangeritin -PRECURSORMZ: 371.34265477107124 -PRECURSORTYPE: M+H -FORMULA: C20H20O7 -Ontology: 8-O-methylated flavonoids -INCHIKEY: ULSUXBXHSYSGDT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(OC)C(OC)=C(OC)C(OC)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -243.24001 120 -253.14 1000 -327.17999 500 - -NAME: Primuletin -PRECURSORMZ: 237.13188360155243 -PRECURSORTYPE: M+H -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.91 1000 - -NAME: Primuletin -PRECURSORMZ: 237.13188360155243 -PRECURSORTYPE: M+H -FORMULA: C15H10O3 -Ontology: Flavones -INCHIKEY: IYBLVRRCNVHZQJ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=CC=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -105.03 200 -218.13 190 - -NAME: Chrysin Dimethyl Ether -PRECURSORMZ: 281.31001839986664 -PRECURSORTYPE: M+H -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: JRFZSUMZAUHNSL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.11 70 - -NAME: Chrysin Dimethyl Ether -PRECURSORMZ: 281.31001839986664 -PRECURSORTYPE: M+H -FORMULA: C17H14O4 -Ontology: 7-O-methylated flavonoids -INCHIKEY: JRFZSUMZAUHNSL-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC)=CC(OC)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -224.11 70 - -NAME: DIGITOXIN -PRECURSORMZ: 763.3612274169922 -PRECURSORTYPE: M-H -FORMULA: C41H64O13 -Ontology: -INCHIKEY: WDJUZGPOPHTGOT-DOMBIWABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.23999 1000 - -NAME: DIGITOXIN -PRECURSORMZ: 763.3612274169922 -PRECURSORTYPE: M-H -FORMULA: C41H64O13 -Ontology: -INCHIKEY: WDJUZGPOPHTGOT-DOMBIWABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -373.16 200 -503.23999 1000 - -NAME: DIGOXIN -PRECURSORMZ: 779.4157307942709 -PRECURSORTYPE: M-H -FORMULA: C41H64O14 -Ontology: -INCHIKEY: LTMHDMANZUZIPE-QRZBQPCOSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -345.22 440 - -NAME: DIGOXIN -PRECURSORMZ: 779.4157307942709 -PRECURSORTYPE: M-H -FORMULA: C41H64O14 -Ontology: -INCHIKEY: LTMHDMANZUZIPE-QRZBQPCOSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CC(O)C23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -327.26001 150 -475.22 1000 - -NAME: Gitoxin -PRECURSORMZ: 779.3696223078547 -PRECURSORTYPE: M-H -FORMULA: C41H64O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LKRDZKPBAOKJBT-CNPIRKNPSA-N -SMILES: O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -457.32999 160 -605.38 180 -649.39001 180 - -NAME: Gitoxin -PRECURSORMZ: 779.3696223078547 -PRECURSORTYPE: M-H -FORMULA: C41H64O14 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LKRDZKPBAOKJBT-CNPIRKNPSA-N -SMILES: O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -345.23001 160 -439.26001 90 -475.23999 1000 -605.38 130 - -NAME: Melezitose -PRECURSORMZ: 503.1800148703835 -PRECURSORTYPE: M-H -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N -SMILES: OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -178.92 1000 - -NAME: Melezitose -PRECURSORMZ: 503.1800148703835 -PRECURSORTYPE: M-H -FORMULA: C18H32O16 -Ontology: Oligosaccharides -INCHIKEY: QWIZNVHXZXRPDR-WSCXOGSTSA-N -SMILES: OCC1OC(OC2C(O)C(OC2(OC3OC(CO)C(O)C(O)C3O)CO)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -112.89 470 -233.00999 600 - -NAME: OUABAIN -PRECURSORMZ: 583.3158997880652 -PRECURSORTYPE: M-H -FORMULA: C29H44O12 -Ontology: Cardenolide glycosides and derivatives -INCHIKEY: LPMXVESGRSUGHW-HBYQJFLCSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(OC6OC(C)C(O)C(O)C6O)CC(O)C5(CO)C4C(O)CC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -326.97 60 -353.13 100 -353.20999 370 - -NAME: Quercitrin -PRECURSORMZ: 447.1370658874512 -PRECURSORTYPE: M-H -FORMULA: C21H20O11 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -150.81 490 -150.84 1000 -238.91 80 -254.95 610 -282.94 290 - -NAME: RUTOSIDE (rutin) -PRECURSORMZ: 609.2145124162946 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -298.97 1000 - -NAME: RUTOSIDE (rutin) -PRECURSORMZ: 609.2145124162946 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -178.82001 1000 -228.94 60 -270.89999 530 -272.94 230 -298.97 60 - -NAME: Hederacoside C -PRECURSORMZ: 1219.50068359375 -PRECURSORTYPE: M-H -FORMULA: C59H96O26 -Ontology: -INCHIKEY: RYHDIBJJJRNDSX-JINWQKPISA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.10001 1000 -603.39001 190 - -NAME: Hederacoside C -PRECURSORMZ: 1219.50068359375 -PRECURSORTYPE: M-H -FORMULA: C59H96O26 -Ontology: -INCHIKEY: RYHDIBJJJRNDSX-JINWQKPISA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)(C)CC5C6=CCC7C8(C)CCC(OC9OCC(O)C(O)C9OC%10OC(C)C(O)C(O)C%10O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007372; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -423.35999 110 -469.10001 1000 -603.34003 760 -748.84003 90 - -NAME: Rutilantinone -PRECURSORMZ: 427.1432868109809 -PRECURSORTYPE: M-H -FORMULA: C22H20O9 -Ontology: Tetracenequinones -INCHIKEY: RWCVSDKDFSVZNF-KRYGIPSASA-N -SMILES: O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(O)CC(O)(CC)C3C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.01999 1000 - -NAME: Rutilantinone -PRECURSORMZ: 427.1432868109809 -PRECURSORTYPE: M-H -FORMULA: C22H20O9 -Ontology: Tetracenequinones -INCHIKEY: RWCVSDKDFSVZNF-KRYGIPSASA-N -SMILES: O=C1C=2C=C3C(=C(O)C2C(=O)C=4C(O)=CC=C(O)C14)C(O)CC(O)(CC)C3C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -268.97 210 -292.98001 170 -294.97 200 -296.97 410 -322.98999 300 -324.01001 1000 -351.98999 270 -355.01999 760 - -NAME: Glycocholic Acid -PRECURSORMZ: 464.3764452253069 -PRECURSORTYPE: M-H -FORMULA: C26H43NO6 -Ontology: Glycinated bile acids and derivatives -INCHIKEY: RFDAIACWWDREDC-FRVQLJSFSA-N -SMILES: O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -402.28 1000 - -NAME: Glycocholic Acid -PRECURSORMZ: 464.3764452253069 -PRECURSORTYPE: M-H -FORMULA: C26H43NO6 -Ontology: Glycinated bile acids and derivatives -INCHIKEY: RFDAIACWWDREDC-FRVQLJSFSA-N -SMILES: O=C(O)CN=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -288.20999 100 -349.29001 90 -369.29999 110 -382.23001 1000 -384.26001 440 -384.37 60 -402.26999 880 - -NAME: Glutathione -PRECURSORMZ: 306.1263157771184 -PRECURSORTYPE: M-H -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -242.05 100 - -NAME: Glutathione -PRECURSORMZ: 306.1263157771184 -PRECURSORTYPE: M-H -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.95 100 -176.92999 80 -209.98 110 -253.98 1000 - -NAME: Brazilein -PRECURSORMZ: 283.09900470112643 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Indanes -INCHIKEY: PGERTGWKXFAEFR-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(OCC3(O)C2C=4C=C(O)C(O)=CC4C3)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007401; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -144.94 340 -265 1000 - -NAME: Brazilein -PRECURSORMZ: 283.09900470112643 -PRECURSORTYPE: M-H -FORMULA: C16H12O5 -Ontology: Indanes -INCHIKEY: PGERTGWKXFAEFR-UHFFFAOYSA-N -SMILES: O=C1C=CC=2C(OCC3(O)C2C=4C=C(O)C(O)=CC4C3)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -144.85001 390 -239 490 -265 1000 - -NAME: Cystine -PRECURSORMZ: 239.10388003262605 -PRECURSORTYPE: M-H -FORMULA: C6H12N2O4S2 -Ontology: Cysteine and derivatives -INCHIKEY: LEVWYRKDKASIDU-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CSSCC(N)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -167.03999 150 -211.03 450 - -NAME: Cystine -PRECURSORMZ: 239.10388003262605 -PRECURSORTYPE: M-H -FORMULA: C6H12N2O4S2 -Ontology: Cysteine and derivatives -INCHIKEY: LEVWYRKDKASIDU-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CSSCC(N)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -167.03999 150 -181 60 -211.03 450 - -NAME: Bisanhydrorutilantinone -PRECURSORMZ: 391.1723968505859 -PRECURSORTYPE: M-H -FORMULA: C22H16O7 -Ontology: Tetracenequinones -INCHIKEY: DIAOGWYBBJCPAD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C2C=C3C(=O)C=4C(O)=CC=C(O)C4C(=O)C3=C(O)C2=CC=C1CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -319.13 180 -359.04999 650 -361.04999 1000 -376.07001 260 - -NAME: Bisanhydrorutilantinone -PRECURSORMZ: 391.1723968505859 -PRECURSORTYPE: M-H -FORMULA: C22H16O7 -Ontology: Tetracenequinones -INCHIKEY: DIAOGWYBBJCPAD-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C2C=C3C(=O)C=4C(O)=CC=C(O)C4C(=O)C3=C(O)C2=CC=C1CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -303 70 -304.01001 410 -305.01001 100 -332.04001 1000 -359.04999 50 -361.04999 80 - -NAME: Punctaporonin B -PRECURSORMZ: 251.07954205964742 -PRECURSORTYPE: M-H -FORMULA: C15H24O3 -Ontology: -INCHIKEY: FCUGGFFHQXNXJN-UCWKZMIHSA-N -SMILES: OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -163.03999 140 -175.08 60 -189.11 210 -197.00999 990 -206.99001 890 -221.03999 1000 - -NAME: Punctaporonin B -PRECURSORMZ: 251.07954205964742 -PRECURSORTYPE: M-H -FORMULA: C15H24O3 -Ontology: -INCHIKEY: FCUGGFFHQXNXJN-UCWKZMIHSA-N -SMILES: OCC1=CC=CC(O)(C)CCC2(O)C1CC2(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -140.98 50 -159.00999 100 -164.94 1000 -189.08 50 -197.00999 670 -206.99001 600 -221.03999 670 - -NAME: Shikimic Acid -PRECURSORMZ: 172.98018409465922 -PRECURSORTYPE: M-H -FORMULA: C7H10O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N -SMILES: O=C(O)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007417; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -92.83 1000 - -NAME: Shikimic Acid -PRECURSORMZ: 172.98018409465922 -PRECURSORTYPE: M-H -FORMULA: C7H10O5 -Ontology: Shikimic acids and derivatves -INCHIKEY: JXOHGGNKMLTUBP-HSUXUTPPSA-N -SMILES: O=C(O)C1=CC(O)C(O)C(O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -92.79 140 -110.81 480 -142.86 1000 - -NAME: 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-Yl)-6-Oxo--10,10-Dimethylbicyclo[7: 2: 0]Undecane -PRECURSORMZ: 303.18640079138413 -PRECURSORTYPE: M-H -FORMULA: C18H24O4 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: HIFLEGNWVFLGLY-UHFFFAOYSA-N -SMILES: O=C1OC(=O)C(C1)C2C(=O)CCC3C(C(=C)CC2)CC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -215.11 180 -217.12 160 -257.17001 90 - -NAME: 2-Methylene-5-(2,5-Dioxotetrahydrofuran-3-Yl)-6-Oxo--10,10-Dimethylbicyclo[7: 2: 0]Undecane -PRECURSORMZ: 303.18640079138413 -PRECURSORTYPE: M-H -FORMULA: C18H24O4 -Ontology: Dicarboxylic acids and derivatives -INCHIKEY: HIFLEGNWVFLGLY-UHFFFAOYSA-N -SMILES: O=C1OC(=O)C(C1)C2C(=O)CCC3C(C(=C)CC2)CC3(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -203.09 70 -231.13 280 -257.17001 90 - -NAME: Podototarin -PRECURSORMZ: 569.6022827148438 -PRECURSORTYPE: M-H -FORMULA: C40H58O2 -Ontology: Diterpenoids -INCHIKEY: RFUVOURUUJLQSB-QFFMKFBWSA-N -SMILES: OC1=C(C=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C=4C=C5C(=C(C4O)C(C)C)CCC6C5(C)CCCC6(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -483.37 290 -497.37 1000 -539.44 230 -550.60999 180 - -NAME: Podototarin -PRECURSORMZ: 569.6022827148438 -PRECURSORTYPE: M-H -FORMULA: C40H58O2 -Ontology: Diterpenoids -INCHIKEY: RFUVOURUUJLQSB-QFFMKFBWSA-N -SMILES: OC1=C(C=C2C(=C1C(C)C)CCC3C2(C)CCCC3(C)C)C=4C=C5C(=C(C4O)C(C)C)CCC6C5(C)CCCC6(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -455.29001 120 -483.35001 70 -497.37 1000 -511.39999 660 -525.40002 290 -539.44 230 -550.60999 180 - -NAME: Pantethine -PRECURSORMZ: 553.2774832589286 -PRECURSORTYPE: M-H -FORMULA: C22H42N4O8S2 -Ontology: Beta amino acids and derivatives -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -127.82 1000 -274.54001 140 - -NAME: 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether -PRECURSORMZ: 483.2372562184053 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Naphthopyrans -INCHIKEY: WJHQHAFOOMOTBJ-MSHADUKESA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -311.14001 110 -365.25 170 -379.17999 320 -437.23999 70 -439.23999 980 - -NAME: 3-Deoxo-3Beta-Hydroxymexicanolide 16-Enol Ether -PRECURSORMZ: 483.2372562184053 -PRECURSORTYPE: M-H -FORMULA: C28H36O7 -Ontology: Naphthopyrans -INCHIKEY: WJHQHAFOOMOTBJ-MSHADUKESA-N -SMILES: O=C(OC)CC1C2(C(=O)C(CC3=C4C=C(OC)OC(C5=COC=C5)C4(C)CCC32)C(O)C1(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -311.14001 110 -365.25 170 -379.17999 530 -407.26001 310 -439.23999 980 - -NAME: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid -PRECURSORMZ: 646.9681057400173 -PRECURSORTYPE: M-H -FORMULA: C32H40O14 -Ontology: -INCHIKEY: FLRUCNJMPLRHQE-WUKNDPDISA-N -SMILES: O=C(O)CC1C2(C)CC34OC5(OC6(C(O)C3(O)C2O)C7C(C(=O)OC(C8=COC=C8)C7(C)C(O)C(O)C6(O5)C14C)=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -473.17001 190 -533.23999 200 -586.20001 60 - -NAME: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid -PRECURSORMZ: 646.9681057400173 -PRECURSORTYPE: M-H -FORMULA: C32H40O14 -Ontology: -INCHIKEY: FLRUCNJMPLRHQE-WUKNDPDISA-N -SMILES: O=C(O)CC1C2(C)CC34OC5(OC6(C(O)C3(O)C2O)C7C(C(=O)OC(C8=COC=C8)C7(C)C(O)C(O)C6(O5)C14C)=C(O)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -345.73999 1000 -527.12 60 -567.96002 70 -586.20001 50 -603.27002 90 - -NAME: Gossypol -PRECURSORMZ: 517.2674560546875 -PRECURSORTYPE: M-H -FORMULA: C30H30O8 -Ontology: Sesquiterpenoids -INCHIKEY: QBKSWRVVCFFDOT-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -489.20999 1000 - -NAME: Gossypol -PRECURSORMZ: 517.2674560546875 -PRECURSORTYPE: M-H -FORMULA: C30H30O8 -Ontology: Sesquiterpenoids -INCHIKEY: QBKSWRVVCFFDOT-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(O)=C(C2=CC(=C(C(O)=C12)C3=C(O)C4=C(C=O)C(O)=C(O)C(=C4C=C3C)C(C)C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -231.05 160 -259.07999 130 -400.10999 270 -413.12 60 -428.07999 200 -443.19 330 -461.14001 200 -471.19 440 -487.26001 50 -489.20999 1000 -499.17999 980 - -NAME: Bergenin -PRECURSORMZ: 327.0752648247613 -PRECURSORTYPE: M-H -FORMULA: C14H16O9 -Ontology: Gallic acid and derivatives -INCHIKEY: YWJXCIXBAKGUKZ-HJJNZUOJSA-N -SMILES: O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -191.92 780 -234.02 150 -236.96001 1000 -291.06 60 - -NAME: Bergenin -PRECURSORMZ: 327.0752648247613 -PRECURSORTYPE: M-H -FORMULA: C14H16O9 -Ontology: Gallic acid and derivatives -INCHIKEY: YWJXCIXBAKGUKZ-HJJNZUOJSA-N -SMILES: O=C1OC2C(O)C(O)C(OC2C3=C(O)C(OC)=C(O)C=C13)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -150.06 80 -163.92999 670 -183.02 80 -191.92 780 -205.92 1000 -208.95 200 -222.03 190 -245.84 360 -291.06 60 - -NAME: Lithocholic Acid -PRECURSORMZ: 375.34011016845704 -PRECURSORTYPE: M-H -FORMULA: C24H40O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -319.29001 60 -329.29999 110 -355.31 230 - -NAME: Lithocholic Acid -PRECURSORMZ: 375.34011016845704 -PRECURSORTYPE: M-H -FORMULA: C24H40O3 -Ontology: Monohydroxy bile acids, alcohols and derivatives -INCHIKEY: SMEROWZSTRWXGI-HVATVPOCSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -319.29001 60 -329.29999 110 -355.31 230 - -NAME: Lapachol -PRECURSORMZ: 241.08187430245536 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Vitamin K compounds -INCHIKEY: CIEYTVIYYGTCCI-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -198.03 190 -213.00999 1000 - -NAME: Lapachol -PRECURSORMZ: 241.08187430245536 -PRECURSORTYPE: M-H -FORMULA: C15H14O3 -Ontology: Vitamin K compounds -INCHIKEY: CIEYTVIYYGTCCI-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(C(=O)C=2C=CC=CC12)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -205.07001 270 -213.00999 1000 - -NAME: Obtusaquinone -PRECURSORMZ: 253.09015880931508 -PRECURSORTYPE: M-H -FORMULA: C16H14O3 -Ontology: P-quinomethanes -INCHIKEY: LUZUAYAKZLCOCQ-BHHNFLQBSA-N -SMILES: O=C1C=C(OC)C(=CC=CC=2C=CC=CC2)C=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -221.07001 720 -225.07001 810 - -NAME: Obtusaquinone -PRECURSORMZ: 253.09015880931508 -PRECURSORTYPE: M-H -FORMULA: C16H14O3 -Ontology: P-quinomethanes -INCHIKEY: LUZUAYAKZLCOCQ-BHHNFLQBSA-N -SMILES: O=C1C=C(OC)C(=CC=CC=2C=CC=CC2)C=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -162.00999 190 -192.91 410 -221.07001 720 -225.07001 810 - -NAME: Gitoxigenin Diacetate -PRECURSORMZ: 473.28861177884613 -PRECURSORTYPE: M-H -FORMULA: C27H38O7 -Ontology: -INCHIKEY: FYZCUGVROGLOCP-ICIBFRGGSA-N -SMILES: O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -413.20999 1000 - -NAME: Gitoxigenin Diacetate -PRECURSORMZ: 473.28861177884613 -PRECURSORTYPE: M-H -FORMULA: C27H38O7 -Ontology: -INCHIKEY: FYZCUGVROGLOCP-ICIBFRGGSA-N -SMILES: O=C1OCC(=C1)C2C(OC(=O)C)CC3(OC(=O)C)C4CCC5CC(O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -325.25 60 -343.17999 180 -353.17001 200 -353.17999 50 -371.17001 430 -387.26001 80 -411.20001 160 -413.20999 1000 - -NAME: Deoxysappanone B 7,3'-Dimethyl Ether -PRECURSORMZ: 313.0978139241536 -PRECURSORTYPE: M-H -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: OFAYBXSZQCUARK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -295 1000 - -NAME: Deoxysappanone B 7,3'-Dimethyl Ether -PRECURSORMZ: 313.0978139241536 -PRECURSORTYPE: M-H -FORMULA: C18H18O5 -Ontology: Homoisoflavanones -INCHIKEY: OFAYBXSZQCUARK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -160.98 90 -161.92 1000 -282.07001 60 -295 80 - -NAME: Sappanone A Dimethyl Ether -PRECURSORMZ: 311.0959524972098 -PRECURSORTYPE: M-H -FORMULA: C18H16O5 -Ontology: Homoisoflavonoids -INCHIKEY: VCNDHJFYRZQMHX-KPKJPENVSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.07999 590 - -NAME: Sappanone A Dimethyl Ether -PRECURSORMZ: 311.0959524972098 -PRECURSORTYPE: M-H -FORMULA: C18H16O5 -Ontology: Homoisoflavonoids -INCHIKEY: VCNDHJFYRZQMHX-KPKJPENVSA-N -SMILES: O=C1C2=CC=C(OC)C=C2OCC1=CC3=CC=C(OC)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -281.06 890 -283.07999 590 - -NAME: Euparin -PRECURSORMZ: 215.05986720493863 -PRECURSORTYPE: M-H -FORMULA: C13H12O3 -Ontology: Benzofurans -INCHIKEY: OPUFDNZTKHPZHM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -171.07001 150 - -NAME: Euparin -PRECURSORMZ: 215.05986720493863 -PRECURSORTYPE: M-H -FORMULA: C13H12O3 -Ontology: Benzofurans -INCHIKEY: OPUFDNZTKHPZHM-UHFFFAOYSA-N -SMILES: O=C(C1=CC=2C=C(OC2C=C1O)C(=C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -96.96 510 -171.07001 150 - -NAME: Agelasine (Stereochemistry Of Diterpene Unknown) -PRECURSORMZ: 456.3129565669041 -PRECURSORTYPE: M-H -FORMULA: C26H40ClN5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: YBNXVKHEQXZPFB-XMMWENQYSA-M -SMILES: [Cl-].N=1C=NC2=C(C1N)[N+](=CN2CC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -412.29001 310 - -NAME: Agelasine (Stereochemistry Of Diterpene Unknown) -PRECURSORMZ: 456.3129565669041 -PRECURSORTYPE: M-H -FORMULA: C26H40ClN5 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: YBNXVKHEQXZPFB-XMMWENQYSA-M -SMILES: [Cl-].N=1C=NC2=C(C1N)[N+](=CN2CC=C(C)CCC3(C)C(C)CCC4(C(=CCCC43)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.12 260 -420.26001 1000 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.1040751139323 -PRECURSORTYPE: M-H -FORMULA: C19H14O5 -Ontology: Butenolides -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -249.06 1000 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.1040751139323 -PRECURSORTYPE: M-H -FORMULA: C19H14O5 -Ontology: Butenolides -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -234 1000 -249.06 770 - -NAME: Solidagenone -PRECURSORMZ: 315.2298473011364 -PRECURSORTYPE: M-H -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XDYGCIOWNPNVIH-ZYJPSCNZSA-N -SMILES: O=C1C=C(C)C(O)(CCC2=COC=C2)C3(C)CCCC(C)(C)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -220.10001 410 - -NAME: Solidagenone -PRECURSORMZ: 315.2298473011364 -PRECURSORTYPE: M-H -FORMULA: C20H28O3 -Ontology: Colensane and clerodane diterpenoids -INCHIKEY: XDYGCIOWNPNVIH-ZYJPSCNZSA-N -SMILES: O=C1C=C(C)C(O)(CCC2=COC=C2)C3(C)CCCC(C)(C)C13 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -177.13 250 -179.09 990 -206.12 900 -219.05 560 -271.10999 620 -297.19 270 - -NAME: Melatonin -PRECURSORMZ: 231.12206634521485 -PRECURSORTYPE: M-H -FORMULA: C13H16N2O2 -Ontology: 3-alkylindoles -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -144.95 1000 - -NAME: Quassin -PRECURSORMZ: 387.218843460083 -PRECURSORTYPE: M-H -FORMULA: C22H28O6 -Ontology: Quassinoids -INCHIKEY: IOSXSVZRTUWBHC-LBTVDEKVSA-N -SMILES: O=C1OC2CC3C(C=C(OC)C(=O)C3(C)C4C(=O)C(OC)=C(C)C(C1)C24C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -372.19 320 - -NAME: Bilirubin -PRECURSORMZ: 583.2943070355584 -PRECURSORTYPE: M-H -FORMULA: C33H36N4O6 -Ontology: Bilirubins -INCHIKEY: BPYKTIZUTYGOLE-IFADSCNNSA-N -SMILES: O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007553; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.13 370 - -NAME: Bilirubin -PRECURSORMZ: 583.2943070355584 -PRECURSORTYPE: M-H -FORMULA: C33H36N4O6 -Ontology: Bilirubins -INCHIKEY: BPYKTIZUTYGOLE-IFADSCNNSA-N -SMILES: O=C(O)CCC1=C(NC(C=C2N=C(O)C(=C2C=C)C)=C1C)CC=3NC(C=C4N=C(O)C(C=C)=C4C)=C(C3CCC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007554; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -241.13 430 -285.04999 1000 - -NAME: Kynurenine -PRECURSORMZ: 207.0811925615583 -PRECURSORTYPE: M-H -FORMULA: C10H12N2O3 -Ontology: Alkyl-phenylketones -INCHIKEY: YGPSJZOEDVAXAB-UHFFFAOYSA-N -SMILES: O=C(O)C(N)CC(=O)C=1C=CC=CC1N -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -145.95 1000 - -NAME: Juarezic Acid -PRECURSORMZ: 172.99992334702435 -PRECURSORTYPE: M-H -FORMULA: C11H10O2 -Ontology: Styrenes -INCHIKEY: FEIQOMCWGDNMHM-KBXRYBNXSA-N -SMILES: O=C(O)C=CC=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -110.97 480 - -NAME: Juarezic Acid -PRECURSORMZ: 172.99992334702435 -PRECURSORTYPE: M-H -FORMULA: C11H10O2 -Ontology: Styrenes -INCHIKEY: FEIQOMCWGDNMHM-KBXRYBNXSA-N -SMILES: O=C(O)C=CC=CC=1C=CC=CC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -110.97 480 - -NAME: Acetosyringone -PRECURSORMZ: 194.99989700317383 -PRECURSORTYPE: M-H -FORMULA: C10H12O4 -Ontology: Alkyl-phenylketones -INCHIKEY: OJOBTAOGJIWAGB-UHFFFAOYSA-N -SMILES: O=C(C1=CC(OC)=C(O)C(OC)=C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -162.94 1000 - -NAME: 4-Hydroxy-6-Methylpyran-2-One -PRECURSORMZ: 204.9727865480909 -PRECURSORTYPE: M-H -FORMULA: C6H6O3 -Ontology: Pyranones and derivatives -INCHIKEY: 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-FORMULA: C19H18O6 -Ontology: Rotenoids -INCHIKEY: WEJZLJFKUYPPDV-UHFFFAOYSA-N -SMILES: OC12OC=3C=C(OC)C=CC3C=C2C4=CC(OC)=C(OC)C=C4OC1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -267.98999 110 -311.01001 1000 - -NAME: ISOROTENONE -PRECURSORMZ: 393.20637766520184 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: DJDRQIXLFYUYAA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -175.97 640 -351.07999 1000 -364.04999 520 - -NAME: ISOROTENONE -PRECURSORMZ: 393.20637766520184 -PRECURSORTYPE: M-H -FORMULA: C23H22O6 -Ontology: Rotenones -INCHIKEY: DJDRQIXLFYUYAA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C3OC(=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007678; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -174.95 310 -293.10999 110 -317.14001 200 -321.04999 520 -352.16 80 -364.09 1000 - -NAME: ANTIMYCIN A (A1 shown) -PRECURSORMZ: 533.2132850060096 -PRECURSORTYPE: M-H -FORMULA: C27H38N2O9 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: ZVYMCLIDNNTNCL-GFRRLMGDSA-N -SMILES: O=C(OC1C(OC(=O)C(N=C(O)C=2C=CC=C(N=CO)C2O)C(OC(=O)C1CCCCC)C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -190.96001 130 -244.96001 1000 - -NAME: ANTIMYCIN A (A1 shown) -PRECURSORMZ: 533.2132850060096 -PRECURSORTYPE: M-H -FORMULA: C27H38N2O9 -Ontology: Acylaminobenzoic acid and derivatives -INCHIKEY: ZVYMCLIDNNTNCL-GFRRLMGDSA-N -SMILES: O=C(OC1C(OC(=O)C(N=C(O)C=2C=CC=C(N=CO)C2O)C(OC(=O)C1CCCCC)C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -160.87 1000 -190.94 220 -216.92999 550 -219 230 -373.16 110 - -NAME: FOLIC ACID -PRECURSORMZ: 440.1833068847656 -PRECURSORTYPE: M-H -FORMULA: C19H19N7O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N -SMILES: O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -396.12 1000 - -NAME: FOLIC ACID -PRECURSORMZ: 440.1833068847656 -PRECURSORTYPE: M-H -FORMULA: C19H19N7O6 -Ontology: Glutamic acid and derivatives -INCHIKEY: OVBPIULPVIDEAO-LBPRGKRZSA-N -SMILES: O=C(O)CCC(NC(=O)C1=CC=C(C=C1)NCC2=NC=3C(O)=NC(=N)NC3N=C2)C(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -174.91 540 -224.00999 320 -267.01001 140 -311 1000 -396.12 540 - -NAME: LEVODOPA -PRECURSORMZ: 197.98990908536044 -PRECURSORTYPE: M+H -FORMULA: C9H11NO4 -Ontology: Tyrosine and derivatives -INCHIKEY: WTDRDQBEARUVNC-LURJTMIESA-N -SMILES: O=C(O)C(N)CC1=CC=C(O)C(O)=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.79 1000 -134.84 820 - -NAME: SANGUINARINE SULFATE -PRECURSORMZ: 428.0528060913086 -PRECURSORTYPE: M-H -FORMULA: C20H15NO8S -Ontology: Quaternary benzophenanthridine alkaloids -INCHIKEY: VDZBWCCJLPCEQQ-UHFFFAOYSA-M -SMILES: O=S(=O)([O-])O.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -364.06 150 -384.13 110 -410.14001 190 - -NAME: SANGUINARINE SULFATE -PRECURSORMZ: 428.0528060913086 -PRECURSORTYPE: M-H -FORMULA: C20H15NO8S -Ontology: Quaternary benzophenanthridine alkaloids -INCHIKEY: VDZBWCCJLPCEQQ-UHFFFAOYSA-M -SMILES: O=S(=O)([O-])O.O1C=2C=CC3=C4C=CC=5C=C6OCOC6=CC5C4=[N+](C=C3C2OC1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -302.98999 1000 -364.06 70 -384.13 50 -410.14001 90 - -NAME: MITOMYCIN C -PRECURSORMZ: 333.13868243877704 -PRECURSORTYPE: M-H -FORMULA: C15H18N4O5 -Ontology: Mitomycins -INCHIKEY: NWIBSHFKIJFRCO-WUDYKRTCSA-N -SMILES: O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -272.01999 1000 - -NAME: MITOMYCIN C -PRECURSORMZ: 333.13868243877704 -PRECURSORTYPE: M-H -FORMULA: C15H18N4O5 -Ontology: Mitomycins -INCHIKEY: NWIBSHFKIJFRCO-WUDYKRTCSA-N -SMILES: O=C1C2=C(C(=O)C(N)=C1C)C(COC(=N)O)C3(OC)N2CC4NC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -227.97 1000 -242.00999 150 -268.13 60 - -NAME: POLYMYXIN B SULFATE -PRECURSORMZ: 1299.754646888146 -PRECURSORTYPE: M-H -FORMULA: C56H100N16O17S -Ontology: Polypeptides -INCHIKEY: HFMDLUQUEXNBOP-UHFFFAOYSA-N -SMILES: O=S(=O)(O)O.OC(=NC(C(O)=NC(C(O)=NC(C(O)=NC1C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCC1)C(O)C)CCN)CCN)CC(C)C)CC=2C=CC=CC2)CCN)CCN)C(O)C)CCN)CCCCC(C)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1095.76001 110 - -NAME: ALLANTOIN -PRECURSORMZ: 156.8793741861979 -PRECURSORTYPE: M-H -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -112.85 590 -138.91 590 - -NAME: ALLANTOIN -PRECURSORMZ: 156.8793741861979 -PRECURSORTYPE: M-H -FORMULA: C4H6N4O3 -Ontology: Imidazoles -INCHIKEY: POJWUDADGALRAB-UHFFFAOYSA-N -SMILES: N=C(O)NC1N=C(O)N=C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.78 1000 -138.91 120 - -NAME: BUTYL PARABEN -PRECURSORMZ: 193.08046679226857 -PRECURSORTYPE: M-H -FORMULA: C11H14O3 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: QFOHBWFCKVYLES-UHFFFAOYSA-N -SMILES: O=C(OCCCC)C1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.89999 460 - -NAME: BUTYL PARABEN -PRECURSORMZ: 193.08046679226857 -PRECURSORTYPE: M-H -FORMULA: C11H14O3 -Ontology: p-Hydroxybenzoic acid alkyl esters -INCHIKEY: QFOHBWFCKVYLES-UHFFFAOYSA-N -SMILES: O=C(OCCCC)C1=CC=C(O)C=C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.89999 460 - -NAME: BIOTIN -PRECURSORMZ: 243.0638209751674 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -155.98 670 -191.00999 1000 - -NAME: BIOTIN -PRECURSORMZ: 243.0638209751674 -PRECURSORTYPE: M-H -FORMULA: C10H16N2O3S -Ontology: Biotin and derivatives -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.98 130 -155.98 70 -165 370 -165.99001 1000 -197.10001 60 - -NAME: THEOBROMINE -PRECURSORMZ: 179.05190415815875 -PRECURSORTYPE: M-H -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C2=C(N=CN2C)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.05 200 -136.05 250 - -NAME: THEOBROMINE -PRECURSORMZ: 179.05190415815875 -PRECURSORTYPE: M-H -FORMULA: C7H8N4O2 -Ontology: Xanthines -INCHIKEY: YAPQBXQYLJRXSA-UHFFFAOYSA-N -SMILES: O=C1N=C(O)C2=C(N=CN2C)N1C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.05 200 -136.05 250 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.02589743477958 -PRECURSORTYPE: M-H -FORMULA: C8H11NO3 -Ontology: Pyridoxines -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -138.10001 210 -150 1000 - -NAME: ASCORBIC ACID -PRECURSORMZ: 175.02903902077978 -PRECURSORTYPE: M-H -FORMULA: C6H8O6 -Ontology: Butenolides -INCHIKEY: CIWBSHSKHKDKBQ-JLAZNSOCSA-N -SMILES: O=C1OC(C(O)=C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -101.01 270 - -NAME: ASCORBIC ACID -PRECURSORMZ: 175.02903902077978 -PRECURSORTYPE: M-H -FORMULA: C6H8O6 -Ontology: Butenolides -INCHIKEY: CIWBSHSKHKDKBQ-JLAZNSOCSA-N -SMILES: O=C1OC(C(O)=C1O)C(O)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007760; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -101.01 270 - -NAME: MUPIROCIN -PRECURSORMZ: 499.32374064127606 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -167.02 150 -189.05 90 -227.05 80 -263.07999 120 -307.10001 400 -445.23999 250 -451.20001 1000 - -NAME: MUPIROCIN -PRECURSORMZ: 499.32374064127606 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -127.01 90 -173.05 1000 -277.09 70 -469.23001 170 - -NAME: Neoglucobrassicin (1-Methoxy-3-indolylmethyl glucosinolate) -PRECURSORMZ: 477.047571182251 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007765; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -290.94 1000 - -NAME: Neoglucobrassicin (1-Methoxy-3-indolylmethyl glucosinolate) -PRECURSORMZ: 477.047571182251 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -290.94 1000 - -NAME: Quercetin -PRECURSORMZ: 602.655922288161 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -300.07001 740 - -NAME: Quercetin -PRECURSORMZ: 602.655922288161 -PRECURSORTYPE: M-H -FORMULA: C15H10O7 -Ontology: Flavonols -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.8 980 -256.98999 280 -273.01999 340 -300.07001 740 - -NAME: Rutin -PRECURSORMZ: 1218.8543950562837 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007775; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -607.22998 90 -609.14001 1000 - -NAME: Rutin -PRECURSORMZ: 1218.8543950562837 -PRECURSORTYPE: M-H -FORMULA: C27H30O16 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: IKGXIBQEEMLURG-NVPNHPEKSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -178.92 200 -608.13 410 - -NAME: Sinalbin (p-Hydroxybenzylglucosinolate) -PRECURSORMZ: 424.0699444395123 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -148.98 120 -200.95 200 -227.89 1000 -240.89999 370 - -NAME: Sinalbin (p-Hydroxybenzylglucosinolate) -PRECURSORMZ: 424.0699444395123 -PRECURSORTYPE: M-H -FORMULA: C26H44O9 -Ontology: Medium-chain fatty acids -INCHIKEY: MINDHVHHQZYEEK-HBBNESRFSA-N -SMILES: O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 35 -Comment: DB#=VF-NPL-LTQ007784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -121.85 170 -163.03 120 -200.95 130 -227.89 650 -245.89999 1000 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -369.13281 60 -395.11981 780 -447.14401 70 -465.15399 830 -466.15921 60 -627.20618 1000 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -343.11719 50 -369.1329 80 -395.12131 1000 -465.15411 340 -627.2049 80 - -NAME: (15S,16Z,17S)-16-ethylidene-4-hydroxy-15-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,10,14,20-tetraoxatetracyclo[21.2.2.1?,?.0??,??]octacosa-1(25),3(28),4,6,12,23,26-heptaene-11,19-dione -PRECURSORMZ: 627.2083 -PRECURSORTYPE: [M-H]- -FORMULA: C32H36O13 -Ontology: Macrolides and analogues -INCHIKEY: YRQNFHSTTZXQBU-HTVHDVGDSA-N -SMILES: O=C1OCCC2=CC=C(O)C(OC3=CC=C(C=C3)CCOC(=O)CC4C1=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)=C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -69.0343 210 -95.0497 140 -111.0073 90 -139.0014 50 -139.0385 300 -255.1011 80 -273.10849 60 -351.11981 90 -395.11761 1000 - -NAME: (19R)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.1914 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-WVGNTDMYSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -265.09839 470 -317.13071 230 -318.12381 120 -497.19269 1000 - -NAME: (19R)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.1914 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-WVGNTDMYSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -101.0257 50 -169.06841 90 -180.05341 60 -194.88879 70 -226.989 110 -265.09729 1000 -316.94421 50 -317.12631 540 -318.1333 240 -335.147 90 -337.14719 90 -349.1514 50 -350.87979 130 -402.1058 70 -462.98859 60 - -NAME: (19R)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.1914 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-WVGNTDMYSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -107.4896 60 -121.9135 70 -122.0257 200 -137.87309 120 -142.0703 80 -147.22681 50 -169.07269 400 -174.0528 100 -200.2263 80 -222.7177 80 -254.6779 60 -265.095 1000 -282.55939 110 -303.09189 50 -317.12091 130 -318.13 70 -376.91681 60 -386.10419 160 -421.6918 60 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -149.0582 730 -173.056 810 -174.0706 90 -202.02319 90 -217.0468 1000 -301.01291 70 -367.11929 240 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.5076 50 -134.0412 500 -149.06219 1000 -158.0421 100 -173.0658 230 -174.0739 60 -217.05119 50 -311.17819 110 - -NAME: (1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,4,6-trien-3-one -PRECURSORMZ: 367.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: ZIUSSTSXXLLKKK-KOBPDPAPSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=C(O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 187.7657751 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.813 80 -134.0387 1000 -136.03641 50 -158.0321 330 -164.83681 60 -202.0305 70 -239.0835 60 -311.16299 50 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.193 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -265.0965 460 -317.13229 300 -497.19421 1000 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.193 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -162.83501 60 -174.05321 60 -265.0979 1000 -317.12891 540 -335.13281 140 -409.20819 70 -450.99701 80 - -NAME: (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosa-2(10),4(9),5,7,15-pentaen-14-one -PRECURSORMZ: 497.193 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30N2O8 -Ontology: -INCHIKEY: LBRPLJCNRZUXLS-YTMAOMSOSA-N -SMILES: O=C1C2=COC(OC3OC(CO)C(O)C(O)C3O)C(C=C)C2CC4C=5NC=6C=CC=CC6C5CCN14 -RETENTIONTIME: -CCS: 211.9632671 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -102.95 100 -103.0261 80 -113.0194 70 -122.027 390 -142.24719 90 -147.9333 60 -160.8425 50 -169.07899 230 -174.1786 50 -183.0844 100 -194.6729 80 -195.0939 60 -222.11571 90 -225.9796 100 -235.0863 110 -236.08569 70 -237.1091 80 -264.07181 70 -265.09781 1000 -351.90219 70 -367.23541 90 -403.991 60 -407.0217 70 -469.58521 70 -472.5397 100 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.3418 1000 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -469.33099 100 -487.34171 1000 - -NAME: (1R,2R,4aS,6aS,6bR,10S,12aR,14bS)-1,8,10-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JPGOJQJBPLCRQP-YHJYJCICSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 224.7633713 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -71.0491 70 -393.3082 70 -405.31381 80 -407.33029 300 -423.32471 200 -425.34079 190 -427.31979 150 -443.34949 70 -469.3313 1000 -487.34131 890 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.33578 1000 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: Triterpenoids -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -485.32669 80 -503.33578 1000 - -NAME: (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: YCOKATFNRPZIIU-WQKMQOEMSA-N -SMILES: O=C(O)C12CCC(C)C(O)(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 223.194542 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -71.0516 80 -355.26041 60 -363.26321 120 -379.29721 340 -391.30042 260 -393.31021 120 -393.32339 70 -403.29681 250 -407.2908 130 -409.3096 960 -419.28671 70 -421.30731 420 -423.28329 140 -435.2879 80 -437.30121 60 -439.30811 80 -439.3259 60 -441.3363 110 -443.3136 240 -453.2981 910 -457.327 250 -485.32431 1000 -485.46381 60 -503.33551 980 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.61 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -230.0706 70 -1281.60986 1000 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.61 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -232.9097 80 -1281.60742 1000 - -NAME: (1R,2R,4S,5R,9R,10S,13R,17S,22S)-10-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R,5R)-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.0?,??.0?,??.0?,??.0?,??]tetracosan-22-yl acetate -PRECURSORMZ: 1281.61 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O29 -Ontology: -INCHIKEY: GNJUNLNJRMFETA-AGJGHFFWSA-N -SMILES: O=C(OC1CC(C)(C)CC2C34OCC12C(O)CC3(C)C5(C)CCC6C(C)(CO)C(OC7OCC(OC8OC(CO)C(O)C(O)C8OC9OCC(OC%10OC(CO)C(O)C(O)C%10O)C(O)C9O)C(O)C7OC%11OC(CO)C(O)C(O)C%11O)CCC6(C)C5CC4)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1281.60315 1000 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.1919 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O7 -Ontology: -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: 212.8339796 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -391.1817 130 -407.17841 70 -435.17169 120 -435.19229 50 -453.18951 1000 - -NAME: (1R,2R,4S,7R,8S,12R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.02,4.02,8.012,18]icos-13-ene-5,15,20-trione -PRECURSORMZ: 453.1919 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O7 -Ontology: -INCHIKEY: MAYJEFRPIKEYBL-DKBZVKCESA-N -SMILES: O=C1OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC534)C6=COC=C6)C2(C=C1)C -RETENTIONTIME: -CCS: 212.8339796 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 223 -26.6024 50 -33.1122 60 -43.0199 120 -46.9314 70 -58.0057 70 -63.0538 50 -67.0207 80 -76.3459 90 -88.2368 90 -93.7229 50 -94.0047 50 -97.0313 90 -103.0614 50 -104.5114 50 -107.0822 50 -109.2008 80 -123.0693 50 -130.96719 60 -145.2896 60 -145.78751 70 -147.3882 110 -147.71429 50 -149.0957 110 -149.1064 100 -153.0874 160 -163.07471 50 -163.0968 50 -163.11839 90 -164.1185 50 -164.54089 60 -165.1088 60 -170.86909 60 -171.0769 90 -175.0934 60 -177.1239 130 -179.3941 60 -180.0239 60 -180.73309 60 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-444.73981 100 -444.83359 180 -444.85651 100 -445.00491 110 -445.04929 260 -445.19339 80 -445.22879 150 -445.29739 150 -445.3555 110 -445.39761 130 -445.59741 110 -445.63901 320 -445.7092 320 -445.7533 110 -445.80371 160 -445.88931 170 -445.96011 140 -446.03149 90 -446.17191 170 -446.2627 140 -446.29901 80 -446.35849 90 -446.51321 100 -446.55719 100 -446.6059 160 -446.6662 140 -446.75101 140 -446.79001 250 -446.8208 140 -446.86371 180 -446.91949 150 -446.95831 130 -447.03781 90 -447.1991 90 -447.23819 140 -447.30499 80 -447.43961 120 -447.51111 90 -447.54309 90 -447.6088 160 -447.8501 100 -447.87289 90 -448.01129 210 -448.08691 120 -448.13031 100 -448.16571 110 -448.3912 110 -448.47461 190 -448.5253 200 -448.56561 120 -448.6723 120 -448.71078 90 -448.82349 170 -448.88971 70 -449.00519 210 -449.06409 130 -449.12439 150 -449.25711 130 -449.3334 140 -449.35629 80 -449.41019 80 -449.4465 200 -449.55511 100 -449.83179 260 -449.85889 190 -450.00571 120 -450.25711 100 -450.29459 100 -450.38699 110 -450.4187 120 -450.55969 150 -450.60709 140 -450.68329 180 -450.73569 130 -450.77051 70 -450.8078 180 -450.85709 210 -450.94809 140 -451.00131 110 -451.02649 140 -451.10049 180 -451.14459 200 -451.23529 130 -451.45239 160 -451.6113 80 -451.6582 110 -451.70129 140 -451.76651 190 -451.81979 80 -451.86899 120 -451.9631 200 -452.04279 160 -452.082 120 -452.13351 70 -452.16769 90 -452.21341 80 -452.27051 140 -452.3002 120 -452.3548 140 -452.44769 120 -452.52609 140 -452.6163 100 -452.68631 190 -452.73511 90 -452.76901 160 -452.80051 120 -452.84869 280 -453.2262 150 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2126 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -489.21078 1000 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3261 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -485.32629 1000 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3261 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -485.32959 1000 - -NAME: (1R,2R,5S,8R,14R,15R,16S)-16-hydroxy-1,2,14,17,17-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.7.0.0?,??.0?,?.0??,??]icosane-5,15-dicarboxylic acid -PRECURSORMZ: 485.3261 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O5 -Ontology: -INCHIKEY: WLCHQSHZHFLMJH-GAVPBTRYSA-N -SMILES: O=C(O)C1C(O)C(C)(C)C2CCC3(C)C(CCC4C5C(C(=C)C)CCC5(C(=O)O)CCC43C)C12C -RETENTIONTIME: -CCS: 214.0615466 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -423.32709 1000 -485.3284 760 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.2018 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: -INCHIKEY: FSTIKTPQGMHLFJ-ALAGATMKSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -122.7642 120 -161.1429 110 -187.18401 100 -260.44339 140 -293.07849 120 -396.76129 190 -420.63501 70 -461.2016 1000 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.2018 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: -INCHIKEY: FSTIKTPQGMHLFJ-ALAGATMKSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -113.0225 100 -239.92751 160 -250.01649 260 -251.9915 60 -331.04059 50 -347.18289 260 -403.17209 110 -418.61649 50 -457.7843 80 -458.34 80 -458.52811 50 -459.5336 60 -461.1994 1000 - -NAME: (1R,4R,7S,11E,15S,19R,20R,21S,22S,24R)-7,20,21,22,24-pentahydroxy-11,15-dimethyl-3,5,9,18,23-pentaoxatricyclo[17.3.1.1?,?]tetracos-11-en-10-one -PRECURSORMZ: 461.2018 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O11 -Ontology: -INCHIKEY: FSTIKTPQGMHLFJ-ALAGATMKSA-N -SMILES: O=C1OCC2(O)COC(OCC3OC(OCCC(C)CCC=C1C)C(O)C(O)C3O)C2O -RETENTIONTIME: -CCS: 205.2580993 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -101.0262 680 -107.191 70 -113.0213 1000 -121.024 70 -134.87489 410 -141.7251 120 -156.8819 650 -183.1244 130 -192.0672 50 -219.4928 100 -221.1765 210 -248.23039 70 -264.76639 150 -270.05219 250 -278.995 380 -287.8255 230 -301.96881 50 -312.0817 110 -322.7919 100 -367.61749 390 -381.0267 320 -391.63531 100 -395.11771 80 -423.991 190 -445.2804 440 -448.50699 110 -455.1236 200 - -NAME: (1R,7S,8E,9S,14S,15S,17R)-8-ethylidene-15-(1-hydroxypropan-2-yl)-17-methyl-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,6,12-trioxatricyclo[12.2.1.0?,?]heptadec-4-ene-3,11-dione -PRECURSORMZ: 541.2291 -PRECURSORTYPE: [M-H]- -FORMULA: C26H38O12 -Ontology: -INCHIKEY: NRVMCZSNPIHCNL-KJTZQEHHSA-N -SMILES: O=C1OC2CC(C(C)CO)C(COC(=O)CC3C1=COC(OC4OC(CO)C(O)C(O)C4O)C3=CC)C2C -RETENTIONTIME: -CCS: 235.571221 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6661 -25.1339 90 -25.2167 70 -25.3483 50 -25.3587 50 -25.4242 50 -25.4675 50 -25.5374 50 -25.8134 50 -25.8306 50 -25.8803 60 -25.9302 50 -25.9356 70 -25.9589 60 -26.0057 60 -26.1339 60 -26.1463 50 -26.2547 60 -26.3581 50 -26.4815 70 -26.5408 60 -26.5868 70 -26.6147 50 -26.6378 60 -26.7002 50 -26.7205 80 -26.7479 50 -26.7622 110 -26.8129 60 -26.9764 60 -26.9908 60 -27.1403 50 -27.2065 60 -27.6052 50 -27.6327 50 -27.6644 50 -27.7159 50 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(1s)-1,5-anhydro-1-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]-d-glucitol -PRECURSORMZ: 407.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O10 -Ontology: -INCHIKEY: BZYKNVLTMWYEFA-ZJKJAXBQSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=C(O)C=C(O)C(=C2O)C3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 104 -41.0051 50 -59.0227 60 -65.0042 440 -69.033 90 -69.0353 120 -69.056 60 -77.0364 80 -79.0162 170 -79.0197 100 -81.0358 280 -83.0135 90 -83.0169 330 -83.0459 50 -93.0365 1000 -93.0405 200 -95.0133 130 -95.0468 70 -95.0524 70 -97.0266 140 -97.0323 490 -97.0374 50 -101.021 50 -105.0303 100 -105.0386 60 -107.0127 400 -107.0182 60 -107.0426 60 -109.0263 70 -109.035 50 -117.0324 220 -117.0364 720 -117.0441 80 -121.0296 570 -123.0092 280 -123.0446 150 -125.0219 530 -125.0267 540 -125.0574 110 -133.0284 70 -135.03999 320 -135.047 410 -137.021 210 -137.0291 290 -139.04491 80 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(1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -749.44611 230 -793.43597 1000 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -587.39288 170 -749.44611 840 -750.44739 110 -793.43597 1000 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR)-10-[(2R,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: IIIOQVDDEWZCEQ-YKQGQIHISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(C)(C)C4CCC31C)C7C(C)C(C)CCC7(C(=O)O)CC2 -RETENTIONTIME: -CCS: 275.6380295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0144 90 -71.0129 70 -89.0251 80 -101.0247 150 -113.0247 60 -441.3363 150 -569.38397 130 -587.39337 930 -588.39587 90 -749.44629 1000 -750.45148 80 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.385 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -587.39838 1000 -631.39337 170 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.385 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -587.39111 1000 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 631.385 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: PUOQHFWXBKTHST-MPLMROMBSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 269.2813845 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -587.39801 1000 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -603.38861 1000 -604.39142 110 -645.39752 70 -765.44153 110 -809.43018 630 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -603.38843 1000 -604.3924 80 -645.39807 50 -809.4292 60 - -NAME: (1S,2R,4aS,6aR,6bR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: LDCLXZSKVDYDBF-NCWMSNPISA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: 275.3866068 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000116; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.0142 80 -89.024 50 -603.38831 1000 -604.3916 90 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000117; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.35181 1000 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.35181 1000 - -NAME: (1S,2R,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: WCGUUGGRBIKTOS-POPPTPIPSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 210.4625767 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.35211 1000 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.3418 1000 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000124; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.3414 1000 - -NAME: (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: JXSVIVRDWWRQRT-BEELBYNOSA-N -SMILES: O=C(O)C12CCC(C)C(C)C2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3880258 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000125; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.34052 1000 - -NAME: (1S,2R,4S,9R,10R,14S,15S,17S)-9-(furan-3-yl)-1-hydroxy-15-[(1R)-1-hydroxy-2-methoxy-2-oxoethyl]-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0,.0,.0,]octadecan-17-yl 2-methylpropanoate -PRECURSORMZ: 587.2498 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O11 -Ontology: -INCHIKEY: ADDLXGZBTXNVDS-OFNFSOOGSA-N -SMILES: O=C1OC(C2=COC=C2)C3(C)CCC4C5(OC5C6(O)C(=O)C4(C)C(C(O)C(=O)OC)C(C)(C)C6OC(=O)C(C)C)C3C1 -RETENTIONTIME: -CCS: 251.2008182 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3947 -26.8539 50 -27.6777 50 -29.476 50 -30.6776 50 -31.1487 50 -31.6443 50 -32.0342 50 -32.3665 50 -32.5662 60 -32.7133 50 -33.3653 50 -33.8786 50 -34.309 50 -34.5726 60 -34.696 50 -35.3477 50 -35.5604 50 -37.9714 60 -38.4748 60 -39.053 60 -41.2822 60 -42.786 70 -42.9992 50 -43.2818 50 -43.91 50 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120 -542.82251 110 -542.8736 350 -542.99658 200 -543.08429 110 -543.12921 140 -543.19092 90 -543.22351 160 -543.28101 140 -543.36121 150 -543.39203 150 -543.52252 160 -543.57397 120 -543.62811 140 -543.70691 120 -543.81049 120 -543.9538 270 -544.02808 250 -544.06238 130 -544.10651 130 -544.24792 130 -544.3266 160 -544.5069 110 -544.59619 150 -544.67548 140 -544.7309 130 -544.8288 120 -544.87439 150 -544.90863 100 -545.00769 120 -545.0871 130 -545.20563 140 -545.26569 110 -545.30499 240 -545.43268 120 -545.48389 170 -545.53918 110 -545.6496 130 -545.68762 100 -545.73077 120 -545.76721 110 -545.80389 110 -545.9942 140 -546.09949 110 -546.25159 150 -546.31012 110 -546.37988 150 -546.45312 170 -546.54523 150 -546.57428 160 -546.61243 130 -546.73901 140 -546.77692 170 -546.82489 200 -547.03607 110 -547.08557 120 -547.12152 130 -547.16742 90 -547.2019 150 -547.34741 320 -547.38507 110 -547.45288 150 -547.63092 130 -547.65973 130 -547.7135 140 -547.77087 180 -547.86823 180 -547.94202 130 -548.13269 100 -548.28259 110 -548.3349 170 -548.38397 150 -548.44269 190 -548.51251 160 -548.55847 120 -548.63818 100 -548.72333 170 -548.82123 200 -548.8692 230 -548.90833 100 -548.94928 130 -548.9964 130 -549.03778 170 -549.2276 110 -549.27521 130 -549.34583 410 -549.43579 200 -549.48029 110 -549.56281 130 -549.64392 110 -549.67603 90 -549.76782 150 -549.80737 110 -549.91577 100 -549.95227 100 -550.07898 120 -550.13623 190 -550.1886 120 -550.27039 140 -550.37872 220 -550.43872 230 -550.47491 110 -550.50378 120 -550.70258 260 -550.79651 170 -550.97498 150 -551.07617 120 -551.15332 130 -551.18939 130 -551.22821 140 -551.30188 210 -551.34491 100 -551.41528 250 -551.51398 140 -551.5556 220 -551.64838 190 -551.75482 100 -551.92078 170 -551.9939 140 -552.19452 210 -552.25848 170 -552.29871 160 -552.37762 120 -552.41888 110 -552.4834 150 -552.53619 100 -552.58313 210 -552.65802 130 -552.81171 120 -552.89319 90 -552.94812 190 -553.00092 140 -553.09369 100 -553.13342 130 -553.27051 230 -553.52692 150 -553.58142 250 -553.70697 130 -553.80292 100 -553.83972 160 -554.33142 110 -554.36401 130 -554.4613 220 -554.50159 270 -554.55121 110 -554.61932 100 -554.6795 190 -554.73621 100 -554.84302 120 -554.88141 220 -554.95361 190 -555.00238 120 -555.0509 160 -555.09802 120 -555.17688 200 -555.2384 100 -555.29541 160 -555.33783 180 -555.48932 120 -555.63147 90 -555.70728 110 -555.81128 100 -555.86121 120 -555.94397 110 -555.98041 160 -556.06677 210 -556.11761 250 -556.30072 170 -556.39331 160 -556.479 290 -556.58142 160 -556.64752 160 -556.68799 110 -556.72809 160 -556.92578 180 -557.05981 120 -557.13861 130 -557.17603 240 -557.22583 120 -557.3562 100 -557.39911 180 -557.48322 170 -557.52258 110 -557.75079 170 -557.87268 200 -557.93231 110 -557.9989 110 -558.0993 140 -558.17743 140 -558.24487 150 -558.29688 230 -558.4245 170 -558.54352 180 -558.65179 100 -558.70978 260 -558.80151 200 -558.88959 120 -558.9317 140 -558.97467 130 -559.02808 120 -559.07672 110 -559.2843 140 -559.38757 140 -559.4538 120 -559.50031 90 -559.62518 90 -559.66382 110 -559.75769 180 -559.84521 110 -559.96808 140 -560.02777 120 -560.17188 140 -560.21057 270 -560.29932 160 -560.37128 120 -560.41168 120 -560.46741 100 -560.51312 130 -560.54718 210 -560.5979 100 -560.72729 190 -560.92249 180 -560.96527 140 -561.06549 120 -561.14349 150 -561.21191 100 -561.37231 200 -561.41699 170 -561.46722 170 -561.5285 120 -561.57147 110 -561.63507 120 -561.69122 170 -561.82819 140 -561.94659 130 -561.99982 200 -562.04968 290 -562.13812 180 -562.25482 120 -562.3006 160 -562.35083 110 -562.49011 110 -562.54498 100 -562.78302 90 -562.83838 280 -562.90253 110 -562.98248 120 -563.10999 180 -563.18048 120 -563.32672 240 -563.41272 200 -563.45532 100 -563.57593 140 -563.62012 210 -563.68561 130 -563.75299 120 -563.80902 160 -563.89301 110 -563.9903 110 -564.03131 120 -564.09528 330 -564.13928 130 -564.29163 180 -564.32617 100 -564.37073 110 -564.47247 150 -564.5282 100 -564.63251 160 -564.71338 180 -564.81989 190 -564.88611 180 -564.97382 130 -565.07648 130 -565.211 160 -565.38348 150 -565.43781 200 -565.49579 140 -565.54541 190 -565.64618 110 -565.71588 310 -565.77979 270 -565.8299 100 -565.85742 110 -565.90472 150 -565.9873 100 -566.12457 120 -566.1778 140 -566.24988 100 -566.44098 120 -566.5603 250 -566.63409 120 -566.71729 130 -566.7608 100 -566.79779 120 -566.88953 100 -566.92218 150 -567.01422 150 -567.04413 120 -567.07709 370 -567.12762 110 -567.30011 180 -567.35278 250 -567.42151 190 -567.50281 160 -567.58032 150 -567.69818 110 -567.83582 150 -567.91119 160 -567.96582 100 -568.0025 160 -568.11157 140 -568.1817 100 -568.22729 140 -568.29309 120 -568.35883 160 -568.53632 170 -568.58441 150 -568.6308 120 -568.67041 100 -568.75549 190 -568.81927 90 -568.86359 140 -568.88409 130 -568.94031 160 -569.01581 110 -569.07031 150 -569.15649 240 -569.2641 110 -569.30029 110 -569.36639 130 -569.42719 160 -569.46869 150 -569.51031 110 -569.63171 100 -569.6745 180 -569.70331 100 -569.76721 90 -569.88647 160 -569.97357 290 -570.04279 110 -570.09137 160 -570.1311 100 -570.22241 130 -570.3111 160 -570.3869 170 -570.46588 160 -570.5249 290 -570.58173 100 -570.61938 130 -570.66241 120 -570.72638 110 -570.75568 90 -570.81677 190 -570.93988 330 -571.07971 320 -571.13458 100 -571.28021 200 -571.34381 190 -571.43799 110 -571.58319 160 -571.62433 160 -571.70831 180 -571.76038 130 -571.79712 110 -571.84998 190 -571.89539 140 -571.96222 200 -572.0376 210 -572.12061 100 -572.21918 110 -572.25647 160 -572.30518 170 -572.39642 160 -572.47961 250 -572.5578 160 -572.58759 100 -572.7218 140 -572.77258 100 -572.82501 130 -572.88843 230 -572.97559 130 -573.1059 180 -573.17657 190 -573.22522 340 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000141; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -446.2085 1000 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000142; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -446.2088 1000 - -NAME: (1S,3R,17S,19S)-3-hydroxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.0?,??.0?,??.0?,??.0?,??.0??,??]hexacosa-4,6,10,12,14-pentaene-24,26-dione -PRECURSORMZ: 446.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29N3O4 -Ontology: -INCHIKEY: PYHKDROAWLAEDE-VKAHWXPLSA-N -SMILES: O=C1N2CCCC32C(O)=NC14CC5(O)C6=CC=C7OC(C=CC7=C6N=C5C(C)(C)C4C3)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000143; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 59 -102.3593 80 -113.6283 260 -128.90311 60 -136.9039 160 -140.92329 50 -141.0533 80 -160.845 70 -164.06219 50 -164.9212 80 -165.0663 120 -174.0941 150 -175.1017 90 -183.0663 140 -189.12981 50 -192.8746 60 -198.0533 440 -200.91969 50 -209.12109 60 -211.09309 130 -213.08099 740 -214.0873 310 -226.08659 1000 -233.1286 70 -241.10451 160 -248.4548 60 -251.0923 130 -254.50951 170 -265.08521 110 -266.08691 110 -268.1409 100 -277.1221 60 -279.14169 70 -296.00439 50 -305.12091 100 -327.9035 70 -332.13571 50 -333.10211 50 -334.0657 70 -334.1098 90 -343.07541 60 -343.14828 60 -345.1275 80 -347.13379 50 -348.12869 220 -349.10989 180 -361.14969 100 -374.17819 50 -375.87949 90 -376.13159 360 -377.12939 400 -387.1593 150 -388.17929 140 -401.18439 290 -402.1799 200 -403.20261 130 -405.18979 80 -428.17841 160 -442.34149 50 -446.20749 630 - -NAME: (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 515.1189 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: KRZBCHWVBQOTNZ-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 246.8204516 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -191.0537 60 -353.08691 1000 -515.11798 320 - -NAME: (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 515.1189 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: KRZBCHWVBQOTNZ-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 246.8204516 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -135.0451 60 -179.03439 370 -191.05659 630 -353.08841 1000 - -NAME: (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid -PRECURSORMZ: 515.1189 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: KRZBCHWVBQOTNZ-PSEXTPKNSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 246.8204516 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000151; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.045 410 -161.021 50 -173.045 70 -179.03371 650 -191.0558 1000 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.1247 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: -INCHIKEY: AMOGMTLMADGEOQ-GJCYDYJKSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000158; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -321.13409 60 -383.13571 1000 -411.12619 70 -439.12549 370 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.1247 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: -INCHIKEY: AMOGMTLMADGEOQ-GJCYDYJKSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -113.022 90 -125.025 300 -141.0183 90 -180.2364 60 -259.13281 130 -277.14471 130 -303.12231 120 -321.13339 90 -365.11771 150 -383.13419 1000 - -NAME: (1S,3R,6R,7S,8S,9R,10S,13S,16S,17R)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0?,??.0?,?.0?,??.0??,??]nonadecane-5,15,18-trione -PRECURSORMZ: 439.1247 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O11 -Ontology: -INCHIKEY: AMOGMTLMADGEOQ-GJCYDYJKSA-N -SMILES: O=C1OC2OC34C(=O)OC5C(O)C(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 202.2129016 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -113.0253 500 -125.0247 1000 -141.0153 130 -175.11169 60 -177.08521 60 -179.10561 120 -191.03259 70 -191.1075 120 -202.05589 90 -231.1022 70 -259.13669 60 -285.11389 60 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.34171 1000 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -423.32581 60 -425.34189 140 -469.3306 60 -487.3418 1000 - -NAME: (1S,4aR,6aS,6bR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: XJMYUPJDAFKICJ-SEAQMCRASA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 222.8633713 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -58.0048 130 -58.0079 160 -375.29309 60 -377.2825 190 -389.27911 60 -391.27881 70 -391.29761 180 -393.30991 740 -394.3165 50 -405.314 330 -407.32831 450 -409.30969 110 -423.3248 1000 -423.43439 50 -424.3262 50 -425.3396 500 -441.33569 510 -467.3132 200 -469.31949 80 -469.3299 160 -487.33969 410 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.33578 1000 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -409.31039 70 -441.3356 120 -503.33578 1000 - -NAME: (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-ZIZFEDMCSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -363.2684 90 -377.26959 60 -379.2981 280 -391.2984 190 -393.30841 170 -403.29919 180 -409.30939 1000 -421.30789 410 -441.3338 220 -453.29919 410 -457.33121 320 -485.3251 70 -503.33578 190 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.33649 1000 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -441.33609 160 -485.3252 70 -503.33621 1000 - -NAME: (1S,4aR,6aS,6bR,9S,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IFIQVSCCFRXSJV-UFTBQYHPSA-N -SMILES: O=C(O)C12CCC3(C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C(O)C(C)(C)CC1)C -RETENTIONTIME: -CCS: 221.944942 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -58.0046 60 -225.16141 50 -327.20691 60 -343.2406 70 -359.272 240 -375.3046 440 -377.27951 130 -379.29901 190 -387.26501 60 -391.2952 160 -393.31421 510 -403.2991 430 -409.30859 720 -411.31989 70 -419.29059 60 -421.30939 920 -425.3049 170 -441.3356 900 -453.29831 240 -457.33081 1000 -485.32471 330 -503.33578 550 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0244 90 -493.17059 70 -537.15991 1000 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -161.02451 490 -179.0347 60 -323.0766 70 -493.17029 280 -537.16022 1000 - -NAME: (1S,4aS,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: AEBORMNUOJEQOL-OWDFILOBSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C=CC3=CC=C(O)C(O)=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.0508 60 -125.0608 60 -133.0298 170 -135.0446 120 -151.07651 80 -161.02451 1000 -179.0352 150 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1267 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.0469 50 -125.0576 90 -151.07401 230 -169.08369 270 -213.0735 300 -375.1264 1000 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1267 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -43.0162 60 -59.0122 330 -71.0126 150 -89.0218 340 -101.0203 130 -107.0476 330 -113.0212 90 -119.0293 90 -125.0575 530 -151.0732 1000 -169.08389 540 -213.07269 360 -375.12439 200 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 375.1267 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: VLCHQFXSBHIBRV-NJPMDSMTSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 182.3609724 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -43.0176 150 -59.0125 1000 -71.0118 260 -83.0482 140 -89.0214 80 -93.0317 70 -107.0472 380 -125.0576 210 -151.0737 290 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.0175 50 -495.14441 1000 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000201; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -107.0415 60 -125.055 160 -137.01801 350 -151.07001 290 -169.07961 210 -179.03 130 -209.03619 60 -213.06889 140 -239.0495 240 -281.05951 150 -375.12231 50 -451.15289 100 -495.14389 1000 - -NAME: (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 495.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O12 -Ontology: -INCHIKEY: IUXOFSAPFXGQID-KLZCBZFCSA-N -SMILES: O=C(O)C1=COC(OC2OC(COC(=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C4C1CCC4(O)C -RETENTIONTIME: -CCS: 214.8909389 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000202; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0083 70 -83.0438 60 -92.0232 90 -93.0286 470 -107.0438 430 -113.0157 70 -125.0546 310 -136.0072 80 -137.01781 1000 -151.03081 80 -151.0683 380 -179.02831 650 -239.0484 230 -281.06 50 - -NAME: (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 341.1976 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O6 -Ontology: -INCHIKEY: QFZISQBFEIXWDM-UTLPMFLDSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C -RETENTIONTIME: -CCS: 196.2514791 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000212; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -251.1665 60 -341.19839 1000 - -NAME: (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 341.1976 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O6 -Ontology: -INCHIKEY: QFZISQBFEIXWDM-UTLPMFLDSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C -RETENTIONTIME: -CCS: 196.2514791 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -151.1468 50 -205.19611 60 -207.17439 750 -217.1944 70 -231.1785 60 -235.2056 120 -249.18581 1000 -251.1647 980 -261.1839 110 -267.194 130 -279.1972 400 -293.17621 80 -297.20551 160 -311.18219 100 -323.18579 110 -324.18881 70 -341.1962 710 - -NAME: (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid -PRECURSORMZ: 341.1976 -PRECURSORTYPE: [M-H]- -FORMULA: C18H30O6 -Ontology: -INCHIKEY: QFZISQBFEIXWDM-UTLPMFLDSA-N -SMILES: O=C(O)C=C(C=C(C)CC(C)CCCCC(O)C(C(=O)O)CO)C -RETENTIONTIME: -CCS: 196.2514791 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -106.0857 70 -109.063 110 -111.0794 70 -118.9925 130 -119.0385 90 -120.0571 1000 -121.0557 250 -149.0965 60 -149.2982 80 -151.1494 70 -157.07021 170 -161.0963 70 -167.13409 70 -171.3111 140 -172.47639 60 -175.10699 110 -175.84219 60 -179.6701 50 -181.3118 60 -191.14079 60 -197.02969 120 -205.1752 120 -205.72549 120 -207.1752 230 -208.1765 170 -217.194 100 -225.086 150 -228.60201 160 -231.17661 410 -233.1913 230 -234.1947 110 -249.18069 440 -250.18919 170 -251.1657 80 -253.83881 60 -255.8172 170 -255.8676 150 -255.9362 170 -270.2088 70 -272.76181 70 -302.78809 50 -308.38351 70 -316.67599 70 - -NAME: (2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol -PRECURSORMZ: 753.6203 -PRECURSORTYPE: [M-H]- -FORMULA: C45H86O8 -Ontology: -INCHIKEY: MFQDKOXWQXOOAO-YAHSWYSTSA-N -SMILES: OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -753.61829 1000 - -NAME: (2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol -PRECURSORMZ: 753.6203 -PRECURSORTYPE: [M-H]- -FORMULA: C45H86O8 -Ontology: -INCHIKEY: MFQDKOXWQXOOAO-YAHSWYSTSA-N -SMILES: OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -753.6106 1000 - -NAME: (2E,6E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,34-triene-1,10,11,15,19,23,27,31-octol -PRECURSORMZ: 753.6203 -PRECURSORTYPE: [M-H]- -FORMULA: C45H86O8 -Ontology: Polyprenols -INCHIKEY: MFQDKOXWQXOOAO-YAHSWYSTSA-N -SMILES: OCC=C(C)CCC=C(C)CCC(O)C(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCCC(O)(C)CCC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -119.0305 70 -131.0305 110 -240.20441 60 -291.16891 70 -385.30301 90 -549.43842 70 -611.93402 70 -618.30737 80 -623.59113 90 -665.56207 90 -701.58752 80 -719.5965 60 -723.59418 70 -735.6189 320 -737.58081 90 -753.62738 1000 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -271.09879 1000 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -108.0225 180 -109.0304 70 -135.00929 1000 -271.09921 550 - -NAME: ANGOLENSIN (R) -PRECURSORMZ: 271.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: CCOJFDRSZSSKOG-SNVBAGLBSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)C(C2=CC=C(OC)C=C2)C -RETENTIONTIME: -CCS: 180.576773 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.0217 1000 -135.00729 50 -136.0162 220 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0721 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -140.011 600 -155.0343 1000 -286.04501 80 -301.0704 340 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0721 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -140.0112 1000 -155.0343 540 -165.9879 100 -286.0491 80 - -NAME: (2R)-5,8-dihydroxy-2-(2-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0721 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: NJUWLUPGDQOJCR-GFCCVEGCSA-N -SMILES: O=C1C2=C(O)C=C(OC)C(O)=C2OC(C=3C=CC=CC3O)C1 -RETENTIONTIME: -CCS: 182.9843311 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.9997 400 -112.0151 150 -117.0316 120 -119.0502 200 -139.0051 70 -140.0119 1000 -188.08681 80 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -221.0811 60 -233.0834 120 -251.0939 1000 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000249; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -109.0285 50 -164.01221 350 -165.05499 50 -176.0123 180 -179.0372 110 -191.0361 200 -203.037 50 -206.05811 590 -209.0443 120 -218.05791 140 -221.08141 570 -233.0827 1000 -249.07809 110 -251.09309 880 - -NAME: (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 251.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16O5 -Ontology: -INCHIKEY: MFMBOHMTFYYVAI-SSDOTTSWSA-N -SMILES: O=C1C=2C(OC)=CC(O)=C(C2OC(C)C1)CCO -RETENTIONTIME: -CCS: 167.5266091 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -103.0135 60 -104.0267 530 -108.022 860 -111.0451 50 -115.0172 140 -119.0277 50 -120.0205 180 -121.028 90 -123.0445 180 -131.0092 70 -133.02679 90 -135.00369 120 -135.0419 230 -136.0179 1000 -147.0368 80 -148.0157 360 -149.0217 90 -162.99989 200 -164.0117 760 -175.0063 110 -176.01151 300 -191.03391 190 -203.0367 100 -205.0527 100 -206.0569 140 -217.05029 110 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.0248 110 -151.00349 130 -415.07959 320 -447.0733 50 -541.11169 1000 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -125.0242 350 -151.0042 300 -295.02301 90 -389.1033 130 -415.08221 1000 -435.06891 50 -447.0705 90 -541.11218 150 - -NAME: (2R)-8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: MXEIKUWMKSYEII-XRHWURSXSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1)C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.0552203 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -107.0137 130 -119.0499 230 -125.0251 770 -151.0045 380 -223.03709 60 -267.0296 80 -269.0452 260 -295.0282 1000 -297.03061 70 -309.0416 70 -389.1015 130 -415.08389 470 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.0245 1000 -177.0195 370 -217.05099 100 -285.03979 70 -303.0509 720 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -57.0352 100 -125.0245 1000 -149.0251 160 -177.0199 270 -217.05029 90 - -NAME: (2R,3R)-2-(2,6-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 303.051 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O7 -Ontology: -INCHIKEY: NBQYBZYBTNQEQG-LSDHHAIUSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C(O)=CC=CC3O)C1O -RETENTIONTIME: -CCS: 172.5961002 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -41.0048 70 -57.0355 1000 -65.0031 100 -77.0396 110 -79.0555 60 -81.0344 50 -83.0144 110 -121.0302 270 -123.0449 280 -125.0243 520 -130.0417 50 -133.02901 60 -149.02451 270 -165.0538 60 -175.03931 100 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -123.0435 60 -139.0399 250 -149.0239 280 -165.0188 220 -167.0349 380 -178.99809 110 -193.01421 330 -194.0213 70 -195.02921 390 -289.0712 1000 -299.0553 460 -317.06549 220 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -109.0291 80 -121.0289 150 -123.0444 190 -124.0166 220 -139.0401 850 -149.02431 600 -151.0367 50 -152.0117 120 -165.01961 630 -166.0267 210 -167.035 1000 -178.9991 380 -193.01089 50 -195.0303 130 -289.0701 230 -299.05609 110 - -NAME: (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: MRPJBTFHICBFNE-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 189.5662435 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -63.0237 100 -65.0034 130 -65.0064 50 -89.0033 70 -93.0332 70 -95.0139 100 -96.0209 160 -97.0282 120 -109.0281 120 -121.0289 150 -123.0449 140 -124.0165 1000 -137.0253 50 -138.03101 60 -139.03931 240 -151.0032 180 -152.01109 210 -165.0186 180 -167.0351 70 -178.9955 60 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000266; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -178.996 60 -273.0766 1000 -301.06979 110 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000267; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -124.0173 100 -139.0394 250 -151.0032 130 -152.01109 250 -164.0097 70 -165.019 290 -166.02721 180 -175.0407 70 -178.9993 320 -179.03619 60 -240.0417 80 -255.06551 50 -258.05179 120 -273.07639 1000 - -NAME: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: LZLGHWHSUZVUFZ-JKSUJKDBSA-N -SMILES: O=C1C2=C(O)C=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 184.5840311 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -63.0244 120 -65.0034 440 -83.0136 60 -89.0038 60 -91.0208 70 -93.031 60 -95.0115 80 -95.015 80 -96.0229 210 -97.029 180 -107.0135 80 -107.0224 70 -108.0191 140 -109.0288 60 -123.008 60 -124.0161 1000 -124.0645 50 -137.01939 50 -138.0356 90 -139.03551 70 -139.0419 120 -149.994 70 -151.00191 300 -152.00729 110 -152.01691 60 -165.01649 90 -178.99609 110 -211.0444 50 -240.04201 80 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: 180.2414432 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000272; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -270.0527 250 -285.07629 1000 - -NAME: (2R,3R)-3,7-dihydroxy-6-methoxy-2-phenyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: GUMFPOIJOXLCLA-JKSUJKDBSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2OC(C=3C=CC=CC3)C1O -RETENTIONTIME: -CCS: 180.2414432 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000273; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -94.0061 270 -96.0204 60 -122.0003 370 -123.0086 340 -124.0163 370 -149.9955 430 -151.0032 390 -152.0112 250 -165.0184 60 -178.9986 420 -224.04691 160 -242.05701 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-421.60541 130 -421.66461 100 -421.70599 70 -421.7261 80 -421.76501 160 -421.8053 90 -421.86029 80 -421.89069 80 -421.94489 70 -421.97009 70 -422.09851 70 -422.1311 80 -422.1731 140 -422.22699 70 -422.25839 80 -422.28461 90 -422.40561 100 -422.4295 100 -422.5477 70 -422.6456 150 -422.70361 170 -422.76129 210 -422.86911 130 -422.9483 130 -422.97961 80 -423.06409 80 -423.10001 120 -423.19299 80 -423.23639 120 -423.30011 170 -423.32779 120 -423.36929 100 -423.40421 120 -423.4718 90 -423.6181 140 -423.65659 130 -423.7926 100 -423.86429 140 -423.90021 110 -423.95081 120 -423.98911 120 -424.0639 90 -424.1402 140 -424.1694 80 -424.21631 100 -424.28448 80 -424.36591 80 -424.4126 140 -424.47672 80 -424.58191 140 -424.70959 200 -424.7764 70 -424.80319 110 -424.84409 120 -424.88321 80 -424.95779 70 -425.00131 170 -425.0643 140 -425.10541 70 -425.16751 80 -425.18661 100 -425.22311 100 -425.27359 80 -425.36429 190 -425.40091 80 -425.4783 120 -425.5654 80 -425.61249 170 -425.66391 160 -425.72211 130 -425.75351 90 -426.02841 80 -426.05371 120 -426.13419 190 -426.1741 100 -426.2179 190 -426.28961 180 -426.39319 100 -426.4838 80 -426.53821 110 -426.60519 100 -426.75571 190 -426.78479 70 -426.82471 80 -426.85089 260 -426.8902 290 -426.93869 90 -426.97141 310 -427.0126 150 -427.04019 160 -427.07379 130 -427.09631 110 -427.12439 170 -427.1539 200 -427.1864 180 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 427.161 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: -INCHIKEY: KVPBAPOAIIQDGQ-XXGVTNRTSA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 198.355375 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 440 -26.5541 70 -27.1612 50 -28.9971 50 -30.0405 60 -33.6734 60 -37.8976 80 -41.5152 60 -42.3569 60 -49.9046 50 -55.495 60 -59.0075 260 -59.0106 460 -59.0343 50 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90 -390.5675 60 -393.16989 60 -393.65961 60 -394.5033 80 -394.88861 60 -394.9581 60 -395.26959 60 -397.84631 60 -398.1337 50 -399.53009 60 -400.49051 50 -400.7948 50 -401.28751 60 -402.7905 50 -402.88049 50 -403.0549 60 -403.34641 60 -403.37369 60 -403.6553 60 -404.23981 60 -405.06921 60 -405.15311 50 -405.67581 80 -405.88031 70 -406.5264 50 -406.76981 50 -407.38971 60 -407.5524 70 -408.0137 60 -408.86841 50 -409.88449 50 -410.6918 70 -411.8302 50 -414.50821 50 -414.6015 60 -415.0975 70 -415.62009 60 -415.7374 80 -417.035 60 -417.18341 80 -417.4288 50 -417.91489 50 -418.2702 60 -420.13031 70 -421.71701 60 -422.4407 60 -423.02249 50 -423.12469 70 -424.60229 80 -424.892 60 -426.34131 60 -426.6937 70 - -NAME: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-(4-ethenylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol -PRECURSORMZ: 427.161 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O10 -Ontology: -INCHIKEY: KVPBAPOAIIQDGQ-XXGVTNRTSA-N -SMILES: OC1C(O)C(OCC2OC(OC3=CC=C(C=C)C=C3)C(O)C(O)C2O)OC(C)C1O -RETENTIONTIME: -CCS: 198.355375 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 112 -41.003 60 -59.0072 50 -59.0103 300 -59.0136 90 -71.0055 90 -71.0101 150 -71.0273 60 -71.427 70 -78.9465 50 -83.005 70 -83.8971 60 -85.0287 120 -88.4429 70 -88.8613 50 -93.0337 70 -97.0237 50 -97.3611 50 -101.016 50 -103.0344 70 -119.0394 230 -119.0444 1000 -119.0513 140 -119.0672 50 -119.0847 60 -119.1039 50 -119.1273 50 -120.0564 50 -124.844 60 -127.5026 70 -129.0479 60 -129.7522 70 -134.05969 50 -138.69839 50 -142.183 70 -142.92349 90 -144.02271 80 -144.769 50 -149.8945 50 -150.9231 50 -154.93359 60 -164.9529 60 -167.85519 50 -172.9567 60 -173.57381 70 -176.2709 80 -187.9911 50 -199.9104 50 -204.89799 60 -206.2155 60 -207.2093 60 -210.0757 50 -213.7495 50 -220.9762 60 -222.3824 50 -224.7963 50 -225.45399 60 -258.92349 50 -259.96771 50 -262.91339 50 -263.1217 50 -265.0481 80 -273.9339 50 -275.8364 60 -276.67599 60 -278.67551 60 -280.08411 50 -284.2814 70 -288.88351 50 -289.362 60 -290.82458 50 -292.78949 50 -292.82071 60 -298.66751 50 -304.51059 80 -308.1214 50 -316.43451 70 -318.18039 50 -323.3428 50 -327.79501 60 -332.43991 50 -334.85651 50 -339.73318 50 -340.33121 60 -342.2449 110 -342.2774 90 -342.35959 50 -343.0087 60 -345.51401 50 -351.5437 50 -356.28601 70 -362.81049 60 -370.54251 60 -382.27249 60 -383.6954 60 -385.75839 60 -388.20981 50 -388.49438 80 -396.03448 50 -396.95319 80 -397.40109 60 -397.82059 70 -402.54089 60 -407.94669 50 -408.6803 60 -408.86429 80 -414.94281 70 -416.39731 60 -422.84619 50 -424.01208 60 -424.06561 60 -425.27179 70 -425.54791 50 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -517.31561 60 -679.36823 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -517.31549 160 -679.36841 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: NZNHJGNBLPBNLU-YIKANFTBSA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)C(C)(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 258.9617117 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0153 70 -437.30469 210 -455.31561 460 -499.3045 80 -517.3158 1000 -518.31891 80 -559.32593 150 -679.36823 910 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -517.31549 50 -679.36829 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -517.31671 150 -679.36798 1000 - -NAME: (2R,3R,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 679.3699 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O12 -Ontology: -INCHIKEY: YXSQSVWHKZZWDD-GDSLHKPESA-N -SMILES: O=C(O)C1(C)C(O)C(O)CC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 249.9887117 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0149 70 -437.3038 250 -455.31479 230 -499.3056 140 -517.31628 1000 -518.31677 80 -559.32349 70 -679.36798 870 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.1141 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -137.024 60 -269.06699 50 -289.07239 1000 -421.11499 370 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.1141 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -137.02341 90 -245.0788 130 -289.07101 1000 - -NAME: (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 421.1141 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: JRAAEKBJXQXXBZ-DAJYORATSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 217.0547368 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -109.0284 1000 -121.0286 150 -122.0353 50 -123.0447 560 -125.0233 720 -135.0439 130 -137.0242 740 -139.0387 130 -145.0294 70 -149.0228 250 -151.03999 400 -159.0417 60 -160.04871 60 -161.0593 210 -163.0381 50 -164.01089 180 -165.01691 400 -167.03571 100 -175.0341 50 -175.07339 120 -179.03259 290 -187.0376 240 -188.04491 140 -202.0619 130 -203.0723 790 -205.0488 250 -221.08121 240 -227.0672 130 -245.08211 350 -247.0584 100 -289.06921 160 - -NAME: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 400.2133 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO5 -Ontology: -INCHIKEY: RUBLIKRGQGISNL-DXORJMCXSA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)C(O)CC54C -RETENTIONTIME: -CCS: 198.0935899 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -400.2128 1000 - -NAME: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 400.2133 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO5 -Ontology: -INCHIKEY: RUBLIKRGQGISNL-DXORJMCXSA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)C(O)CC54C -RETENTIONTIME: -CCS: 198.0935899 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -400.2132 1000 - -NAME: (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 400.2133 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO5 -Ontology: -INCHIKEY: RUBLIKRGQGISNL-DXORJMCXSA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)C(O)CC54C -RETENTIONTIME: -CCS: 198.0935899 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000309; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -148.03979 200 -149.0475 60 -163.0275 250 -176.0352 110 -177.04289 1000 -382.2005 50 -400.21161 380 - -NAME: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid -PRECURSORMZ: 451.248 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O5 -Ontology: -INCHIKEY: MEUCDRGPRSOAHE-BRUCSKOJSA-N -SMILES: O=C1C=C2C(C3=CC(O)=C(O)C=C13)(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC24C -RETENTIONTIME: -CCS: 215.1286438 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000319; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -451.24881 1000 - -NAME: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid -PRECURSORMZ: 451.248 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O5 -Ontology: -INCHIKEY: MEUCDRGPRSOAHE-BRUCSKOJSA-N -SMILES: O=C1C=C2C(C3=CC(O)=C(O)C=C13)(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC24C -RETENTIONTIME: -CCS: 215.1286438 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000320; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -436.22711 50 -451.25089 1000 - -NAME: (2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,14a-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid -PRECURSORMZ: 451.248 -PRECURSORTYPE: [M-H]- -FORMULA: C28H36O5 -Ontology: -INCHIKEY: MEUCDRGPRSOAHE-BRUCSKOJSA-N -SMILES: O=C1C=C2C(C3=CC(O)=C(O)C=C13)(C)CCC4(C)C5CC(C(=O)O)(C)CCC5(C)CCC24C -RETENTIONTIME: -CCS: 215.1286438 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -436.22391 1000 -451.24719 170 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: -INCHIKEY: IHOHGVDNDQTZGL-SHOHFCBWSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -485.17929 1000 -527.19 70 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: -INCHIKEY: IHOHGVDNDQTZGL-SHOHFCBWSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -399.18289 110 -409.13049 80 -426.1673 60 -441.19189 120 -485.1835 1000 - -NAME: (2R,7S,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.0?,?.0?,??.0??,??.0??,??]docosan-11-yl acetate -PRECURSORMZ: 527.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O10 -Ontology: -INCHIKEY: IHOHGVDNDQTZGL-SHOHFCBWSA-N -SMILES: O=C(OC1C(=O)C2(C)C(CCC3(C)C(OC(=O)C4OC423)C5=COC=C5)C67COC(=O)CC7OC(C)(C)C16)C -RETENTIONTIME: -CCS: 228.0713425 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 95 -109.0274 120 -109.0654 190 -121.0658 710 -122.0686 120 -123.0412 120 -123.0838 230 -133.0657 170 -134.03619 220 -135.0807 130 -137.0621 240 -139.0676 130 -143.0887 100 -145.071 100 -147.0778 200 -149.0585 650 -151.07829 260 -151.1019 160 -159.0777 110 -160.0556 250 -161.0575 730 -163.07739 190 -165.08121 110 -166.0618 90 -169.0844 90 -173.0685 90 -175.0851 250 -176.0856 110 -177.09731 240 -185.0927 130 -187.0914 160 -189.0824 210 -193.1235 550 -199.1059 120 -202.0918 130 -203.0929 230 -205.11681 170 -209.1028 90 -215.10741 180 -217.1122 100 -219.0934 190 -225.1277 150 -229.09351 110 -232.04649 110 -232.09979 100 -233.11391 190 -239.09019 110 -241.12041 110 -243.10609 260 -245.1221 90 -246.08771 100 -247.1031 270 -249.1299 120 -259.0939 620 -260.1456 100 -264.09769 230 -265.10919 90 -267.14471 170 -269.14871 180 -279.13501 140 -281.11609 210 -282.11871 100 -283.17249 150 -285.18329 120 -287.116 90 -291.13419 100 -293.10818 100 -293.15411 120 -294.12851 180 -295.16629 110 -297.14569 270 -304.13251 460 -305.1134 1000 -309.17581 160 -311.15781 280 -321.1423 130 -323.14111 130 -324.1398 140 -327.13901 100 -327.19061 90 -331.1113 150 -337.14331 120 -339.15771 690 -349.1517 120 -351.1868 90 -355.19751 120 -365.14771 230 -379.13989 180 -380.17511 130 -383.15161 230 -393.14099 340 -399.17599 170 -409.13571 190 -423.1792 350 -426.16681 830 -439.1843 130 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2651 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: Valine and derivatives -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -500.0184 120 -500.2529 1000 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2651 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -267.15231 90 -312.05551 90 -464.92941 70 -500.26721 1000 - -NAME: (2S)-2-[(2R,3S,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-methylbutanoic acid -PRECURSORMZ: 500.2651 -PRECURSORTYPE: [M-H]- -FORMULA: C28H39NO7 -Ontology: -INCHIKEY: JJWKFIISZGZPHY-PTNCSMPOSA-N -SMILES: O=C(O)C(N1C(=O)C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)C(O)CC54C)=C2C1)C(C)C -RETENTIONTIME: -CCS: 218.6255243 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -100.994 110 -101.4012 60 -123.0467 190 -125.8725 220 -142.9319 80 -149.93069 60 -157.347 60 -164.0304 50 -169.76469 110 -176.0265 520 -182.4514 130 -190.04849 160 -191.0612 130 -191.1084 300 -219.0849 200 -220.10291 170 -221.0979 70 -231.0854 280 -233.09531 350 -233.5101 50 -234.1051 420 -303.93329 130 -319.75391 70 -324.96899 100 -335.073 50 -394.255 210 -395.26019 260 -413.24591 300 -414.26691 200 -424.25879 100 -438.26981 230 -439.85361 80 -456.26999 1000 -456.9502 70 -457.28159 840 -469.6196 60 -482.80209 70 -500.2627 250 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1242 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -239.07001 1000 -401.12131 70 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1242 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239.0706 1000 - -NAME: (2S)-2-phenyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 401.1242 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O8 -Ontology: -INCHIKEY: HPMCYOSTTZQBAP-ZRWXNEIDSA-N -SMILES: O=C1C2=CC=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C=4C=CC=CC4)C1 -RETENTIONTIME: -CCS: 193.8099846 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -41.0014 90 -41.003 60 -91.0145 320 -91.0203 370 -91.0396 60 -92.0261 160 -109.0226 80 -109.0266 80 -120.0238 70 -135.0062 740 -135.0179 190 -135.06799 50 -135.08369 60 -148.0087 80 -148.01489 230 -161.02631 50 -169.0649 120 -171.0782 60 -195.07629 290 -195.0896 70 -197.0535 120 -197.05991 460 -197.1228 70 -211.06821 60 -239.069 1000 -239.07671 430 -239.1199 80 -239.1675 50 -239.28081 60 -240.07249 50 -255.2278 60 -324.69031 60 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1037 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -100.0039 170 -119.0496 350 -122.9617 200 -145.0304 360 -145.8261 110 -146.93719 200 -163.039 210 -206.04491 1000 -206.7708 50 -269.73761 50 -280.99091 50 -326.10431 400 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1037 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -119.0471 580 -119.3623 110 -134.05569 220 -145.0291 1000 -149.34441 130 -151.7675 100 -163.03481 430 -163.9174 140 -174.95151 600 -180.0639 420 -180.29201 50 -186.60361 100 -206.036 210 -208.62711 80 -211.78709 80 -211.9496 140 -279.97672 250 -301.3967 110 -302.0784 70 - -NAME: (2S)-3-(4-hydroxyphenyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propanoic acid -PRECURSORMZ: 326.1037 -PRECURSORTYPE: [M-H]- -FORMULA: C18H17NO5 -Ontology: -INCHIKEY: LEEDEKWKJVUWGA-AVFOEOQDSA-N -SMILES: O=C(O)C(N=C(O)C=CC1=CC=C(O)C=C1)CC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 179.9116972 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -101.6106 70 -107.0435 290 -117.0299 90 -118.0422 60 -119.0483 660 -119.6012 60 -133.0509 240 -133.8293 70 -145.0269 380 -180.0641 130 -238.8987 120 -290.84421 1000 -291.55469 50 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1716 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -579.16962 1000 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1716 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -295.06229 250 -313.07291 270 -343.08109 100 -415.10251 110 -459.12891 360 -579.17261 1000 - -NAME: (2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1716 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: HFSJWNXFQYKQNX-GTTIYPEBSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C=C3)C1)C4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -119.0508 280 -151.0018 50 -175.00481 590 -193.0159 160 -205.0108 50 -271.06281 130 -284.07129 100 -295.0618 1000 -312.06671 70 -313.07281 960 -325.06671 120 -337.07071 130 -343.08359 300 -459.12341 60 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1145 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -541.112 1000 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1145 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -229.05051 90 -311.0546 340 -351.0863 100 -395.07611 210 -541.11279 1000 - -NAME: (2S)-6-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-8-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 541.1145 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: YBDIZQWDBBOOFB-GOTSBHOMSA-N -SMILES: O=C1C=2C(O)=CC(O)=C(C2OC(C3=CC=C(O)C=C3)C1)C=4C(O)=CC=5OC(C6=CC=C(O)C=C6)CC(=O)C5C4O -RETENTIONTIME: -CCS: 252.7452203 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -119.0497 300 -143.0473 60 -145.0285 70 -163.00281 130 -165.0183 300 -187.0381 70 -190.9976 770 -205.0153 350 -207.0287 140 -217.0146 150 -229.0464 100 -231.02879 420 -249.03729 50 -257.00931 70 -283.0603 100 -309.0719 90 -311.0545 1000 -327.0798 60 -351.08661 330 -353.06451 90 -377.06589 80 -395.07141 100 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -541.11243 550 -542.1095 50 -703.16382 1000 -704.16742 70 -865.21582 260 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0225 60 -415.08011 70 -541.11243 1000 -542.11432 90 -597.1228 60 -703.16333 730 - -NAME: (2S,3R)-5-hydroxy-3-[(2S,3R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 865.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: RVPPNKOUWPOQRX-VAVPTQKHSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1C5C(=O)C6=C(O)C=C(OC7OC(CO)C(O)C(O)C7O)C=C6OC5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: 321.2938025 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -125.0242 690 -151.0041 240 -309.03931 410 -311.05069 60 -341.02551 130 -371.09131 360 -415.08231 580 -435.07141 230 -447.0679 160 -471.09299 170 -497.1221 130 -503.08279 210 -541.11261 1000 -541.25562 60 -541.31012 60 -542.11072 60 -577.13147 60 -597.12238 200 -703.16022 140 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -791.40588 1000 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -645.34662 140 -791.40503 1000 - -NAME: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol -PRECURSORMZ: 791.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C38H64O17 -Ontology: -INCHIKEY: IYTSQVVPSDQONH-BINIWEQPSA-N -SMILES: OCC1OC(OC(CO)C2(C)CC3=CCC4C(C)(C)C(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CC2)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -43.0208 70 -59.0136 490 -59.0168 80 -71.0143 500 -71.0205 50 -73.0261 120 -73.0311 80 -83.0164 60 -85.0252 110 -85.0292 120 -89.0226 320 -101.0236 1000 -103.0399 110 -113.0211 210 -113.026 90 -159.0273 120 -161.0448 410 -163.0554 50 -465.276 70 -483.29489 860 -483.37851 60 -627.33038 160 -629.34027 160 -645.3476 750 -645.55988 50 -646.35107 100 -791.40381 660 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 865.4566 -PRECURSORTYPE: [M-H]- -FORMULA: C45H70O16 -Ontology: -INCHIKEY: QNYOCAYOHKMFCQ-OLPWHGRMSA-N -SMILES: OC1C(O)C(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C2)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -865.44879 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 865.4566 -PRECURSORTYPE: [M-H]- -FORMULA: C45H70O16 -Ontology: -INCHIKEY: QNYOCAYOHKMFCQ-OLPWHGRMSA-N -SMILES: OC1C(O)C(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C2)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -719.39178 100 -865.45728 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 865.4566 -PRECURSORTYPE: [M-H]- -FORMULA: C45H70O16 -Ontology: -INCHIKEY: QNYOCAYOHKMFCQ-OLPWHGRMSA-N -SMILES: OC1C(O)C(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C2)OC(C)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -101.026 130 -103.0397 380 -111.0443 60 -143.032 60 -144.83 60 -145.0482 110 -163.0574 90 -205.0722 60 -573.32892 160 -702.37219 60 -719.40289 1000 -865.46472 480 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1225.5839 -PRECURSORTYPE: [M+H]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -147.06531 80 -309.12701 100 -325.10489 90 -413.3074 60 -431.315 370 -471.16351 270 -487.17471 60 -577.3515 60 -593.36182 500 -633.22552 110 -634.21088 120 -649.21887 50 -739.42328 120 -755.41528 220 -795.2691 260 -796.30261 80 -883.44238 50 -901.48999 60 -902.49152 110 -1063.5426 220 -1079.52905 80 -1145.59485 60 -1225.18604 90 -1225.58936 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1225.5839 -PRECURSORTYPE: [M+H]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -111.0329 50 -129.05389 60 -147.0576 60 -163.0527 80 -271.2001 50 -309.11551 200 -325.116 130 -431.31021 1000 -471.16422 290 -487.1582 70 -577.38623 60 -593.37 350 -594.3501 160 -633.22028 140 -739.40863 130 -755.39642 230 -779.26141 70 -795.25769 100 -902.49518 60 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1225.5839 -PRECURSORTYPE: [M+H]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -127.0377 100 -129.05161 250 -145.0461 50 -147.0619 240 -163.0547 50 -237.0732 60 -253.18739 100 -255.0813 60 -271.20349 60 -309.11951 270 -325.1087 70 -395.3006 60 -413.2991 470 -429.3017 60 -431.31039 1000 -575.3421 170 -593.36499 150 -739.4212 70 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1247.5636 -PRECURSORTYPE: [M+Na]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1247.56311 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1247.5636 -PRECURSORTYPE: [M+Na]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -1211.42163 100 -1247.55176 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1247.5636 -PRECURSORTYPE: [M+Na]+ -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -349.07501 50 -625.18622 60 -685.22369 60 -1247.56665 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.569 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1223.57056 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.569 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1223.56543 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-6-[(1'S,2S,4'S,5S,7'S,8'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 1223.569 -PRECURSORTYPE: [M-H]- -FORMULA: C57H92O28 -Ontology: -INCHIKEY: KSQDOQZKXFUZMV-NWRWIZDFSA-N -SMILES: OCC1OC(OCC2(OC3(OC4CC5C6CC=C7CC(OC8OC(CO)C(OC9OC(C)C(O)C(O)C9O)C(O)C8OC%10OC(CO)C(O)C(OC%11OC(CO)C(O)C(O)C%11O)C%10O)CCC7(C)C6CCC5(C)C4C3C)CC2)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1223.56812 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,4'S,7'S,8'R,9'S,13'R,14'R,16'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-14'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 705.3831 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O12 -Ontology: Steroidal saponins -INCHIKEY: IKSYBPLYPLDCSW-FOEIDLOLSA-N -SMILES: OC1COC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(O)C2)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -114.2936 60 -231.5022 90 -268.52881 120 -339.3457 120 -345.72571 60 -347.1319 380 -572.8609 390 -583.68848 80 -705.25537 50 -705.39069 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,4'S,7'S,8'R,9'S,13'R,14'R,16'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-14'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 705.3831 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O12 -Ontology: -INCHIKEY: IKSYBPLYPLDCSW-FOEIDLOLSA-N -SMILES: OC1COC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(O)C2)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000406; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -186.8282 110 -188.2514 470 -442.81812 130 -559.32617 60 -630.34711 60 -637.24939 80 -646.21741 60 -653.39142 90 -705.37 1000 - -NAME: (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1'S,2R,4'S,7'S,8'R,9'S,13'R,14'R,16'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0?,?.0?,?.0??,??]icosan]-18'-en-14'-oloxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol -PRECURSORMZ: 705.3831 -PRECURSORTYPE: [M-H]- -FORMULA: C38H58O12 -Ontology: -INCHIKEY: IKSYBPLYPLDCSW-FOEIDLOLSA-N -SMILES: OC1COC(OC2CC3=CCC4C(CCC5(C)C4CC6OC7(OCC(=C)CC7)C(C)C65)C3(C)C(O)C2)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000407; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -101.8079 140 -119.9494 350 -131.0322 550 -132.8678 70 -184.4435 240 -196.83231 770 -217.14799 410 -243.1792 360 -243.23531 60 -260.0647 100 -283.1001 670 -320.11981 80 -351.07471 220 -386.38589 250 -391.28329 340 -445.21069 320 -517.01648 190 -559.35248 90 -594.79352 820 -646.30359 550 -660.22119 1000 -661.68298 90 -675.30859 160 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -799.48291 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -475.37329 60 -637.42999 80 -799.48218 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 799.4849 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O14 -Ontology: -INCHIKEY: UZIOUZHBUYLDHW-KIOKIGKZSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CC4(C)C(CC(O)C5C(CCC54C)C(O)(C)CCC=C(C)C)C6(C)CCC(O)C(C)(C)C36)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 243.3212411 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -43.0182 60 -55.02 70 -59.0121 130 -59.0149 520 -71.0118 80 -71.015 530 -73.0274 250 -73.033 80 -83.0151 80 -85.0276 250 -89.0223 90 -89.0251 440 -99.0091 70 -101.021 370 -101.0242 680 -101.0465 60 -113.0239 720 -119.0329 190 -119.0375 50 -125.0155 50 -131.02811 50 -143.03259 100 -159.0262 50 -159.041 60 -161.04491 270 -221.0575 70 -221.06841 60 -391.2829 140 -457.36691 100 -475.3772 1000 -475.4505 70 -475.56339 50 -621.3811 60 -637.42969 470 -637.49762 100 -799.48273 750 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.49 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -783.4881 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.49 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.0235 70 -621.43018 70 -783.48822 1000 - -NAME: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(3S,5R,8R,10R,12R,13R,14R,17S)-12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 783.49 -PRECURSORTYPE: [M-H]- -FORMULA: C42H72O13 -Ontology: -INCHIKEY: RWXIFXNRCLMQCD-XXYKJBRESA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2OC3CCC4(C)C(CCC5(C)C4CC(O)C6C(CCC65C)C(O)(C)CCC=C(C)C)C3(C)C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 238.7992304 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 166 -43.0155 50 -43.019 150 -44.9965 110 -55.0203 70 -56.9969 110 -57.0323 70 -59.0119 430 -59.0186 190 -59.0437 100 -59.0676 50 -71.0115 630 -71.0153 100 -71.0332 50 -71.0499 90 -71.065 70 -73.0279 240 -73.0323 90 -81.5903 50 -83.0156 50 -84.9915 80 -85.0261 230 -85.0317 140 -85.052 80 -85.062 60 -85.9993 70 -87.0044 70 -89.0197 310 -89.0238 140 -89.0297 60 -95.011 90 -97.023 70 -99.0086 160 -101.0216 1000 -101.0259 360 -101.0332 60 -101.0512 70 -101.0775 60 -101.0961 70 -101.2784 50 -101.6696 50 -113.0186 300 -113.0256 630 -113.0494 50 -113.0694 110 -119.0308 210 -119.0355 70 -120.1044 50 -127.2634 70 -142.3679 50 -143.03909 50 -159.0209 90 -159.0276 100 -161.0347 90 -161.0426 330 -161.05099 90 -161.0686 70 -171.5843 60 -179.0502 70 -181.9742 50 -211.52609 60 -221.06841 140 -234.71471 50 -246.33611 60 -247.2489 50 -289.48071 50 -291.89719 50 -294.06631 50 -298.3631 50 -307.50391 50 -329.29501 60 -329.98541 60 -334.28091 50 -338.7594 50 -340.1813 50 -350.55499 50 -362.67749 50 -371.91919 60 -375.29141 120 -377.05789 50 -379.92181 50 -380.62381 50 -391.20099 50 -395.30081 60 -402.55371 50 -413.22269 60 -427.54291 50 -429.32809 50 -430.52899 50 -445.59341 50 -459.36899 330 -459.3844 260 -459.44489 110 -462.16989 60 -469.0224 60 -472.81161 60 -481.4238 60 -489.37561 60 -493.01221 70 -495.095 50 -521.25281 50 -530.24542 70 -534.39972 60 -537.34491 70 -539.68439 60 -543.79492 50 -550.5705 60 -552.77429 60 -553.2785 60 -560.29718 60 -561.6814 60 -567.95251 50 -584.94897 70 -589.57458 50 -596.10028 60 -600.13898 60 -601.54437 50 -602.40009 60 -604.45801 60 -610.40277 50 -612.76929 60 -615.62921 70 -621.41687 310 -621.43671 440 -621.48798 140 -621.54187 70 -621.60242 80 -622.35022 60 -622.52838 70 -624.7179 50 -626.01428 60 -627.88922 50 -637.52289 50 -640.55603 50 -643.10211 50 -647.32361 50 -647.56592 50 -648.2215 50 -651.40417 50 -661.71582 60 -662.61713 50 -663.89551 70 -671.8869 50 -672.97351 80 -682.32428 70 -682.56317 70 -697.97748 50 -702.97717 60 -712.8222 60 -722.38519 60 -726.57739 50 -730.8446 50 -733.70801 50 -736.70599 60 -741.56531 70 -743.1554 50 -745.53247 50 -753.1405 60 -757.224 60 -758.58862 60 -766.67218 70 -773.81818 60 -779.58771 50 -779.94891 60 -783.38 90 -783.48309 740 -783.53821 200 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.5491 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1175.54834 1000 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.5491 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1175.54773 1000 - -NAME: (2S,3R,4S,6aR,6bS,8aS,12aS,14bR)-2-acetyloxy-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 1175.5491 -PRECURSORTYPE: [M-H]- -FORMULA: C56H88O26 -Ontology: -INCHIKEY: WBCUTGOPTQFPJT-WQPNWDIZSA-N -SMILES: O=C(O)C1(C)C(O)C(OC(=O)C)CC2(C)C1CCC3(C)C2CC=C4C5CC(C)(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6OC9OC(CO)C(O)C(O)C9O)CCC43C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -501.32019 270 -1175.54749 1000 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 479.3014 -PRECURSORTYPE: [M-H]- -FORMULA: C27H44O7 -Ontology: -INCHIKEY: NKDFYOWSKOHCCO-MQMWGCQISA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CCC(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 215.8297248 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1876 -25.052 50 -25.5713 60 -25.6724 50 -25.8124 60 -25.871 60 -26.0428 50 -26.0868 60 -26.584 50 -26.8327 60 -26.9446 80 -27.086 50 -28.2313 70 -28.464 70 -28.8776 50 -30.5073 50 -30.6765 60 -31.0681 50 -32.3441 60 -32.4877 50 -32.5459 70 -32.9214 50 -33.0744 60 -33.8539 70 -34.544 50 -34.5982 60 -34.9561 60 -35.0519 60 -35.0891 50 -35.2895 60 -36.6231 50 -36.8042 50 -37.6964 50 -38.3361 100 -38.7311 50 -38.7381 50 -39.0312 90 -40.0007 50 -40.751 50 -41.0944 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260 -468.29449 80 -468.36969 540 -468.40509 80 -468.48859 240 -468.60019 250 -468.82501 170 -468.9537 260 -469.07999 170 -469.19299 70 -469.2417 100 -469.28571 90 -469.3779 90 -469.43741 130 -469.61029 260 -469.6373 180 -469.686 90 -469.80469 160 -470.11359 140 -470.1478 100 -470.21109 110 -470.26941 120 -470.33221 80 -470.52179 110 -470.5863 240 -470.77011 140 -470.80069 80 -470.8559 130 -470.94009 200 -471.0043 120 -471.03711 160 -471.0845 160 -471.1427 120 -471.19659 150 -471.31219 240 -471.4115 200 -471.51889 110 -471.5694 140 -471.67709 250 -471.71689 140 -471.8277 110 -471.91251 70 -471.98709 160 -472.0238 80 -472.10049 90 -472.12781 330 -472.18311 180 -472.23651 170 -472.44159 260 -472.4939 150 -472.6861 90 -472.75989 160 -472.96469 150 -473.0332 170 -473.14639 140 -473.28949 70 -473.34561 70 -473.46051 90 -473.5697 90 -473.59991 130 -473.66019 180 -473.70551 80 -473.79501 100 -474.1637 260 -474.4064 150 -474.48529 80 -474.6311 80 -474.69229 290 -474.87961 90 -474.9422 140 -474.98059 100 -475.01361 110 -475.08279 80 -475.1709 160 -475.2045 120 -475.63339 110 -475.68079 80 -475.76691 90 -475.7937 90 -475.8595 160 -475.9617 160 -476.056 190 -476.15869 160 -476.19049 100 -476.2482 270 -476.32169 230 -476.36859 120 -476.41461 80 -476.5571 80 -476.60669 100 -476.75031 150 -476.85049 70 -476.9631 120 -477.05289 110 -477.21359 90 -477.2605 110 -477.3548 90 -477.47009 80 -477.65479 120 -477.72089 100 -477.8858 190 -477.9574 180 -478.01541 80 -478.05869 280 -478.1261 90 -478.15631 90 -478.19461 80 -478.22421 80 -478.29739 170 -478.3287 230 -478.37231 200 -478.48569 100 -478.6745 170 -478.72281 190 -478.85959 240 -478.9057 80 -478.9747 70 -479.01721 130 -479.07541 190 -479.1123 70 -479.22009 180 -479.2821 100 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.1178 70 -319.1911 70 -493.31531 1000 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -97.0642 170 -173.1136 280 -173.1205 230 -173.161 60 -301.17401 130 -319.18011 130 -319.1947 130 -475.2977 50 -493.31561 1000 - -NAME: (2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one -PRECURSORMZ: 493.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C28H46O7 -Ontology: -INCHIKEY: IJRBORPEVKCEQD-WJUVRXFPSA-N -SMILES: O=C1C=C2C(CCC3(C)C(CCC23O)C(O)(C)C(O)CC(C)C(O)(C)C)C4(C)CC(O)C(O)CC14 -RETENTIONTIME: -CCS: 217.7343152 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 271 -31.3972 60 -31.4114 60 -41.0023 150 -43.0184 100 -45.605 50 -50.6543 140 -52.4391 60 -57.0322 50 -57.0366 100 -63.9042 50 -63.974 80 -65.2178 50 -71.0483 90 -71.0532 70 -72.0169 110 -78.1418 50 -78.9574 80 -84.1069 50 -85.0279 240 -85.0391 110 -85.0601 130 -85.0643 160 -87.0109 50 -91.7371 90 -97.0636 1000 -97.0707 420 -97.1118 70 -97.132 90 -99.2612 90 -101.0418 50 -102.1098 50 -106.2444 50 -111.0422 60 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-469.2196 60 -469.55579 50 -472.5538 50 -472.88 60 -475.96609 50 -477.26669 60 -477.7547 50 -478.57019 70 -480.30069 60 -482.76651 50 -484.72672 60 -485.40381 50 -485.48499 60 -485.93201 50 -485.98761 90 -491.66049 50 -491.72849 60 -492.89221 50 -493.31631 70 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -125.0241 330 -137.0226 70 -139.039 80 -165.019 140 -167.0349 100 -179.03419 180 -219.0658 130 -221.0452 70 -261.0762 100 -305.0661 1000 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000436; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -111.0447 140 -125.0242 1000 -137.0242 280 -139.03841 200 -164.0101 60 -165.01939 260 -167.0349 320 -177.0547 60 -179.0349 200 -203.03259 60 -204.0424 50 -219.0663 190 -221.0455 100 -305.06519 80 - -NAME: (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol -PRECURSORMZ: 305.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O7 -Ontology: -INCHIKEY: XMOCLSLCDHWDHP-WFASDCNBSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC(O)=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 169.6317111 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000437; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -53.038 50 -57.0348 420 -69.0347 100 -79.0165 60 -81.0321 80 -81.035 120 -83.0134 160 -93.034 190 -95.012 110 -95.049 140 -97.0289 180 -109.0293 540 -111.0453 200 -121.0305 80 -123.0075 150 -124.0164 180 -125.0238 1000 -137.0235 410 -138.0312 150 -139.03841 290 -161.0222 70 -164.00861 130 -175.0365 70 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -139.0403 460 -165.0204 60 -167.0345 80 -177.0191 220 -193.0144 140 -195.0293 60 -255.0663 80 -273.077 90 -289.07169 140 -299.05621 1000 -317.0661 360 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -71.0506 110 -97.0296 70 -121.029 80 -123.0444 70 -139.0403 1000 -149.0249 70 -151.0392 90 -165.02029 170 -166.02721 130 -167.03529 190 -175.04041 100 -177.01939 130 -193.0173 100 -213.0554 100 -231.0665 60 -255.0657 120 -289.07199 50 -299.05551 270 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one -PRECURSORMZ: 317.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O7 -Ontology: -INCHIKEY: KPCWWZLBHGSXPW-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 188.0482435 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000443; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -55.0194 80 -71.0508 1000 -77.0392 90 -79.0198 170 -97.0294 250 -109.0292 60 -121.0299 210 -122.0355 60 -123.0453 220 -138.0311 60 -139.03999 570 -149.02299 60 -150.03149 140 -151.0397 80 -165.0193 180 -166.026 50 -175.0407 50 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -109.0288 390 -121.0284 60 -123.0437 50 -135.009 200 -136.0159 80 -137.0248 90 -149.0238 310 -151.0401 80 -163.00349 660 -164.0121 50 -165.0188 180 -225.0562 160 -243.06689 60 -259.0607 670 -269.0452 1000 -287.0556 880 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000448; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -91.0185 80 -109.0293 1000 -121.0287 170 -123.0449 200 -135.0088 460 -136.0166 150 -137.02409 210 -149.0237 400 -151.0403 200 -160.0159 70 -163.0036 260 -165.019 50 -225.0547 190 -259.06161 130 -269.04489 190 - -NAME: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: FNUPUYFWZXZMIE-CABCVRRESA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1O -RETENTIONTIME: -CCS: 165.8320836 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -41.0033 190 -65.0396 500 -67.0187 170 -67.021 80 -91.0192 490 -93.0333 130 -108.0218 320 -109.0291 1000 -121.0281 150 -122.0375 80 -123.0443 240 -132.02251 100 -135.0081 250 -137.0224 60 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -125.0241 420 -151.0034 50 -152.0108 50 -180.0058 70 -201.05521 70 -243.06599 170 -259.06079 1000 -287.0556 920 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -57.035 80 -83.0141 80 -125.0241 1000 -151.0032 140 -152.01151 150 -173.0601 60 -177.0553 170 -201.0554 110 -215.07111 80 -243.0654 90 -259.06079 430 -287.05429 70 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 287.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O6 -Ontology: -INCHIKEY: PADQINQHPQKXNL-CABCVRRESA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1O -RETENTIONTIME: -CCS: 165.898684 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -41.004 170 -57.0352 1000 -63.0245 360 -65.0038 520 -81.034 110 -83.0139 390 -93.0337 70 -96.0219 110 -105.0332 90 -107.0132 120 -107.045 70 -124.0158 120 -125.0245 540 -130.0412 70 -131.0489 120 -133.0291 110 -134.037 70 -135.045 60 -151.00369 100 -177.05499 130 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000462; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -327.12369 350 -355.11829 1000 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -151.0768 80 -177.02 70 -177.0511 60 -193.0887 680 -219.0687 80 -220.07581 90 -269.11951 80 -283.13739 50 -311.13141 220 -327.12671 1000 -355.12189 260 - -NAME: (2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 355.1187 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O6 -Ontology: -INCHIKEY: IPWPEUJWMOPJDG-MOPGFXCFSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C3=CC=C(O)C=C3)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 197.530041 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 57 -105.0355 220 -105.0677 70 -107.0128 60 -107.0511 260 -107.0804 180 -109.0295 60 -109.0662 700 -121.03 190 -122.0354 80 -124.017 930 -125.0227 170 -125.0976 510 -131.05009 310 -133.06351 800 -134.03951 170 -135.0448 150 -136.0166 70 -137.02319 130 -138.0295 90 -149.02451 200 -149.05479 110 -149.0972 290 -150.0303 250 -150.0994 60 -151.0174 50 -151.0757 400 -152.01041 260 -156.0573 50 -157.06531 60 -159.04491 100 -159.0731 60 -161.02499 110 -161.0571 60 -163.0043 70 -165.0179 170 -166.02251 50 -173.0587 140 -175.0376 80 -175.0762 260 -176.0128 260 -177.022 870 -177.0498 620 -178.0289 220 -183.01131 60 -193.0869 1000 -199.0685 50 -201.0493 80 -203.0713 90 -205.05 160 -213.05341 70 -219.0648 210 -221.0826 80 -225.0563 60 -226.0623 60 -233.0816 80 -281.11401 60 -294.0491 90 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -139.0405 150 -165.01961 70 -167.0345 60 -175.0031 170 -193.0144 1000 -229.0493 60 -271.06021 100 -315.05051 190 -333.06039 80 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -121.0286 50 -137.0229 60 -139.03999 550 -165.0197 390 -166.0275 60 -167.03481 270 -175.0034 300 -191.034 100 -193.0139 1000 -229.0515 70 -271.05829 80 - -NAME: (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 333.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O8 -Ontology: -INCHIKEY: NZRLODDQFPZTPM-CVEARBPZSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC(C3=CC(O)=C(O)C(O)=C3)C1O)C -RETENTIONTIME: -CCS: 192.4401022 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -65.0029 60 -71.0503 1000 -77.0396 190 -79.0193 360 -81.0331 60 -93.0322 60 -97.0284 230 -97.0343 60 -109.0289 210 -109.0334 110 -119.0119 70 -121.0294 330 -123.0106 50 -124.0209 50 -137.02409 420 -138.02699 80 -139.0394 850 -147.0078 230 -165.0191 480 -166.0246 90 -167.034 170 -174.99879 100 -191.03239 160 -193.01289 250 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4752 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: Triterpene saponins -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -941.47278 1000 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4752 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -585.3764 110 -629.3667 70 -791.4129 60 -941.47382 1000 - -NAME: (2S,3S,4R,5R,6R)-6-[[(3R,6aR,6bS,8R,8aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 941.4752 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O19 -Ontology: -INCHIKEY: LXBKBIJODOOVOX-BYTYPUIPSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)CC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1OC8OCC(O)C(O)C8O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0139 170 -59.0165 70 -71.0159 90 -89.0236 410 -113.023 70 -585.37762 1000 -585.48712 60 -586.38672 60 -629.36627 610 -630.36627 60 -671.37433 120 -791.41602 170 -941.47241 660 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.3965 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -821.39532 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.3965 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -351.05331 70 -821.39563 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,6aR,6bS,8aS,12aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 821.3965 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-FPWVOTIESA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.0132 60 -113.0247 190 -193.0334 160 -351.05569 560 -821.39423 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -825.4256 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -825.42572 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: YQDXYGOKFNYKCJ-FIXUWSFMSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 266.2518418 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -75.0093 60 -113.0239 80 -487.34052 120 -601.37073 50 -619.383 60 -663.3717 80 -825.42603 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1087.49536 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1087.49463 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 1087.4967 -PRECURSORTYPE: [M-H]- -FORMULA: C52H80O24 -Ontology: -INCHIKEY: RPWKGRUCXRZSSG-HGHIBLDCSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OCC(O)C(O)C7OC8OC(C)C(OC9OCC(O)C(O)C9O)C(O)C8O)CCC54C)C2(C(=O)O)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 338.4335336 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -113.0235 80 -193.03439 350 -1087.495 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000489; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -809.43079 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -809.43048 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: RZQHWSDMLZHIRN-MCTPBCADSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 288.1166068 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -75.0074 60 -85.0288 50 -113.0225 80 -471.34521 60 -647.37762 110 -809.43073 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -941.50989 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -941.50922 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 941.5115 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: -INCHIKEY: PTDAHAWQAGSZDD-VJQGOKKYSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)CO)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 253.4477199 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -941.51038 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.7126 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1657.7085 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.7126 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1657.7113 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 1657.7126 -PRECURSORTYPE: [M-H]- -FORMULA: C75H118O40 -Ontology: -INCHIKEY: BLPOVXSGMJKRIA-QLCFHCATSA-N -SMILES: O=CC1(C)C(OC2OC(C(=O)O)C(O)C(OC3OCC(O)C(O)C3O)C2OC4OC(CO)C(O)C(O)C4O)CCC5(C)C1CCC6(C)C5CC=C7C8CC(C)(C)CCC8(C(=O)OC9OC(C)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9OC%11OC(C)C(OC%12OCC(O)C(OC%13OCC(O)C(O)C%13O)C%12O)C(O)C%11O)C(O)CC76C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -939.45477 70 -1657.71143 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000510; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -925.5141 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -925.51392 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 925.5166 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O17 -Ontology: -INCHIKEY: ISTWCKNDZOSMPU-VHPXJMBUSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 296.554599 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -509.39301 70 -925.51392 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -909.48322 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -909.48279 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: GGYFTLUVQMVCMN-LMQYYACCSA-N -SMILES: O=CC12CCC(OC3OC(C(=O)O)C(O)C(O)C3OC4OCC(O)C(O)C4OC5OC(C)C(O)C(O)C5O)C(C)(C)C2CCC6(C)C1CC=C7C8CC(C)(C)CC(O)C8(C)CCC76C -RETENTIONTIME: -CCS: 300.7274012 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.0242 70 -909.48322 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -939.49451 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -569.38428 120 -613.37231 70 -775.42511 80 -939.49463 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,12aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: LBHYRBPEXITYTN-SAYXODJOSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 319.706976 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000518; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0144 460 -89.0218 70 -89.0252 140 -101.0245 80 -103.0404 150 -119.0342 50 -569.38348 1000 -570.38739 100 -613.37231 480 -655.38019 50 -775.42572 180 -939.49451 440 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000519; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -793.43628 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -793.4364 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 793.438 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O14 -Ontology: -INCHIKEY: YOSRLTNUOCHBEA-SNRHWUJASA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC54C)C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 286.4780295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -75.0087 200 -85.029 80 -113.0232 80 -569.383 190 -631.38348 330 -793.43622 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -805.98407 60 -955.48901 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -805.98462 100 -955.48932 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-VPQYALDZSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -793.43597 200 -805.98401 120 -955.4895 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3852 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000525; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -631.38263 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3852 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -631.38177 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 631.3852 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O9 -Ontology: -INCHIKEY: IUCHKMAZAWJNBJ-DKAZIEIMSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 223.9402091 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -75.0058 210 -75.0097 140 -85.0282 170 -85.0316 140 -113.0202 120 -113.0248 130 -113.0294 50 -455.34979 390 -509.37659 50 -555.35541 60 -555.37939 80 -631.3833 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -909.48407 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000529; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -909.48419 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 909.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C47H74O17 -Ontology: -INCHIKEY: CLQAMCIMWDLXGK-RHAWMLQDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)C)C(OC7OCC(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 294.8674012 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000530; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -523.37701 100 -569.38092 60 -613.36902 60 -909.48383 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000531; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -939.49341 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -939.4942 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 939.4959 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O18 -Ontology: -INCHIKEY: HRDMCVCODUFPBQ-YULPUZKJSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC54C)C2(C)C)C(OC7OC(CO)C(O)C(O)C7O)C(OC8OC(C)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 324.476976 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0226 90 -523.3761 100 -613.3703 80 -939.49359 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -647.37799 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -647.37811 1000 - -NAME: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: DYFUVQSGLMQLRX-CGBUBQHTSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)O)CCC5(C)C4(C)CCC3C2(C)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 259.4494805 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -75.0089 160 -85.0296 140 -113.0239 200 -471.3461 230 -647.37817 1000 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.0834 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0252 980 -175.02451 510 -253.05009 1000 -429.0802 670 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.0834 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.0251 300 -253.0506 1000 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyoxane-2-carboxylic acid -PRECURSORMZ: 429.0834 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O10 -Ontology: -INCHIKEY: IDRSJGHHZXBATQ-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 220.9888449 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.05029 1000 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -113.0181 70 -189.1655 60 -212.201 80 -299.0546 1000 -474.95871 220 -475.0791 400 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -100.009 100 -154.0119 60 -284.03909 280 -299.05771 1000 - -NAME: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 475.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O12 -Ontology: -INCHIKEY: GVEZRDBRYNJUDQ-QSUZLTIMSA-N -SMILES: O=C(O)C1OC(OC2=CC=3OC(=CC(=O)C3C(O)=C2OC)C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 231.7925165 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -105.8597 70 -239.03281 230 -256.03531 80 -259.8674 60 -284.0354 1000 -285.0238 50 -359.47629 60 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000558; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04001 1000 -461.07059 960 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.03989 1000 - -NAME: (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: VSUOKLTVXQRUSG-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 200.5530305 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.0293 60 -151.0025 60 -285.03979 1000 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000573; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -123.0431 60 -151.0401 180 -153.05431 50 -177.0159 90 -209.0439 110 -221.0063 50 -331.082 240 -345.09698 170 -357.06879 150 -363.10709 480 -389.08649 300 -525.15808 280 -537.125 80 -569.14899 1000 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.0136 170 -89.0251 280 -101.0264 110 -113.0233 50 -119.0331 120 -123.044 430 -133.03149 50 -151.0397 1000 -153.0513 100 -153.0585 130 -165.05431 240 -177.01781 410 -183.06509 340 -193.01089 80 -195.02341 80 -195.032 150 -202.99561 160 -209.04469 560 -219.0285 60 -221.0078 220 -305.0611 80 -313.0675 80 -331.08099 760 -345.09949 240 -357.065 120 -357.07861 160 -363.1066 700 -389.0845 240 -525.14929 70 -569.14148 130 - -NAME: (2Z)-2-[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]acetic acid -PRECURSORMZ: 569.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O15 -Ontology: -INCHIKEY: XJDJODWHDUVAGF-SHKSAQAUSA-N -SMILES: O=C(O)C=C1C(OC=C(C(=O)OC)C1CC(=O)OCCC2=CC=C(O)C(O)=C2)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 233.1213998 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0142 370 -68.997 80 -71.0122 90 -81.0327 80 -89.0254 80 -101.024 230 -105.0315 60 -107.0504 100 -109.0291 60 -123.044 410 -133.0285 200 -149.02209 120 -151.03951 1000 -165.05431 200 -177.0184 260 -183.06419 270 -195.0253 50 -202.99631 70 -209.0421 110 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.0412 50 -329.06631 1000 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02499 70 -299.02121 960 -314.0451 1000 -329.0686 690 - -NAME: (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: LOVMOOUQHWMIHZ-RZNTYIFUSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC=3C=C(OC)C(O)=C(OC)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -199.0401 320 -201.0195 120 -215.0338 60 -243.03059 1000 -271.02591 640 -299.02069 170 - -NAME: (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 283.0614 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: HPSPCMSCDNHZJM-CHHVJCJISA-N -SMILES: O=C1C(OC2=CC(O)=CC=C12)=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 181.826606 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.03769 200 -283.06241 1000 - -NAME: (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 283.0614 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: HPSPCMSCDNHZJM-CHHVJCJISA-N -SMILES: O=C1C(OC2=CC(O)=CC=C12)=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 181.826606 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -211.04401 70 -240.04469 70 -268.04071 1000 -283.06381 160 - -NAME: (2Z)-6-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-1-benzofuran-3-one -PRECURSORMZ: 283.0614 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: HPSPCMSCDNHZJM-CHHVJCJISA-N -SMILES: O=C1C(OC2=CC(O)=CC=C12)=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 181.826606 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -132.02029 70 -135.0074 60 -156.0565 90 -183.0453 320 -184.05321 110 -195.0466 50 -211.04131 1000 -223.0419 60 -239.0345 280 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.6847 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1360.69055 1000 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.6847 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1360.68884 1000 - -NAME: (3,4,5-trihydroxyoxan-2-yl) (4aS,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[4-[4-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1360.6847 -PRECURSORTYPE: [M-H]- -FORMULA: C66H107NO28 -Ontology: -INCHIKEY: TYMLWHTURZQOOV-UCPXOUSQSA-N -SMILES: O=C(OC1OCC(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(COC8OC(C)C(O)C(OC9OCC(O)C(OC%10OC(C)C(O)C(OC%11OC(C)C(O)C(O)C%11O)C%10O)C9O)C8O)C(O)C(O)C7N=C(O)C)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -936.54419 70 -1360.698 1000 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -885.4834 1000 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -739.4245 50 -885.48358 1000 - -NAME: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside -PRECURSORMZ: 885.4853 -PRECURSORTYPE: [M-H]- -FORMULA: C45H74O17 -Ontology: -INCHIKEY: BCUDKRWNGQAFLF-GYMZVKDOSA-N -SMILES: OCC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC2OC4CCC5(C)C(CCC6C5CCC7(C)C6CC8OC9(OCC(C)CC9)C(C)C87)C4)CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 251.7994769 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0141 230 -71.0127 80 -71.0162 90 -85.0295 50 -89.0247 220 -101.0246 320 -103.0378 70 -113.0239 160 -119.0313 70 -143.03371 70 -159.02859 60 -161.0457 220 -305.08841 50 -577.37158 290 -723.4295 240 -739.42468 400 -885.4834 1000 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5673 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1087.56799 1000 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5673 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000616; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1087.56152 1000 - -NAME: (3?,5?,9?,16?)-16,23-Dihydroxy-13,28-epoxyolean-11-en-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-[6-deoxy-?-L-mannopyranosyl-(1->4)-?-D-glucopyranosyl-(1->3)]-?-D-glucopyranoside -PRECURSORMZ: 1087.5673 -PRECURSORTYPE: [M-H]- -FORMULA: C54H88O22 -Ontology: -INCHIKEY: QKBNQKFVZBEPIH-FXLKGUOQSA-N -SMILES: OCC1OC(OC2CCC3(C)C4C=CC56OCC7(CCC(C)(C)CC57)C(O)CC6(C)C4(C)CCC3C2(C)CO)C(OC8OC(C)C(O)C(O)C8O)C(OC9OC(CO)C(OC%10OC(C)C(O)C(O)C%10O)C(O)C9O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -101.0228 90 -155.96761 70 -509.17169 60 -617.39771 70 -779.44733 70 -925.52081 90 -941.50702 80 -1087.55774 1000 - -NAME: (3,5,9,16,18)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy--L-mannopyranosyl-(1->2)--D-galactopyranosyl-(1->3)-[-D-xylopyranosyl-(1->4)--D-glucopyranosyl-(1->2)]--D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6066 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: -INCHIKEY: PDCAFVYIKFVFFL-DNLKNMKDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1235.60474 1000 - -NAME: (3,5,9,16,18)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy--L-mannopyranosyl-(1->2)--D-galactopyranosyl-(1->3)-[-D-xylopyranosyl-(1->4)--D-glucopyranosyl-(1->2)]--D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6066 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: -INCHIKEY: PDCAFVYIKFVFFL-DNLKNMKDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1235.60669 1000 - -NAME: (3,5,9,16,18)-16-Hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy--L-mannopyranosyl-(1->2)--D-galactopyranosyl-(1->3)-[-D-xylopyranosyl-(1->4)--D-glucopyranosyl-(1->2)]--D-g lucopyranosiduronic acid -PRECURSORMZ: 1235.6066 -PRECURSORTYPE: [M-H]- -FORMULA: C59H96O27 -Ontology: -INCHIKEY: PDCAFVYIKFVFFL-DNLKNMKDSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CCC56OCC7(CCC(C)(C)CC57)C(O)CC64C)C2(C)C)C(OC8OC(CO)C(OC9OCC(O)C(O)C9O)C(O)C8O)C(OC%10OC(CO)C(O)C(O)C%10OC%11OC(C)C(O)C(O)C%11O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1235.60669 1000 - -NAME: (3?,8?,9?,14?,16?,17?,20?,22?)-Spirostan-3-yl 6-O-?-D-xylopyranosyl-?-D-galactopyranoside -PRECURSORMZ: 709.4169 -PRECURSORTYPE: [M-H]- -FORMULA: C38H62O12 -Ontology: -INCHIKEY: OSHZDTNWJYPSSP-WKGGGXJXSA-N -SMILES: 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-RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -763.4267 80 -781.42908 60 -823.44641 1000 - -NAME: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid -PRECURSORMZ: 823.4485 -PRECURSORTYPE: [M-H]- -FORMULA: C43H68O15 -Ontology: -INCHIKEY: IRXIEUDBDWXTTL-NKVVMBDVSA-N -SMILES: O=C(O)C(=CCCC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(OC5OC(COC(=O)C)C(OC6OCC(O)C(O)C6O)C(O)C5O)CCC74CC37CC(O)C12C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0116 60 -71.0129 130 -101.0216 120 -619.38263 340 -620.38068 50 -763.42273 480 -763.5116 50 -764.42493 60 -781.43579 640 -781.53241 80 -782.44 70 -823.44501 1000 - -NAME: (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: -INCHIKEY: ZLLQQKITWRWKTD-SPGJFGJESA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -224.0329 930 -239.0569 1000 - -NAME: (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: -INCHIKEY: ZLLQQKITWRWKTD-SPGJFGJESA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.03931 90 -152.047 80 -190.99989 60 -206.02229 50 -224.033 1000 -239.05479 80 - -NAME: (3R,4S)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 239.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12O6 -Ontology: -INCHIKEY: ZLLQQKITWRWKTD-SPGJFGJESA-N -SMILES: O=C1OC(C)C(O)C2=CC(O)=C(OC)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -105.0316 180 -107.0469 170 -109.0283 390 -117.0333 270 -119.0074 80 -121.0252 50 -123.0038 190 -123.0383 140 -124.0161 500 -135.0081 120 -137.02209 440 -145.03 290 -148.0144 150 -149.0155 80 -150.0316 90 -151.0403 1000 -152.00999 60 -163.0049 370 -165.0237 60 -177.01511 110 -178.02 60 -179.0024 150 -186.2538 80 -190.9976 330 -192.0061 120 - -NAME: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 407.2431 -PRECURSORTYPE: [M-H]- -FORMULA: C23H36O6 -Ontology: -INCHIKEY: BOZILQFLQYBIIY-PJXHJHJJSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 209.5946391 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.061 80 -305.17719 240 -407.24521 1000 - -NAME: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 407.2431 -PRECURSORTYPE: [M-H]- -FORMULA: C23H36O6 -Ontology: -INCHIKEY: BOZILQFLQYBIIY-PJXHJHJJSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 209.5946391 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.0598 1000 -305.1723 500 -323.02179 50 -407.24139 350 - -NAME: (3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid -PRECURSORMZ: 407.2431 -PRECURSORTYPE: [M-H]- -FORMULA: C23H36O6 -Ontology: -INCHIKEY: BOZILQFLQYBIIY-PJXHJHJJSA-N -SMILES: O=C(O)CC(O)CC(O)CCC1C(C=CC2=CCCC(OC(=O)C(C)CC)C21)C -RETENTIONTIME: -CCS: 209.5946391 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000644; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -101.0604 1000 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 384.2177 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO4 -Ontology: -INCHIKEY: ZSVLMDBFFSSVAK-WJYWFEJASA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)CCC54C -RETENTIONTIME: -CCS: 197.7405376 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -384.21841 1000 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 384.2177 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO4 -Ontology: -INCHIKEY: ZSVLMDBFFSSVAK-WJYWFEJASA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)CCC54C -RETENTIONTIME: -CCS: 197.7405376 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -384.21259 1000 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one -PRECURSORMZ: 384.2177 -PRECURSORTYPE: [M-H]- -FORMULA: C23H31NO4 -Ontology: -INCHIKEY: ZSVLMDBFFSSVAK-WJYWFEJASA-N -SMILES: OC1=NCC=2C=3OC4(CC3C(O)=CC12)C(C)CCC5C(C)(C)C(O)CCC54C -RETENTIONTIME: -CCS: 197.7405376 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -105.7288 60 -148.03799 400 -162.01511 60 -168.93401 70 -176.0365 130 -176.8615 80 -177.04021 1000 -280.47919 50 -384.2153 680 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2436 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -384.2186 130 -428.2453 1000 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2436 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -384.21811 110 -428.2446 1000 - -NAME: (3R,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one -PRECURSORMZ: 428.2436 -PRECURSORTYPE: [M-H]- -FORMULA: C25H35NO5 -Ontology: -INCHIKEY: ZHECNBLIOXZXBL-TVDJWTRXSA-N -SMILES: O=C1C2=CC(O)=C3C(OC4(C3)C(C)CCC5C(C)(C)C(O)CCC54C)=C2CN1CCO -RETENTIONTIME: -CCS: 205.3894324 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -176.0352 180 -177.0403 150 -190.05029 140 -191.05949 800 -220.0612 60 -221.0687 880 -384.21701 220 -428.24329 1000 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2592 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -323.259 1000 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2592 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -263.23749 60 -323.25891 1000 - -NAME: (3S)-5-[(1R,2R,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 323.2592 -PRECURSORTYPE: [M-H]- -FORMULA: C20H36O3 -Ontology: -INCHIKEY: KHCCSRVJJDOANA-ZOSGAXDSSA-N -SMILES: O=C(O)CC(C)CCC1C(O)(C)CCC2C(C)(C)CCCC12C -RETENTIONTIME: -CCS: 190.785216 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -57.0352 500 -69.035 170 -127.1129 1000 -247.2059 320 -261.22159 60 -263.23761 630 -279.26849 100 -323.25879 490 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.2276 1000 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -205.1595 50 -259.2063 100 -275.23779 150 -319.22729 1000 - -NAME: (3S)-5-[(1S,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: JJGYRVZPUJUFTR-DRWSLCSESA-N -SMILES: O=C(O)CC(C)CCC1C(=CC(=O)C2C(C)(C)CCCC12C)C -RETENTIONTIME: -CCS: 190.6595341 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -188.1183 60 -189.1282 1000 -205.1595 190 -259.20581 230 -275.23621 80 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0888 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -102.0346 90 -121.0294 1000 -137.0235 60 -159.0562 600 -175.0515 820 -224.0715 70 -238.08749 160 -252.06641 160 -266.08331 250 -309.0881 350 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0888 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000676; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -102.0351 500 -121.0299 1000 -159.05659 470 -175.0517 370 -223.063 60 -224.0719 140 -251.05881 70 - -NAME: (3S,3'R)-3'-(3-hydroxyphenyl)-4-methylspiro[1H-1,4-benzodiazepine-3,2'-oxirane]-2,5-dione -PRECURSORMZ: 309.0888 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14N2O4 -Ontology: -INCHIKEY: BDDNYDPRCCDQQJ-PBHICJAKSA-N -SMILES: O=C1C=2C=CC=CC2N=C(O)C3(OC3C=4C=CC=C(O)C4)N1C -RETENTIONTIME: -CCS: 182.9013129 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000677; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -102.0352 280 -118.0289 50 -121.0295 1000 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.1119 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000683; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -229.0479 110 -447.06479 290 -497.11011 50 -541.11133 1000 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.1119 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000684; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.0219 60 -217.013 80 -229.0497 1000 -243.00951 60 -269.043 140 -353.02319 110 -447.0733 280 -448.0751 230 -455.14221 60 - -NAME: (3S,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 541.1119 -PRECURSORTYPE: [M-H]- -FORMULA: C30H22O10 -Ontology: -INCHIKEY: WCAMADNGWUBZMH-ZBVBGGFBSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(O)C=C3)C1C4C(=O)OC=5C=C(O)C=C(O)C5C4C6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 239.5542203 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -143.0443 80 -145.02521 140 -161.0592 80 -229.0499 1000 -243.07001 50 -269.03159 50 -325.03299 80 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2176 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -865.21649 1000 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2176 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -609.1239 130 -703.16321 290 -771.1781 50 -865.22101 1000 - -NAME: (3S,4R)-7-hydroxy-3-[(3S,4R)-7-hydroxy-4-(4-hydroxyphenyl)-2-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydrochromen-2-one -PRECURSORMZ: 865.2176 -PRECURSORTYPE: [M-H]- -FORMULA: C42H42O20 -Ontology: -INCHIKEY: AYJLVEAOIKOWIP-DUKVQSBLSA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(C4=CC=C(O)C=C4)C1C5C(=O)OC6=CC(O)=CC(OC7OC(CO)C(O)C(O)C7O)=C6C5C8=CC=C(O)C=C8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -217.0135 200 -229.0502 800 -253.05161 100 -269.0463 110 -283.06201 170 -379.0665 210 -391.10239 1000 -415.07681 70 -447.07181 790 -497.12369 70 -541.11188 380 -609.12433 720 -703.16357 190 -771.1731 50 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -81.0352 60 -89.0211 70 -125.0236 420 -149.043 90 -151.07739 70 -195.0668 60 -489.15948 1000 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -81.032 150 -81.0363 220 -89.0203 180 -89.0244 110 -125.0233 1000 -125.0297 120 -149.04379 80 -151.0735 120 -195.0614 100 -489.15231 250 - -NAME: (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one -PRECURSORMZ: 489.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O13 -Ontology: -INCHIKEY: JNPXCTROEJQHKD-APAPHXOESA-N -SMILES: O=C1OCCC2C1=COC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C2C=C -RETENTIONTIME: -CCS: 216.1139202 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -53.0372 170 -53.0406 190 -59.0096 60 -59.0131 310 -69.0312 70 -71.0111 100 -73.0305 70 -81.03 140 -81.0348 1000 -81.0401 60 -81.0599 70 -81.0784 70 -89.023 170 -99.0021 80 -125.0218 450 -149.02451 70 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -825.42603 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -501.32031 120 -825.42578 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,12aS,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: LCQFYEBJTAIMPC-PVSIORMYSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C3CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC4(C)C3(C)CCC12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000706; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -483.3089 130 -501.31989 1000 -502.3241 70 -825.4259 670 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -501.32111 230 -663.37341 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -501.3205 760 -502.32559 60 -543.3302 50 -663.37311 1000 - -NAME: (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid -PRECURSORMZ: 663.375 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O11 -Ontology: -INCHIKEY: AWFZJSUJFSUBQU-FZEZCDDVSA-N -SMILES: O=C(O)C1(C)C(O)CCC2(C)C1CCC3(C)C2CC=C4C5C(O)(C)C(C)CCC5(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC43C -RETENTIONTIME: -CCS: 262.2615148 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -439.32001 140 -483.31039 180 -501.3208 1000 -502.32501 60 -543.3291 80 -663.3739 110 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -89.0229 60 -113.0192 60 -294.9631 60 -305.9964 50 -333.91739 50 -340.56009 60 -405.814 50 -466.75681 60 -502.63599 50 -545.91431 60 -604.82098 50 -605.34662 50 -638.04541 50 -651.25488 50 -694.69312 50 -695.31689 50 -710.3291 50 -734.7876 50 -767.12048 50 -786.19757 60 -818.39648 50 -823.33759 50 -827.0495 50 -828.6355 50 -842.53638 60 -856.0174 60 -863.46002 60 -868.29718 60 -871.3916 1000 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -29.3684 60 -43.0172 60 -72.9779 50 -79.3751 50 -101.0203 60 -146.00281 50 -161.0466 70 -179.07069 50 -220.2906 50 -331.48801 50 -381.2641 50 -459.07791 60 -523.1261 50 -547.29327 60 -580.3631 50 -609.14001 50 -641.52838 60 -662.41681 50 -691.33197 60 -704.21448 60 -709.33661 110 -711.60101 50 -713.40552 60 -737.36047 70 -776.52228 60 -784.2821 60 -784.74689 70 -858.46979 50 -858.66302 60 -863.50568 60 -864.03778 50 -871.17841 50 -871.39209 1000 - -NAME: (3S,5S,8R,10R,13R,14S,17R)-14-hydroxy-3-[(2S,3R,4R,5R,6S)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde -PRECURSORMZ: 871.3969 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O19 -Ontology: -INCHIKEY: WPNLWBRKPZXVGD-ZZOAZOMRSA-N -SMILES: O=CC12CCC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CC2CCC6C1CCC7(C)C(C8=CC(=O)OC8)CCC67O -RETENTIONTIME: -CCS: 263.3710698 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8351 -25.0324 80 -25.0527 70 -25.0582 80 -25.125 80 -25.1821 80 -25.222 90 -25.266 70 -25.5204 70 -25.566 70 -25.63 100 -25.6768 100 -25.696 80 -25.7871 90 -25.8767 110 -25.8949 90 -25.8974 70 -26.0116 90 -26.0447 70 -26.1338 70 -26.2313 80 -26.2458 80 -26.2699 100 -26.2902 80 -26.3046 70 -26.3313 70 -26.4049 90 -26.5847 80 -26.5883 80 -26.5943 70 -26.6553 80 -26.9079 70 -26.9572 80 -27.0805 70 -27.096 80 -27.1019 110 -27.1084 110 -27.2414 80 -27.2448 100 -27.2846 70 -27.3252 90 -27.3997 90 -27.4448 90 -27.4489 80 -27.5214 80 -27.593 100 -27.6298 90 -27.6418 100 -27.6644 70 -27.7771 130 -27.9631 70 -27.9735 70 -28.0072 80 -28.1189 130 -28.1406 70 -28.2443 100 -28.3171 110 -28.4474 70 -28.476 140 -28.5316 80 -28.6021 70 -28.6327 100 -28.6759 70 -28.7035 80 -28.7125 70 -28.8232 100 -28.9709 70 -29.0346 70 -29.0577 70 -29.33 70 -29.4391 100 -29.4604 80 -29.5416 80 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-870.96228 80 -871.06317 150 -871.21478 90 -871.34027 210 -871.39258 870 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.427 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -674.42889 1000 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.427 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -674.4256 1000 - -NAME: (4aR,5R,6aS,6bR,10S,12aR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 674.427 -PRECURSORTYPE: [M-H]- -FORMULA: C38H61NO9 -Ontology: -INCHIKEY: ZZVZUHRMTUSANL-XACBXLEPSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6N=C(O)C)C(C)(C)C5CCC4(C)C3(C)CC1O -RETENTIONTIME: -CCS: 262.8307737 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000721; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -100.0404 480 -101.0246 70 -112.0409 130 -142.0515 70 -154.05141 60 -202.0731 500 -612.42822 240 -628.42841 70 -674.43213 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -955.48962 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -749.44818 70 -805.9845 70 -955.4895 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: IMXVXFLNNGIIDL-DRHONXNKSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0131 50 -89.0234 80 -101.0235 110 -113.0231 60 -161.04539 50 -587.39362 600 -588.39899 60 -749.44592 680 -750.44971 70 -791.45691 50 -805.98309 120 -955.48871 1000 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -603.388 1000 -604.39001 90 -647.3772 130 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -603.388 1000 -604.3916 80 - -NAME: (4aS,6aR,6bR,10S,12aR)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid -PRECURSORMZ: 647.3801 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O10 -Ontology: -INCHIKEY: AXNXSFBKZQIMPF-RIBCLQTCSA-N -SMILES: O=C(O)C12C(=CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5O)C(C)(C)C4CCC31C)C6C(C)C(C)CCC6(C(=O)O)CC2 -RETENTIONTIME: -CCS: 248.9014805 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -603.3877 1000 -604.39221 70 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.3519 1000 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.3515 1000 - -NAME: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 455.3531 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: MIJYXULNPSFWEK-FQRDBSNUSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.702355 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -407.3288 60 -455.35199 1000 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.33649 1000 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.3364 1000 - -NAME: (4aS,6aS,6bR,8R,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 503.3378 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O6 -Ontology: -INCHIKEY: IDQVFXZQPGAVAM-LWWFSHPVSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 230.972242 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -503.33609 1000 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.34119 1000 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.34161 1000 - -NAME: (4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 487.3429 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O5 -Ontology: -INCHIKEY: RWNHLTKFBKYDOJ-IJDLJTCJSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 225.0323713 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -487.34109 1000 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4904 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000746; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -881.4892 1000 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4904 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -603.38782 70 -749.44647 70 -881.48993 1000 - -NAME: (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid -PRECURSORMZ: 881.4904 -PRECURSORTYPE: [M-H]- -FORMULA: C46H74O16 -Ontology: -INCHIKEY: IAGSHEHQJJTLLR-SAOPYPMHSA-N -SMILES: O=C(O)C12CCC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC7OC(C)C(O)C(OC8OCC(O)C(O)C8O)C7O)C(C)(CO)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 306.1314293 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.015 70 -89.0237 120 -127.0395 60 -423.32401 60 -471.34711 330 -585.37598 200 -603.38812 780 -604.3924 90 -731.4342 60 -749.44672 610 -750.45093 70 -881.48938 1000 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.182 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000755; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.14899 60 -387.1759 1000 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.182 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -355.15421 320 -387.18079 1000 - -NAME: (4E,8E)-10-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4,8-dimethyldeca-4,8-dienoic acid -PRECURSORMZ: 387.182 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: Terpene lactones -INCHIKEY: NEGCNVRPGPHOAR-CCLLZULESA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -173.0609 50 -187.0771 250 -191.03439 1000 -201.0903 150 -203.0341 410 -229.0836 60 -231.065 170 -245.0811 310 -311.15659 50 -355.14771 50 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 327.1241 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: HHNCJFKRMZDTHW-WZUFQYTHSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 183.4582166 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -327.1257 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 327.1241 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: HHNCJFKRMZDTHW-WZUFQYTHSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 183.4582166 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -121.029 80 -135.04491 90 -327.125 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 327.1241 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: HHNCJFKRMZDTHW-WZUFQYTHSA-N -SMILES: O=C1OC=2C=C3OC(CC3=CC2C=C1)C(OC(=O)C(=CC)C)(C)C -RETENTIONTIME: -CCS: 183.4582166 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -107.0479 60 -109.0291 50 -121.0302 110 -122.0324 90 -134.0381 780 -135.0451 1000 -138.92191 110 -145.0231 50 -148.05321 80 -149.06441 50 -161.0437 170 -162.0341 110 -174.0394 80 -175.0424 220 -185.0054 60 -189.0531 180 -199.07739 50 -203.0659 60 -205.09039 100 -217.0777 110 -256.65741 60 -271.1174 60 -299.12909 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.0243 90 -151.0031 140 -301.03519 1000 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -65.0016 50 -65.0039 90 -83.0137 170 -107.013 260 -125.0244 670 -147.00819 130 -148.0172 100 -149.0244 420 -151.0033 1000 -159.0426 60 -163.0029 210 -187.0396 100 -229.04939 130 -257.0434 50 -273.03891 80 -283.0231 80 -301.035 480 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: YXOLAZRVSSWPPT-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3O -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -41.0018 80 -41.0045 100 -57.0347 150 -63.0236 210 -63.0276 90 -65.0036 1000 -81.0322 50 -83.0143 630 -93.0308 70 -93.036 90 -107.0109 160 -107.0148 190 -119.0106 60 -121.0285 210 -125.0263 130 -145.0246 60 -145.0318 60 -147.0074 60 -148.0166 640 -149.0249 540 -151.0045 120 -159.0399 50 -159.0481 70 -163.0024 60 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -176.9794 220 -195.0802 110 -223.0222 220 -223.0751 1000 -223.10851 70 -223.1261 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 346 -25.0378 50 -27.318 50 -29.6814 50 -29.8239 50 -33.3053 50 -33.9426 60 -35.1935 70 -35.7727 50 -36.8624 60 -37.5616 50 -38.2802 60 -39.7459 60 -39.8357 50 -40.0497 60 -43.3617 50 -44.1702 60 -44.4073 50 -44.5153 70 -44.9972 100 -45.5983 60 -46.9253 60 -48.1124 70 -48.127 50 -48.7215 50 -49.1065 50 -50.6491 50 -51.9911 60 -53.3388 60 -53.8174 50 -54.8017 50 -54.9161 60 -55.2486 50 -58.5326 60 -59.0703 60 -59.1057 50 -60.3239 70 -61.2552 60 -62.8388 90 -62.8655 60 -62.9613 60 -64.4504 60 -65.3568 50 -65.3885 60 -66.5509 60 -66.7995 50 -67.3581 50 -67.3855 50 -68.6486 50 -69.7482 60 -70.1425 70 -70.6224 50 -71.319 50 -71.6543 60 -72.7482 60 -74.1117 60 -74.8233 50 -74.9904 270 -75.0035 140 -75.0263 60 -75.4129 70 -76.1511 50 -77.0411 90 -77.9986 60 -78.9561 50 -79.5091 60 -79.6737 60 -80.4311 60 -80.739 60 -81.4184 60 -83.7264 60 -86.1492 50 -87.4558 90 -87.4968 80 -88.2118 50 -89.235 50 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-134.9877 160 -135.0043 80 -135.0544 80 -135.64259 60 -135.9805 60 -136.1432 60 -136.3831 50 -137.4487 60 -138.34689 60 -139.2493 60 -139.26199 70 -140.8007 50 -140.9084 60 -141.1584 60 -141.5703 90 -142.07069 80 -142.3914 60 -142.7276 70 -142.7653 60 -143.60989 50 -143.6944 50 -143.93089 60 -145.0175 80 -146.30099 50 -147.043 240 -147.06931 70 -147.14 60 -147.29919 60 -148.2883 50 -148.9391 100 -148.97861 100 -149.0029 90 -149.01089 140 -149.0533 60 -149.1828 60 -149.6068 60 -149.6602 60 -149.9314 60 -150.8848 70 -150.9944 50 -151.1946 70 -151.22321 60 -151.41409 50 -152.0369 50 -152.30029 70 -153.6496 50 -154.89371 90 -156.1844 70 -156.47729 130 -156.68961 60 -156.7289 60 -156.99091 100 -157.0813 60 -157.409 50 -157.6209 50 -159.03391 50 -161.51421 60 -161.7455 60 -161.931 50 -165.9473 50 -165.9648 90 -166.06551 60 -166.08211 50 -166.6618 50 -167.1756 50 -168.4476 60 -168.9037 100 -171.16071 60 -171.6465 70 -171.96561 80 -172.2346 50 -173.2296 80 -173.48441 70 -176.0112 80 -176.0856 50 -176.96581 80 -176.9761 210 -177.1357 60 -177.99541 50 -178.4895 50 -178.9805 70 -179.12 60 -179.92731 70 -180.5253 80 -181.9668 90 -182.8588 60 -183.10249 60 -183.4464 50 -184.7117 60 -186.04871 50 -187.1306 70 -187.14999 50 -188.0925 50 -188.28819 50 -188.59129 70 -189.49989 60 -189.595 60 -189.7471 50 -190.3364 60 -191.6413 50 -192.53931 50 -193.0584 230 -193.0764 210 -193.0976 60 -193.1362 60 -193.2767 100 -195.0771 1000 -195.0929 370 -195.103 70 -195.11639 80 -195.13029 70 -195.15559 100 -195.17889 60 -195.2115 90 -195.25169 70 -195.2693 60 -195.2881 50 -195.3293 70 -195.3728 70 -195.4192 70 -195.7112 80 -195.75999 60 -195.7939 60 -196.07629 70 -196.41859 60 -196.6152 60 -196.72279 60 -197.2227 60 -197.9995 50 -198.32829 80 -199.3535 50 -199.49249 60 -200.59599 60 -200.9514 50 -201.83051 50 -201.87691 50 -202.6064 50 -203.1853 60 -203.34779 50 -203.81731 60 -204.0537 220 -204.0746 120 -204.4463 50 -204.811 70 -205.058 130 -205.0722 50 -205.3819 50 -205.86571 60 -206.04491 60 -206.07919 120 -206.09509 50 -206.37151 60 -206.84171 60 -206.9799 60 -206.99519 80 -207.0493 70 -207.51759 60 -208.95171 70 -209.5237 50 -210.67281 100 -211.04469 60 -213.57581 140 -213.6362 70 -213.84711 50 -214.55499 60 -214.76331 60 -215.36771 80 -215.4066 50 -215.88251 60 -216.547 50 -217.0284 60 -218.02699 190 -218.1167 50 -218.14999 50 -218.48199 60 -219.18671 70 -219.26961 80 -219.32359 50 -219.62219 70 -221.0596 220 -221.1386 50 -221.5314 50 -222.0752 100 -222.1075 80 -222.84261 100 -222.89461 50 -222.93761 80 -222.9964 90 -223.0121 120 -223.0298 290 -223.06239 230 -223.0808 700 -223.0927 90 -223.1176 130 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: AETKQQBRKSELEL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C=CC=CC2O -RETENTIONTIME: -CCS: 151.6364424 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-216.5584 100 -216.5921 120 -216.65581 80 -216.7626 60 -216.8345 80 -216.85899 100 -216.901 110 -216.97681 50 -217.00909 130 -217.0564 60 -217.1449 70 -217.1761 60 -217.1929 70 -217.3226 60 -217.40649 80 -217.55479 60 -217.5984 70 -217.6366 70 -217.6797 90 -217.696 100 -217.74091 80 -217.80341 110 -217.89 100 -217.9411 170 -217.9738 150 -217.996 70 -218.02361 120 -218.08681 70 -218.1265 120 -218.1436 60 -218.15891 60 -218.1992 70 -218.2238 60 -218.25529 70 -218.32851 60 -218.3511 50 -218.3838 90 -218.45779 50 -218.51691 100 -218.6104 70 -218.66389 80 -218.9606 50 -219.0593 100 -219.1385 80 -219.27049 70 -219.40829 70 -219.42329 50 -219.45641 180 -219.5267 70 -219.5773 80 -219.6552 100 -219.7054 130 -219.78011 70 -219.9765 150 -220.0937 160 -220.133 70 -220.2179 60 -220.22971 120 -220.2702 70 -220.34399 80 -220.3947 60 -220.5186 100 -220.68871 50 -220.7204 50 -220.8138 60 -220.8629 100 -220.88251 90 -220.89549 60 -220.99609 80 -221.02699 60 -221.0415 60 -221.1283 90 -221.2133 60 -221.23 90 -221.2951 100 -221.38451 140 -221.4872 70 -221.5463 180 -221.5939 120 -221.78081 70 -221.7993 60 -221.8183 80 -221.8595 50 -222.0011 100 -222.0134 110 -222.2612 60 -222.2729 50 -222.3251 60 -222.3387 80 -222.3949 90 -222.5322 90 -222.5641 70 -222.62939 110 -222.6478 60 -222.675 120 -222.7047 80 -222.7352 100 -222.8887 100 -222.9809 90 -223.0161 90 -223.088 80 -223.1167 70 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -89.0243 70 -145.02811 70 -147.0443 120 -165.01801 100 -177.05479 570 -179.05611 70 -195.0647 110 -221.04469 1000 -401.10681 180 -549.15918 190 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0131 60 -89.0245 100 -103.0549 70 -145.0294 200 -147.0441 220 -165.01871 90 -177.0551 1000 -195.0654 120 -221.04449 340 - -NAME: (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 549.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O13 -Ontology: -INCHIKEY: JGHUOJAZXGSFRI-HOWDAYCMSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC=3C=CC=CC3)C1CC(=O)OC -RETENTIONTIME: -CCS: 227.1963136 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.0141 380 -71.0134 100 -89.0239 70 -103.055 430 -117.0337 250 -119.0496 70 -121.0286 90 -145.0287 1000 -147.04449 190 -161.0226 70 -163.03799 50 -177.05521 500 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -89.0247 50 -165.0179 50 -177.05479 350 -193.0493 100 -195.06531 80 -221.0446 650 -401.10651 100 -595.16443 1000 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0136 100 -89.0242 120 -145.02831 180 -165.01691 80 -177.0546 1000 -193.0495 320 -195.0656 160 -221.0444 640 -595.16241 80 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: Terpene glycosides -INCHIKEY: HWTKLHMQRXNNDR-PVZHQXNISA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C(OC)=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 243.8194528 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0137 310 -71.0126 70 -89.0243 60 -89.0282 100 -101.0237 50 -117.0334 260 -119.0483 60 -121.0287 130 -134.0361 620 -135.0426 50 -145.02859 1000 -149.0569 90 -161.0206 50 -163.0387 110 -165.0172 50 -175.03799 80 -177.05499 910 -193.05 330 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -89.0235 60 -119.0449 50 -145.0262 60 -163.0385 190 -177.0547 450 -179.0538 50 -195.065 80 -221.0443 710 -231.0647 60 -359.1106 60 -401.1066 90 -565.15387 1000 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.014 80 -89.0237 120 -119.047 140 -145.02831 250 -163.0392 360 -165.0175 80 -177.0544 1000 -195.06461 150 -221.0444 510 -231.0639 50 -565.15302 60 - -NAME: (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 565.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O14 -Ontology: -INCHIKEY: MGEVYVDQMTWJNV-HOPHSATRSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=CC3=CC=C(O)C=C3)C1CC(=O)OC -RETENTIONTIME: -CCS: 225.9936584 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0136 380 -71.0127 90 -89.0238 70 -117.0327 230 -119.0488 590 -121.0288 100 -145.0287 1000 -161.0231 80 -163.0387 420 -177.0546 590 -195.0676 70 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000812; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.22672 1000 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.22739 1000 - -NAME: (5S,9R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0?,??.0?,?]hexadecane-5-carboxylic acid -PRECURSORMZ: 319.2279 -PRECURSORTYPE: [M-H]- -FORMULA: C20H32O3 -Ontology: -INCHIKEY: HHAMKMUMKLXDFQ-KFRFNOKNSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C1CCC34CC(CO)C(CCC32)C4 -RETENTIONTIME: -CCS: 183.6165341 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -29.8981 50 -39.0614 50 -60.2643 60 -79.9545 70 -101.7273 50 -110.4645 50 -110.9905 60 -119.9678 50 -134.3949 50 -136.2097 50 -142.0519 60 -163.2504 50 -166.86259 60 -183.02589 50 -204.1714 50 -210.0936 50 -218.0323 60 -230.38631 50 -255.1095 50 -275.92279 60 -278.36621 50 -280.46719 50 -288.09219 70 -292.23581 70 -293.50751 60 -297.2605 70 -315.26801 60 -315.375 60 -319.21991 930 -319.2337 1000 -319.26321 190 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0148 100 -165.0563 60 -195.0676 100 -319.11841 60 -389.1066 90 -525.15997 1000 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -59.0148 1000 -69.0349 280 -71.0137 100 -89.0243 290 -101.025 110 -113.0248 60 -119.0356 110 -121.0653 520 -139.0023 120 -139.0751 130 -149.02409 120 -153.0549 110 -165.056 630 -183.0659 170 -195.0659 440 -209.0446 510 -249.076 170 -301.10959 100 -319.1138 160 -345.10681 120 -363.10141 60 -389.10831 540 -481.16449 70 -525.15912 760 - -NAME: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: HKVGJQVJNQRJPO-GSDSTAPDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 229.984957 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0149 1000 -69.0353 490 -71.0146 190 -89.0246 250 -95.0497 200 -101.0216 50 -113.0249 100 -119.0322 50 -121.0287 110 -121.0652 690 -123.0421 70 -139.0022 160 -139.006 90 -139.0751 160 -165.0546 150 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -961.35449 1000 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000822; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -961.35352 1000 - -NAME: (5Z)-4-[2-[[(1S,2S,3S,5R)-5-(1,3-dihydroxypropan-2-yl)-3-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid -PRECURSORMZ: 961.3558 -PRECURSORTYPE: [M-H]- -FORMULA: C43H62O24 -Ontology: -INCHIKEY: ZQXBVPNSSGEUCM-CVNCRVLDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(OC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CC)C(=O)OC)CC3C(CO)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -59.014 230 -71.014 60 -89.0243 310 -101.0221 190 -119.0321 50 -119.0374 90 -121.0271 90 -139.0015 140 -149.02431 160 -165.05521 180 -179.05409 70 -191.0329 240 -325.16461 210 -357.155 370 -371.0983 60 -395.1662 60 -399.1669 60 -427.1973 320 -505.20291 70 -523.2088 80 -575.23462 530 -576.22668 60 -617.2381 90 -685.26648 80 -697.23621 270 -729.25763 130 -767.26129 70 -783.3056 60 -799.29468 70 -891.30322 50 -961.35461 1000 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4385 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: -INCHIKEY: KANPTSQTXUUWJP-OANIUGDPSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -886.43951 1000 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4385 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: -INCHIKEY: KANPTSQTXUUWJP-OANIUGDPSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -886.44098 1000 - -NAME: (7E,11E)-17-{[3,4-dihydroxy-5-(2-hydroxy-4-methoxy-6-methylbenzamido)-4,6-dimethyloxan-2-yl]oxy}-27-hydroxy-3,6,8,12,14,20,22-heptamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0?,?.0??,??.0??,??]heptacosa-4,7,11,14,24(27)-pentaene-4-carboxylic acid -PRECURSORMZ: 886.4385 -PRECURSORTYPE: [M-H]- -FORMULA: C50H65NO13 -Ontology: -INCHIKEY: KANPTSQTXUUWJP-OANIUGDPSA-N -SMILES: O=C(O)C1=CC2(C=C(C)CCC=C(C)C3C(=CC4C(OC5OC(C)C(N=C(O)C6=C(O)C=C(OC)C=C6C)C(O)(C)C5O)CCC(C)C4C3(C(=O)C=7C(=O)OC2(C7O)CC1C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -722.38971 240 -886.43707 1000 - -NAME: (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid -PRECURSORMZ: 311.2223 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O4 -Ontology: -INCHIKEY: LKLLJYJTYPVCID-JVVXYUKTSA-N -SMILES: O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC -RETENTIONTIME: -CCS: 212.8935681 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -139.0849 50 -293.2316 80 -309.95111 60 -311.22229 1000 - -NAME: (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid -PRECURSORMZ: 311.2223 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O4 -Ontology: -INCHIKEY: LKLLJYJTYPVCID-JVVXYUKTSA-N -SMILES: O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC -RETENTIONTIME: -CCS: 212.8935681 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -120.2435 110 -126.2146 100 -127.7626 120 -157.09219 160 -167.0966 290 -181.13139 180 -183.1279 550 -212.5217 160 -213.1163 110 -223.1705 320 -241.15359 80 -275.20901 160 -293.19879 130 -294.23251 60 -297.94849 60 -311.21552 1000 - -NAME: (9Z,12E)-15,16-dihydroxyoctadeca-9,12-dienoic acid -PRECURSORMZ: 311.2223 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O4 -Ontology: -INCHIKEY: LKLLJYJTYPVCID-JVVXYUKTSA-N -SMILES: O=C(O)CCCCCCCC=CCC=CCC(O)C(O)CC -RETENTIONTIME: -CCS: 212.8935681 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -114.7669 250 -130.87061 530 -144.66251 220 -166.99071 840 -168.862 200 -183.005 1000 -188.8324 340 -199.37759 110 -200.21049 90 -244.92349 180 -254.4854 130 -275.10019 270 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.0164 190 -254.05901 1000 -323.133 350 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -120.0216 90 -148.0164 1000 -183.0105 80 -254.0585 400 -323.1666 70 - -NAME: (E)-1-(2,4-dihydroxyphenyl)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-en-1-one -PRECURSORMZ: 323.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O4 -Ontology: -INCHIKEY: VVSZRCIUFBADJQ-BJMVGYQFSA-N -SMILES: O=C(C=CC1=CC=C(OCC=C(C)C)C=C1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -119.0494 60 -120.0212 50 -183.0116 1000 -197.0266 300 -198.03349 80 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0934 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000862; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -269.0451 340 -284.0683 1000 -299.09189 900 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0934 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000863; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -181.0658 70 -241.0513 400 -269.04611 1000 -284.06921 170 - -NAME: (E)-1-(3,4-dihydroxy-2,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one -PRECURSORMZ: 299.0934 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O5 -Ontology: -INCHIKEY: VMTHPSSNJFUGBF-CMDGGOBGSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C=2C(OC)=CC(O)=C(O)C2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -108.9926 60 -136.9879 1000 -141.07069 60 -143.05 50 -155.0498 70 -169.0659 160 -171.0448 310 -181.0657 80 -183.0448 80 -199.03931 140 -213.0558 120 -241.0504 770 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.1236 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000871; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -147.0416 50 -173.1382 60 -217.1245 1000 -279.1232 520 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.1236 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000872; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -126.8807 70 -135.1147 80 -147.0439 330 -173.13229 200 -174.06531 150 -175.0779 70 -177.0921 250 -205.12219 80 -217.12379 1000 -279.12839 80 - -NAME: (E)-2-(hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid -PRECURSORMZ: 279.1236 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O5 -Ontology: -INCHIKEY: YWASZTJGPFRWMW-BJMVGYQFSA-N -SMILES: O=C(O)C(=CC1C=2C(=O)OCC2CCC1C(C)C)CO -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000873; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -100.753 70 -103.0522 130 -104.0649 240 -118.9457 150 -121.1014 90 -127.8749 170 -128.9413 70 -133.06329 60 -137.7057 80 -143.6577 100 -147.0461 260 -147.08279 190 -150.5295 70 -151.37511 80 -157.06219 170 -162.32491 130 -172.0443 60 -172.5976 180 -173.0605 1000 -177.0993 340 -181.7773 80 -187.3204 240 -217.1299 50 -241.01421 50 -248.52229 60 -253.5676 80 -272.47461 50 -278.20129 90 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2566 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000877; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -421.24179 130 -451.2529 1000 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2566 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -237.1613 60 -249.1608 130 -279.16809 120 -309.1933 460 -321.19421 130 -339.20181 340 -348.22739 160 -391.2359 490 -403.23111 280 -421.2457 1000 -433.24719 70 -451.25891 650 - -NAME: (E)-5-hydroxy-N-[3-[5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-3-methylpent-2-enamide -PRECURSORMZ: 451.2566 -PRECURSORTYPE: [M-H]- -FORMULA: C22H36N4O6 -Ontology: -INCHIKEY: CNQCBOHTKBVCFM-WXUKJITCSA-N -SMILES: OC(=NCCCC1N=C(O)C(N=C1O)CCCN=C(O)C=C(C)CCO)C=C(C)CCO -RETENTIONTIME: -CCS: 208.9397904 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -108.0442 130 -130.0981 50 -141.0658 50 -155.1196 320 -165.10519 140 -167.1205 100 -170.09599 60 -182.11301 60 -227.1512 1000 -237.15759 120 -238.162 60 -266.18509 70 -309.19241 190 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1649 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -361.16599 1000 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1649 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -361.1618 1000 - -NAME: (E)-8-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-2,6-dimethyloct-6-enoic acid -PRECURSORMZ: 361.1649 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26O6 -Ontology: -INCHIKEY: QPRODDKTRBCFPV-DHZHZOJOSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCCC(C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 61 -100.0843 60 -105.0719 90 -107.0492 130 -115.7617 60 -119.0473 140 -131.0056 80 -132.0607 50 -135.0473 120 -135.0728 110 -136.05299 250 -137.0836 120 -148.0471 140 -148.4729 60 -149.0553 250 -159.0416 70 -160.0498 300 -161.0645 140 -170.00011 70 -171.0769 70 -172.0466 90 -173.0616 520 -174.1017 70 -175.0359 120 -177.02161 120 -178.0309 100 -179.0076 60 -182.51199 50 -183.01289 490 -184.03101 80 -184.8718 50 -186.08 130 -187.07359 660 -188.08929 210 -189.11909 50 -190.8488 80 -191.03551 800 -192.0439 440 -197.02271 90 -198.07381 60 -199.164 90 -201.0845 240 -202.3197 50 -203.0354 1000 -204.03619 290 -211.10471 60 -214.1055 80 -215.06039 60 -218.0567 70 -221.1167 100 -223.0416 60 -231.06509 290 -232.06979 200 -234.091 50 -241.14799 110 -245.0802 420 -268.2244 60 -297.151 280 -302.13361 50 -309.78479 50 -336.4397 70 -361.1709 120 - -NAME: (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide -PRECURSORMZ: 328.119 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO5 -Ontology: -INCHIKEY: VJSCHQMOTSXAKB-YCRREMRBSA-N -SMILES: OC(=NCC(O)C1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 179.9842933 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -310.10739 1000 - -NAME: (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide -PRECURSORMZ: 328.119 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO5 -Ontology: -INCHIKEY: VJSCHQMOTSXAKB-YCRREMRBSA-N -SMILES: OC(=NCC(O)C1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 179.9842933 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -121.0233 150 -133.05009 260 -133.3213 50 -134.0415 190 -135.04469 350 -138.4317 270 -140.401 110 -148.04021 220 -149.0538 190 -160.0153 180 -161.02029 1000 -161.4595 60 -164.3172 100 -172.24651 100 -175.0383 610 -175.4584 80 -219.0592 200 -252.0755 570 -295.08209 240 -295.53491 70 -310.10721 740 -311.328 70 - -NAME: (E)-N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide -PRECURSORMZ: 328.119 -PRECURSORTYPE: [M-H]- -FORMULA: C18H19NO5 -Ontology: -INCHIKEY: VJSCHQMOTSXAKB-YCRREMRBSA-N -SMILES: OC(=NCC(O)C1=CC=C(O)C=C1)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 179.9842933 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -117.0344 310 -132.8913 80 -133.05161 1000 -133.92101 60 -134.04131 450 -143.9774 70 -148.048 230 -160.004 120 -161.0257 580 -161.6954 70 -171.64481 60 -175.03329 200 -178.0507 110 -180.63049 100 -181.09399 70 -190.0453 90 -191.7007 80 -228.83971 80 -234.06081 150 -309.6875 70 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -469.33099 1000 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -469.3309 1000 - -NAME: (E,6S)-7-hydroxy-2-methyl-6-[(10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid -PRECURSORMZ: 469.3323 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: RLTDMRMWVUCOAI-BOVQQMIFSA-N -SMILES: O=C(O)C(=CCCC(CO)C1CCC2(C3=C(CCC12C)C4(C)CCC(=O)C(C)(C)C4CC3)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000896; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.0654 170 -371.258 80 -407.33011 100 -469.33081 1000 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 91 -60.9745 50 -82.8942 50 -92.271 70 -112.3926 50 -114.4566 50 -114.4791 60 -117.2782 70 -117.6523 50 -125.3341 60 -125.4559 50 -137.2542 50 -159.5381 70 -164.1655 50 -166.8968 60 -168.0085 70 -175.40109 50 -178.21651 50 -179.8726 50 -181.1412 50 -186.01019 50 -188.5112 50 -191.2104 60 -194.968 60 -196.99899 50 -197.35941 60 -205.4001 50 -211.9348 50 -225.31351 50 -227.6929 50 -236.77049 50 -248.0674 50 -255.8112 50 -262.92941 60 -263.89111 60 -265.5592 50 -277.694 50 -286.9469 50 -288.71149 60 -293.16211 50 -295.99341 60 -296.44931 50 -304.77579 50 -305.11292 50 -307.4386 60 -307.76041 50 -308.47531 60 -311.72589 60 -321.27271 60 -323.4472 60 -327.51791 60 -327.91159 60 -339.52441 80 -343.79269 50 -347.0993 70 -349.79361 50 -350.76981 50 -351.34869 60 -352.3555 50 -352.61609 50 -353.61951 60 -362.23111 50 -365.60291 60 -368.616 50 -369.13541 60 -372.22031 70 -373.0787 60 -373.4744 50 -373.828 70 -375.8483 60 -376.85959 50 -379.08578 50 -387.43939 50 -387.5303 50 -388.83401 60 -388.93359 80 -390.6788 50 -397.103 80 -400.28629 60 -404.68631 60 -405.9202 70 -409.2168 60 -412.01779 50 -418.82599 60 -420.2142 50 -426.81491 80 -426.85321 100 -426.89401 60 -426.97141 100 -427.11981 90 -427.1369 1000 -427.1734 80 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 230 -25.2809 60 -25.9795 150 -31.5029 60 -34.8021 80 -40.3976 50 -52.9327 50 -52.956 60 -59.0891 50 -61.8803 60 -62.6792 50 -65.6271 50 -67.4743 50 -75.41 50 -76.2149 70 -76.5954 50 -80.404 60 -81.3563 50 -86.034 60 -86.7282 50 -89.3925 50 -99.1756 50 -101.0888 50 -102.6228 60 -103.8949 50 -104.8036 70 -104.886 60 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-281.10541 60 -281.3179 50 -284.32339 50 -290.19821 50 -290.4917 60 -290.93079 60 -291.55109 60 -293.75241 60 -294.62949 50 -295.9241 50 -296.0202 80 -298.82559 60 -299.18829 70 -299.46399 60 -302.5567 50 -305.66809 50 -309.06769 60 -309.61981 80 -309.82401 60 -310.77701 60 -311.17319 70 -314.40811 50 -315.47641 60 -315.59531 60 -317.0343 60 -319.04431 50 -320.65811 50 -321.164 60 -325.47659 60 -326.90121 60 -327.90851 60 -328.5824 60 -328.68881 50 -328.96149 60 -331.091 60 -332.8233 90 -334.6994 70 -335.05811 70 -335.68381 50 -335.85501 50 -335.9899 50 -336.4747 50 -336.97791 50 -338.67029 70 -339.7298 50 -339.8605 60 -340.92331 50 -341.88239 50 -342.23141 70 -343.09369 50 -344.30789 50 -344.75259 50 -345.30029 70 -345.8179 50 -347.5722 50 -349.1044 50 -349.33871 60 -349.8562 60 -351.4856 60 -353.01431 70 -353.05359 80 -353.85529 70 -354.33179 70 -355.1835 50 -355.1998 60 -358.31909 60 -358.97119 50 -365.39941 60 -366.3446 60 -367.04651 50 -368.7543 50 -370.4993 60 -371.21301 60 -372.15619 60 -374.60709 50 -374.9559 60 -375.2164 50 -375.2627 50 -375.91971 70 -377.1998 50 -380.0015 70 -380.24249 60 -381.5127 60 -384.3577 50 -384.86371 50 -385.4404 60 -385.72421 50 -386.19601 50 -387.353 60 -387.6362 60 -387.9028 50 -390.09839 50 -390.95071 50 -391.4953 50 -393.0788 70 -393.19949 50 -394.0943 60 -395.1077 80 -397.09241 100 -397.2905 60 -399.89191 50 -401.4892 80 -401.56601 50 -402.70789 60 -403.71841 60 -409.1344 80 -409.22931 90 -409.89001 50 -410.125 50 -410.19321 60 -410.36221 50 -411.67389 50 -412.09949 70 -412.1311 50 -412.4357 70 -413.82529 60 -414.80399 50 -415.54471 50 -417.517 50 -419.1644 60 -420.47699 60 -420.94699 70 -423.50919 50 -426.8703 50 -426.9426 90 -426.98779 90 -427.08231 70 -427.1358 1000 -427.1835 120 - -NAME: 1',2'-dihydro-2',6-dihydroxyrotenone -PRECURSORMZ: 427.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O8 -Ontology: -INCHIKEY: NSFCLBVWJYYZMR-DNVFCKCGSA-N -SMILES: O=C1C2=CC=C3OC(CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)C(O)(C)C -RETENTIONTIME: -CCS: 219.5059247 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8424 -25.012 70 -25.0218 110 -25.0335 100 -25.0674 210 -25.0938 130 -25.1229 110 -25.1453 90 -25.1662 70 -25.2139 80 -25.2175 130 -25.2505 80 -25.2889 80 -25.3089 120 -25.3553 90 -25.358 120 -25.3641 90 -25.3785 80 -25.4478 100 -25.4824 110 -25.4974 70 -25.5296 90 -25.5811 90 -25.6483 100 -25.6707 80 -25.674 80 -25.6914 100 -25.7927 80 -25.8194 120 -25.8486 70 -25.8696 90 -25.8804 100 -25.9246 90 -25.9395 70 -25.9653 90 -26.0187 90 -26.0297 100 -26.0762 100 -26.0914 80 -26.1146 70 -26.1235 90 -26.1614 90 -26.2028 90 -26.2376 70 -26.2646 80 -26.2757 70 -26.2937 150 -26.3009 90 -26.3167 100 -26.3643 130 -26.4 100 -26.415 90 -26.4272 100 -26.4443 100 -26.4655 70 -26.4939 100 -26.5442 120 -26.561 90 -26.5794 90 -26.594 90 -26.6087 70 -26.6888 90 -26.7423 130 -26.7699 90 -26.8014 70 -26.8046 130 -26.8808 80 -26.92 160 -26.9589 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-IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000906; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -617.07532 120 -787.0979 1000 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.1 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.0587864 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -169.0125 70 -465.06659 130 -617.07562 380 -635.08582 90 -787.09692 1000 - -NAME: 1,2,3,6-tetragalloylglucose -PRECURSORMZ: 787.1 -PRECURSORTYPE: [M-H]- -FORMULA: C34H28O22 -Ontology: -INCHIKEY: RATQVALKDAUZBW-XPMKZLBQSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 252.0587864 -IONMODE: Negative -COLLISIONENERGY: 104 V -Comment: DB#=VF-NPL-QTOF000908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -123.0069 80 -124.0161 70 -125.0229 200 -166.9991 90 -168.004 60 -169.0132 1000 -179.03281 70 -211.02071 70 -277.03519 60 -295.04541 170 -313.05539 280 -447.0528 140 -449.07419 60 -465.0658 850 -573.086 60 -617.0755 300 -635.08478 150 -787.09637 90 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.089 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -635.08752 1000 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.089 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000910; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -169.0136 90 -465.06619 130 -483.07761 70 -635.08801 1000 - -NAME: 1,3,6-tri-O-galloylglucose -PRECURSORMZ: 635.089 -PRECURSORTYPE: [M-H]- -FORMULA: C27H24O18 -Ontology: -INCHIKEY: RNKMOGIPOMVCHO-SJMVAQJGSA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 225.6359053 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -124.0168 100 -125.025 320 -169.0148 1000 -211.0233 170 -221.04671 140 -271.0448 220 -295.048 80 -313.05579 290 -465.06531 190 -483.07391 140 -635.08759 140 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0926 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -311.09299 1000 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0926 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000916; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -183.13921 120 -201.1111 70 -256.03381 410 -295.22449 50 -311.08881 1000 - -NAME: 1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one -PRECURSORMZ: 311.0926 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O5 -Ontology: -INCHIKEY: BUVGSDAKOBKGFK-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC3=CC(O)=C(C(O)=C13)CC=C(C)C -RETENTIONTIME: -CCS: 188.3635251 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -118.9259 100 -124.9859 110 -125.0908 170 -127.11 90 -129.09171 70 -160.04961 140 -170.004 100 -175.01649 140 -183.01151 1000 -183.1339 70 -184.0144 250 -197.0251 730 -225.0414 130 -227.104 60 -228.0331 90 -252.03101 70 -256.0322 190 -267.02841 80 -291.8736 80 -295.061 250 -309.0639 50 - -NAME: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl- -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -69.0347 300 -113.0239 1000 -201.1274 90 -219.1385 830 -237.1488 200 -263.12781 810 -281.13861 610 - -NAME: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl- -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -57.0346 60 -69.0348 890 -113.0239 500 -151.1107 60 -177.1273 110 -191.1434 140 -201.12801 210 -219.1386 1000 -263.129 100 - -NAME: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl- -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: MWDNWQAVYQDZQI-UHFFFAOYSA-N -SMILES: O=C1OC(O)C2=C1CC(O)(C)C3CC(C)(C)CC3C2O -RETENTIONTIME: -CCS: 172.4680604 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -41.0392 140 -43.0174 70 -57.0346 140 -67.0179 60 -69.0347 1000 -147.04401 80 -151.11 50 -175.11169 70 -189.12331 60 -201.1264 100 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1403 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -329.14139 1000 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1403 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000934; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.0293 200 -121.0291 80 -207.1022 1000 -219.10201 60 -329.13989 740 - -NAME: 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one -PRECURSORMZ: 329.1403 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: UHRUXUCWHIGENP-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C(O)=C1)CCCCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 193.0311198 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000935; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -108.0221 150 -109.03 220 -121.0291 230 -122.0374 1000 -137.06 80 -207.10291 620 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -189.0914 230 -221.1178 260 -233.119 60 -295.13229 90 -327.16061 1000 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000943; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -189.09151 1000 -221.1178 630 -327.15921 110 - -NAME: 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one -PRECURSORMZ: 327.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O4 -Ontology: -INCHIKEY: PASZRDILCDRSOZ-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(OC)CCC2=CC=C(O)C=C2 -RETENTIONTIME: -CCS: 194.8492424 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000944; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -105.0347 100 -106.0408 320 -107.0511 90 -119.0503 1000 -131.05009 160 -136.95621 70 -136.9884 110 -145.0616 60 -147.0827 70 -148.0816 60 -150.82491 60 -156.839 80 -171.9964 70 -183.0107 240 -189.0937 70 -206.9417 70 -211.0226 200 -212.0123 50 -271.06149 80 -283.01611 70 -285.0394 70 -315.0097 70 - -NAME: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one -PRECURSORMZ: 237.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O4 -Ontology: -INCHIKEY: GRQAKVFPDMDUIF-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC -RETENTIONTIME: -CCS: 168.3112601 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -207.0663 180 -222.0892 120 -237.1136 1000 - -NAME: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one -PRECURSORMZ: 237.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O4 -Ontology: -INCHIKEY: GRQAKVFPDMDUIF-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC -RETENTIONTIME: -CCS: 168.3112601 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -167.0714 70 -207.0674 1000 -222.09081 90 -237.11481 180 - -NAME: 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one -PRECURSORMZ: 237.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O4 -Ontology: -INCHIKEY: GRQAKVFPDMDUIF-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CC)CCC -RETENTIONTIME: -CCS: 168.3112601 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -109.0293 240 -111.0448 90 -119.0123 60 -135.0087 180 -137.0249 1000 -150.03011 60 -163.0041 450 -165.01939 120 -174.0318 60 -179.0708 100 -189.05611 150 -207.0659 420 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2699 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.07201 80 -307.19061 60 -437.23389 70 -547.26959 1000 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2699 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -203.0343 50 -239.0704 400 -307.1911 400 -427.20981 140 -437.23071 350 -547.26703 1000 - -NAME: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one -PRECURSORMZ: 547.2699 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O7 -Ontology: -INCHIKEY: JGXZVDAPLSTBGZ-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C2C3=CC=C(O)C=C3OC(C4=CC=C(O)C=C4)C2)CCCCCCCCCCC -RETENTIONTIME: -CCS: 259.8837828 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -109.0296 70 -125.0253 110 -133.02879 70 -135.0461 250 -159.0466 150 -161.02521 380 -201.0565 100 -203.0361 670 -221.1907 70 -223.17191 260 -239.073 460 -245.048 70 -263.2045 300 -307.1937 1000 -341.21851 60 -383.2229 180 -437.23669 500 -547.26508 90 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -148.0602 1000 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -107.0326 50 -148.05969 1000 - -NAME: 1-Methyladenosine -PRECURSORMZ: 280.1051 -PRECURSORTYPE: [M-H]- -FORMULA: C11H15N5O4 -Ontology: -INCHIKEY: GFYLSDSUCHVORB-IOSLPCCCSA-N -SMILES: N=C1C=2N=CN(C2N=CN1C)C3OC(CO)C(O)C3O -RETENTIONTIME: -CCS: 164.408872 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -82.0358 50 -82.0403 60 -106.025 130 -107.0333 1000 -132.02789 190 -133.03571 200 -148.05991 770 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.3931 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000975; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -755.3429 70 -917.3927 1000 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.3931 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000976; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -755.33502 300 -917.38422 1000 - -NAME: 10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-24-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2??,??.1??,??]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone -PRECURSORMZ: 917.3931 -PRECURSORTYPE: [M-H]- -FORMULA: C46H58N6O14 -Ontology: -INCHIKEY: UYXWCWJRGWWTGU-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C2C(=O)N(C)C(C(O)=NC(C(O)=NC1C)C)CC3=CC=C(OC4OC(CO)C(O)C(O)C4O)C(OC5=CC=C(C=C5)C2)=C3)C)CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 287.6351482 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -198.08231 60 -261.12341 50 -294.11069 290 -325.15521 90 -460.2142 300 -556.24359 170 -630.29651 60 -755.34637 1000 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: -INCHIKEY: PLGNVFSTPJUFKJ-LCYFTJDESA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -316.22659 250 -358.2373 1000 -400.24719 500 -418.25781 400 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: -INCHIKEY: PLGNVFSTPJUFKJ-LCYFTJDESA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -218.15581 140 -222.1134 60 -298.21829 60 -312.22711 50 -316.2287 1000 -358.23959 660 -400.24799 150 - -NAME: 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 418.2598 -PRECURSORTYPE: [M-H]- -FORMULA: C24H37NO5 -Ontology: Aspochalasins -INCHIKEY: PLGNVFSTPJUFKJ-LCYFTJDESA-N -SMILES: O=C1CC(O)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: 207.7409928 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -138.09109 390 -161.08231 90 -180.1024 70 -202.11929 60 -216.1366 110 -218.15359 1000 -220.17081 220 -298.2131 70 -300.19629 60 -316.22861 90 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: -INCHIKEY: VMCFTVWDHVWSOB-UVTDQMKNSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -316.2265 330 -400.24719 1000 -432.27551 640 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: -INCHIKEY: VMCFTVWDHVWSOB-UVTDQMKNSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -113.0565 50 -138.0916 70 -218.16161 170 -219.15199 70 -222.1082 260 -286.17401 70 -300.194 50 -314.2193 100 -316.23019 1000 -356.26099 50 -382.24551 50 -400.2507 470 - -NAME: 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione -PRECURSORMZ: 432.2757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H39NO5 -Ontology: -INCHIKEY: VMCFTVWDHVWSOB-UVTDQMKNSA-N -SMILES: O=C1CC(OC)C(O)C(O)CCC(=CC2C=C(C)C(C)C3C(N=C(O)C123)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -110.0976 130 -111.04 70 -124.0826 120 -133.2123 70 -138.0927 1000 -147.0304 130 -160.1102 70 -161.0829 70 -164.11 140 -166.1256 50 -175.9577 80 -177.1093 100 -178.1212 140 -178.89059 160 -178.99181 50 -180.1044 60 -181.1611 100 -200.99319 130 -201.11549 100 -201.13651 90 -202.1228 50 -203.13029 60 -204.09959 70 -205.11681 60 -216.1329 110 -218.15511 580 -221.1669 170 -222.1151 70 -227.19231 70 -230.11031 80 -241.1382 80 -243.0378 80 -244.131 70 -244.166 50 -257.1413 50 -261.117 110 -272.1929 70 -280.16321 50 -287.2019 90 -293.68411 60 -298.211 120 -309.1543 90 -331.99899 50 -365.10541 80 -400.82819 60 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2252 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -89.0243 110 -179.0544 130 -195.0675 60 -239.0555 60 -641.16949 1000 -642.16998 70 -803.2226 940 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2252 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0134 80 -59.016 50 -71.0143 60 -89.0247 400 -89.0275 50 -101.0235 130 -113.0232 90 -119.0347 260 -143.03259 60 -161.0434 60 -177.0549 190 -179.05409 280 -195.06551 210 -195.07069 60 -239.0554 150 -357.11459 80 -419.11719 100 -539.13788 70 -641.16888 1000 -641.37402 60 -642.1731 60 -803.21729 120 - -NAME: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,??]docosa-6,10,17,21-tetraene-11,22-dicarboxylate -PRECURSORMZ: 803.2252 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O22 -Ontology: -INCHIKEY: MPZFKYARTKTCEC-HGYYSIBVSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3=CCOC(=O)CC4C(=COC(OC5OC(CO)C(O)C(O)C5O)C4=CCOC(=O)CC13)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000995; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0148 800 -71.0136 350 -85.0279 110 -89.0247 1000 -101.0242 380 -113.0232 250 -119.0376 410 -127.0361 150 -135.04221 60 -135.04781 90 -137.02209 160 -149.0578 120 -161.02451 60 -163.0423 140 -177.05479 350 -179.03349 100 -179.04649 60 -195.0661 610 -221.0433 60 -239.05029 80 -641.16602 120 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.1709 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF000999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -443.17249 1000 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.1709 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -112.0151 110 -207.0663 170 -319.1676 90 -325.16879 60 -337.18079 110 -381.16919 60 -399.17941 170 -443.17169 1000 - -NAME: 11-(hydroxymethyl)-2,6,6,14,19-pentamethyl-7,16,18-trioxapentacyclo[12.6.1.0?,??.0?,??.0??,??]henicosa-5(10),11-diene-3,8,15,20-tetrone -PRECURSORMZ: 443.1709 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O8 -Ontology: -INCHIKEY: JIEVZPUBUDASNE-UHFFFAOYSA-N -SMILES: O=C1OC(C2=C(C(=C3CC4(C(=O)OC5OC(C(=O)C(C54)C3(C(=O)C2)C)C)C)CO)C1)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001001; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 90 -109.0293 220 -109.0637 180 -112.0126 390 -128.9462 110 -134.3942 230 -135.0802 180 -136.04961 160 -137.058 330 -138.02921 690 -139.0406 140 -139.0719 200 -144.06261 240 -145.06731 220 -147.082 190 -148.3203 160 -151.039 1000 -155.37019 110 -156.08859 110 -159.0826 110 -160.04961 150 -161.0546 180 -161.0986 240 -163.0741 810 -165.05479 180 -165.09309 150 -167.7912 130 -169.09441 140 -171.08009 170 -172.0748 150 -173.0556 110 -173.0968 210 -174.0616 100 -174.1068 150 -176.08231 110 -177.1002 130 -183.0807 250 -185.0865 170 -186.94569 90 -189.0506 150 -189.0874 590 -189.1248 770 -191.1062 390 -197.12421 250 -199.10271 200 -201.127 330 -203.09959 100 -207.0627 230 -209.0869 100 -213.1179 300 -219.1382 120 -223.1431 210 -227.1102 460 -228.0836 220 -229.0775 150 -238.1232 110 -239.1049 130 -239.14059 160 -251.14951 270 -253.11279 160 -253.1609 330 -258.0831 100 -260.15451 170 -263.10019 210 -265.15509 330 -267.13611 150 -271.12411 130 -275.15851 100 -276.10681 90 -277.06769 110 -277.11389 340 -279.13181 330 -280.13751 160 -281.15799 560 -291.1694 320 -292.14749 110 -294.15189 150 -295.16769 320 -307.12759 590 -308.1701 190 -309.17441 310 -312.12759 210 -319.15659 180 -321.1456 460 -325.17151 100 -330.13449 120 -335.1568 200 -337.1683 160 -369.15811 130 -385.1145 130 -406.1171 110 - -NAME: 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 321.1351 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O6 -Ontology: -INCHIKEY: LBVPDFGFLMFDPI-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(OC)CC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 181.9665523 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.10791 1000 -321.13361 700 - -NAME: 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 321.1351 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O6 -Ontology: -INCHIKEY: LBVPDFGFLMFDPI-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(OC)CC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 181.9665523 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -123.0446 50 -190.0266 70 -245.1154 120 -289.1088 1000 -321.13391 470 - -NAME: 13,15-dihydroxy-9-methoxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 321.1351 -PRECURSORTYPE: [M-H]- -FORMULA: C17H22O6 -Ontology: -INCHIKEY: LBVPDFGFLMFDPI-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(OC)CC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 181.9665523 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -105.0346 150 -107.0122 60 -122.0374 70 -123.045 440 -131.05009 60 -146.0368 70 -147.0088 150 -147.0385 70 -149.0237 190 -150.0303 140 -159.04559 60 -161.02589 310 -162.03191 130 -172.0547 50 -174.0307 130 -175.0396 270 -187.0392 70 -188.0491 140 -189.0511 50 -190.0264 650 -191.0318 180 -203.0361 200 -204.0414 270 -215.03391 1000 -217.047 60 -229.0499 110 -230.058 210 -243.06419 100 -245.1028 50 -289.10809 200 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.171 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -327.12729 90 -342.14511 100 -357.17139 1000 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.171 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -160.6873 120 -227.13901 110 -283.1261 60 -299.13379 60 -327.12299 1000 -342.14801 580 -357.1665 190 - -NAME: 15,16-dimethoxytricyclo[12.3.1.1?,?]nonadeca-1(18),2,4,6(19),14,16-hexaene-3,9,17-triol -PRECURSORMZ: 357.171 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O5 -Ontology: -INCHIKEY: UTKZLHKWTSXNQI-UHFFFAOYSA-N -SMILES: OC1=CC=C2C=C1C3=CC(=C(OC)C(OC)=C3O)CCCCC(O)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001019; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -110.9056 90 -121.9351 70 -171.04041 70 -183.0784 200 -186.0554 80 -196.9191 70 -197.05409 60 -211.0721 140 -225.12289 60 -227.14391 1000 -255.1282 110 -268.06812 60 -269.04239 60 -271.1416 80 -283.1376 60 -299.12549 300 -326.70221 60 -327.11639 60 -328.10779 60 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -594.21667 210 -677.25671 1000 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -438.1676 250 -535.17609 90 -594.21838 1000 -620.2038 60 -677.25568 270 - -NAME: 15-(carbamoylmethyl)-10,11,23-trihydroxy-18-(3-methyl-2-oxopentanamido)-9,14,17-trioxo-N-[(1Z)-prop-1-en-1-yl]-8,13,16-triazatetracyclo[18.3.1.0?,?.0?,??]tetracosa-1(23),2(7),3,5,20(24),21-hexaene-12-carboxamide -PRECURSORMZ: 677.2576 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38N6O10 -Ontology: -INCHIKEY: ZIAXNZCTODBCKW-WCIBSUBMSA-N -SMILES: O=C(NC1C(O)=NC(C(O)=NC(C(O)=NC=CC)C(O)C2(O)C(=O)NC3=C(C=CC=C32)C4=CC(=CC=C4O)C1)CC(=N)O)C(=O)C(C)CC -RETENTIONTIME: -CCS: 280.9994502 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -155.04221 110 -167.0808 230 -185.09399 270 -240.06419 50 -252.0712 90 -266.08151 80 -309.08759 60 -420.15201 70 -438.16669 1000 -594.22382 60 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.3316 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -469.33249 1000 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.3316 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -469.3327 1000 - -NAME: 18b-glycyrrhetinic acid -PRECURSORMZ: 469.3316 -PRECURSORTYPE: [M-H]- -FORMULA: C30H46O4 -Ontology: -INCHIKEY: MPDGHEJMBKOTSU-AWOGJAJBSA-N -SMILES: O=C(O)C1(C)CCC2(C)CCC3(C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1)C -RETENTIONTIME: -CCS: 213.6582279 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -425.34311 310 -469.33249 1000 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0358 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -191.03551 1000 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0358 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -105.0355 60 -119.0501 70 -123.0456 210 -147.0452 250 -149.0246 520 -191.0354 1000 - -NAME: 1H-2-benzopyran-1-one, 6,8-dihydroxy-3-methyl- -PRECURSORMZ: 191.0358 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: OHHKDUWFPNAEHQ-UHFFFAOYSA-N -SMILES: O=C1OC(=CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 137.8963323 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -100.9308 50 -101.0399 170 -103.0155 150 -103.0536 80 -104.0258 150 -105.0342 1000 -107.0147 990 -108.0165 210 -119.0108 170 -119.0471 210 -120.0157 50 -121.0289 250 -123.0432 220 -124.0406 160 -129.0332 270 -136.04739 70 -145.0271 120 -146.0318 60 -147.03999 110 -148.0136 120 -148.043 90 -149.0208 340 -149.2312 60 -150.0235 90 -150.459 90 -161.022 50 -176.0052 190 -190.0269 90 - -NAME: 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)- -PRECURSORMZ: 317.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O5 -Ontology: -INCHIKEY: MBMQEIFVQACCCH-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 182.635361 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.05899 470 -317.13739 1000 - -NAME: 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)- -PRECURSORMZ: 317.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O5 -Ontology: -INCHIKEY: MBMQEIFVQACCCH-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 182.635361 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -131.0488 100 -147.04401 50 -149.05769 50 -160.0154 100 -175.0387 250 -187.0383 110 -268.03299 280 -273.14819 190 -274.15201 110 -283.0607 730 -317.13699 1000 - -NAME: 1H-2-Benzoxacyclotetradecin-1-one, 3,4,5,6,7,8,9,10-octahydro-14,16-dihydroxy-3-methyl-7-oxo-, (E)- -PRECURSORMZ: 317.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O5 -Ontology: -INCHIKEY: MBMQEIFVQACCCH-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(=O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 182.635361 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -102.0485 110 -103.053 180 -104.8882 50 -105.0366 70 -107.0512 60 -119.0481 320 -129.09061 60 -130.0443 630 -131.04829 970 -132.02049 220 -132.05029 230 -133.0293 50 -133.06239 50 -134.0276 80 -135.0258 100 -143.04559 270 -145.02879 70 -146.0755 50 -147.0444 110 -147.08141 100 -154.039 80 -159.04311 60 -160.0164 160 -161.0226 70 -162.8369 100 -174.03329 60 -175.03641 130 -176.034 60 -187.03709 150 -196.0515 80 -211.03951 220 -223.043 160 -224.0519 60 -226.02209 120 -227.03169 60 -239.03461 630 -240.0435 310 -267.0275 570 -268.0365 1000 - -NAME: 2',3-Dihydroxy-4,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1032 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: WMOWJHFPSNZXSK-GQCTYLIASA-N -SMILES: O=C(C=CC1=CC=C(OC)C(O)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: 205.4391502 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -149.0612 60 -296.07001 90 -311.09329 1000 -314.0834 90 -329.10211 470 - -NAME: 2',3-Dihydroxy-4,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1032 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: WMOWJHFPSNZXSK-GQCTYLIASA-N -SMILES: O=C(C=CC1=CC=C(OC)C(O)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: 205.4391502 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -121.026 110 -134.035 1000 -149.0607 270 -153.05251 70 -160.0193 60 -252.0406 60 -255.06551 60 -265.04401 80 -268.073 130 -269.08429 50 -280.064 60 -281.0408 140 -282.05539 60 -283.05771 310 -296.06659 640 -299.05688 540 -311.09201 450 -312.09259 190 -314.07919 220 - -NAME: 2',3-Dihydroxy-4,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1032 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: WMOWJHFPSNZXSK-GQCTYLIASA-N -SMILES: O=C(C=CC1=CC=C(OC)C(O)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: 205.4391502 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -105.0264 50 -106.05 60 -108.0205 130 -134.0374 1000 -144.45621 50 -149.06171 50 -157.8943 70 -160.02271 70 -165.0247 50 -173.0231 60 -193.0656 60 -211.04111 190 -212.0524 110 -219.03 70 -256.03421 60 -270.40781 60 -271.0527 60 -284.03659 370 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -213.0919 150 -257.08191 1000 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -81.0348 230 -83.0138 60 -107.0133 50 -122.037 160 -125.024 170 -151.00369 110 -156.05769 50 -169.0648 70 -171.0811 130 -173.0602 200 -195.0818 110 -213.0918 1000 -239.07091 190 -257.08209 700 - -NAME: 2',4',6'-Trihydroxydihydrochalcone -PRECURSORMZ: 257.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: QWQGMMRHTWIOGH-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 171.2789466 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001061; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -39.0245 140 -41.0037 510 -41.0053 110 -57.035 220 -59.013 50 -63.0248 170 -65.0037 900 -77.0387 60 -80.026 70 -81.0345 1000 -83.0141 480 -103.0543 150 -107.0137 310 -122.0373 50 -125.023 50 -131.0497 100 -145.0658 50 -151.00301 220 -156.05679 160 -169.06461 90 -171.0809 60 -173.0602 230 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.072 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239.0705 1000 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.072 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.0299 150 -135.0094 750 -148.01781 200 -195.0809 120 -197.0618 390 -239.0717 1000 - -NAME: 2',4'-Dihydroxychalcone -PRECURSORMZ: 239.072 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O3 -Ontology: -INCHIKEY: JUMSUVHHUVPSOY-RMKNXTFCSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=CC=C(O)C=C2O -RETENTIONTIME: -CCS: 170.8371252 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -107.0131 180 -108.0202 120 -109.0281 140 -115.052 80 -117.034 60 -117.0683 70 -118.0285 80 -127.0527 130 -135.0097 1000 -141.0728 390 -143.05009 170 -148.0132 70 -152.0623 60 -153.0663 60 -155.0493 70 -167.0849 70 -169.0659 90 -193.0679 50 -195.0455 70 -197.0555 160 - -NAME: 2',4-Dihydroxy-3,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1027 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: BXXKRESPUSMTEI-FNORWQNLSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -149.06081 370 -329.1044 1000 - -NAME: 2',4-Dihydroxy-3,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1027 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: BXXKRESPUSMTEI-FNORWQNLSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.0383 650 -149.0607 1000 - -NAME: 2',4-Dihydroxy-3,4',6'-Trimethoxychalcone -PRECURSORMZ: 329.1027 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O6 -Ontology: -INCHIKEY: BXXKRESPUSMTEI-FNORWQNLSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)C=2C(O)=CC(OC)=CC2OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.036 1000 - -NAME: 2',5'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0822 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: FUQGIYDZGLORRC-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC(O)=CC=C2O -RETENTIONTIME: -CCS: 183.067843 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001077; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -254.056 160 -269.07999 1000 - -NAME: 2',5'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0822 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: FUQGIYDZGLORRC-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC(O)=CC=C2O -RETENTIONTIME: -CCS: 183.067843 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -107.0142 260 -108.0227 170 -109.0275 300 -110.3406 50 -119.0509 500 -135.0081 390 -161.02589 440 -209.05769 120 -225.05299 100 -226.0649 400 -237.05811 190 -253.05161 230 -254.0601 1000 -269.07541 420 -269.11829 320 - -NAME: 2',5'-Dihydroxy-4-Methoxychalcone -PRECURSORMZ: 269.0822 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: FUQGIYDZGLORRC-XBXARRHUSA-N -SMILES: O=C(C=CC1=CC=C(OC)C=C1)C2=CC(O)=CC=C2O -RETENTIONTIME: -CCS: 183.067843 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -107.0132 140 -108.0161 230 -117.0345 820 -117.419 50 -119.0526 490 -133.02859 180 -143.04919 80 -149.0238 70 -160.02499 80 -160.2986 190 -161.0226 1000 -169.0625 60 -179.0529 50 -180.0569 50 -183.0403 60 -183.7128 60 -195.0415 100 -197.0276 220 -207.0374 150 -208.0482 160 -211.03571 130 -219.0499 60 -223.0434 90 -224.0491 170 -225.05321 490 -236.03281 90 -237.0518 330 -251.03709 60 -253.0442 270 -253.6095 130 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -152.013 80 -253.0882 60 -271.09909 1000 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -124.0178 230 -139.0416 70 -152.013 1000 -165.0206 90 -173.06219 80 -210.0697 130 -238.0647 370 -253.0882 300 -256.07541 90 -271.09891 730 - -NAME: 2',6'-dihydroxy-4'-methoxydihydrochalcone -PRECURSORMZ: 271.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C16H16O4 -Ontology: -INCHIKEY: MDMCODCJMHTFIZ-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1O)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 166.0765424 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -65.0054 160 -82.0072 50 -89.0045 60 -96.0232 540 -97.0306 60 -124.018 1000 -152.013 290 -209.0619 70 -210.0699 90 - -NAME: Deoxyadenosine -PRECURSORMZ: 250.0946 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001086; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0125 60 -134.0464 1000 -160.0575 50 -160.06419 60 -187.873 60 -250.09151 750 -250.12511 60 -250.1422 80 - -NAME: Deoxyadenosine -PRECURSORMZ: 250.0946 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001087; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.0463 1000 -134.1138 60 -160.05881 140 -188.99789 70 - -NAME: Deoxyadenosine -PRECURSORMZ: 250.0946 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O3 -Ontology: -INCHIKEY: OLXZPDWKRNYJJZ-RRKCRQDMSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)CC1O -RETENTIONTIME: -CCS: 157.0315165 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -43.0042 60 -59.0086 50 -65.0103 80 -92.0225 310 -92.0268 80 -92.0627 60 -99.9239 60 -107.0312 170 -107.0348 300 -107.041 100 -107.0649 80 -118.034 70 -134.0407 90 -134.0461 1000 -134.0677 110 -134.1125 50 -144.9852 50 -145.9852 60 -160.0535 60 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.0462 270 -312.0491 1000 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.9586 300 -96.9688 70 -134.0462 1000 -134.9843 110 -176.99471 160 -312.0488 250 - -NAME: 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) -PRECURSORMZ: 312.0503 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O5P -Ontology: -INCHIKEY: MKMZAENVDZADSW-RRKCRQDMSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(=NC=NC43)N)CC2O1 -RETENTIONTIME: -CCS: 165.2314894 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.9587 1000 -96.9686 70 -107.0356 120 -134.04601 730 -134.9839 50 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -282.05289 120 -297.07761 1000 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.00459 70 -239.035 190 -267.02969 420 -281.04581 110 -282.0549 1000 -297.07721 620 - -NAME: 2'-Methoxyformonetin -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: -INCHIKEY: SSRCYGATNWFTBJ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC=C1C=3C=CC(OC)=CC3OC -RETENTIONTIME: -CCS: 183.152768 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001103; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -135.0071 130 -195.0451 220 -211.03951 210 -223.0374 70 -239.0343 1000 -266.02231 70 -267.02859 70 - -NAME: 2,3,4'-Trihydroxy-4-Methoxybenzophenone -PRECURSORMZ: 259.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O5 -Ontology: -INCHIKEY: YYQLEVUVEAKBKB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001113; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -121.0291 60 -139.0406 160 -149.996 180 -165.0193 890 -221.8416 80 -259.0618 1000 - -NAME: 2,3,4'-Trihydroxy-4-Methoxybenzophenone -PRECURSORMZ: 259.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O5 -Ontology: -INCHIKEY: YYQLEVUVEAKBKB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001114; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -106.0047 130 -121.0291 170 -122.0006 80 -124.0157 90 -139.0405 160 -149.9962 1000 -165.01961 390 -200.0433 50 -203.8313 100 -221.8421 100 -244.03889 100 - -NAME: 2,3,4'-Trihydroxy-4-Methoxybenzophenone -PRECURSORMZ: 259.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O5 -Ontology: -INCHIKEY: YYQLEVUVEAKBKB-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1)C2=CC=C(OC)C(O)=C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001115; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 25 -106.0057 890 -106.4677 90 -107.046 80 -121.0293 80 -121.8437 70 -122.0011 160 -122.9506 50 -123.0063 120 -124.0152 1000 -125.0189 160 -138.9455 100 -149.9933 380 -151.99831 100 -166.8665 270 -167.86591 130 -168.8634 510 -171.0405 70 -186.86971 100 -187.03661 100 -190.66319 50 -202.8446 60 -203.8252 290 -208.9942 50 -216.0336 60 -243.02299 50 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde -PRECURSORMZ: 355.2299 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O3 -Ontology: -INCHIKEY: QAPOXOGEDXIOHD-VZRGJMDUSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 210.4977659 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -355.22971 1000 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde -PRECURSORMZ: 355.2299 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O3 -Ontology: -INCHIKEY: QAPOXOGEDXIOHD-VZRGJMDUSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 210.4977659 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -163.04269 90 -218.09689 50 -355.23071 1000 - -NAME: 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde -PRECURSORMZ: 355.2299 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O3 -Ontology: -INCHIKEY: QAPOXOGEDXIOHD-VZRGJMDUSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC=C(C)CCC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 210.4977659 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -135.0481 110 -136.05409 50 -147.0461 90 -163.04269 1000 -175.0426 450 -189.07359 50 -203.07381 120 -217.0881 250 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1611 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001130; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -303.1568 1000 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1611 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001131; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.9405 60 -165.4344 70 -174.95329 100 -228.7825 50 -255.88 120 -273.12061 130 -288.13559 650 -288.814 70 -302.57199 50 -303.16229 1000 - -NAME: 2,6-dihydroxy-7-methoxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one -PRECURSORMZ: 303.1611 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O4 -Ontology: -INCHIKEY: JKTSDLANZJEZMK-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=C(O)C=C2C3(C)CCC(O)C(C)(C)C3C1 -RETENTIONTIME: -CCS: 182.5682217 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -108.868 50 -126.2134 70 -141.1371 60 -145.07021 80 -161.8412 80 -176.6185 70 -202.00751 50 -203.0531 70 -203.8201 60 -231.101 60 -245.1162 410 -245.464 70 -256.11771 100 -263.18481 50 -263.73569 60 -266.25101 100 -273.11429 1000 -288.1424 920 -289.0094 60 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -239.035 1000 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -195.04359 80 -211.04041 110 -239.0349 1000 - -NAME: 2,6-dihydroxyanthraquinone -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: APAJFZPFBHMFQR-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2C(=O)C3=CC=C(O)C=C13 -RETENTIONTIME: -CCS: 154.2300023 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001135; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -117.0334 110 -139.0528 250 -141.0351 260 -153.03461 150 -154.04221 150 -167.05029 410 -182.0363 1000 -183.0425 190 -195.0419 180 -210.0311 640 -211.04041 580 -238.03101 70 -239.0351 140 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -138.0197 570 -139.02721 1000 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.0243 70 -138.0197 220 -139.0276 1000 - -NAME: 2-(1-hydroxy-1-methoxy-3-methylbutyl)-6-methyl-5H-[1,3]dioxolo[4,5-c]pyridin-4-one -PRECURSORMZ: 268.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C13H19NO5 -Ontology: -INCHIKEY: VVLWYFUJJAWYBP-UHFFFAOYSA-N -SMILES: OC=1N=C(C=C2OC(OC12)C(O)(OC)CC(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.0251 360 -138.02 130 -139.02679 1000 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: 175.8692845 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.0241 280 -149.0237 80 -151.0034 200 -175.0032 80 -301.0351 1000 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: 175.8692845 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.0342 70 -65.0034 70 -83.0132 80 -107.0134 190 -121.0286 60 -125.0241 1000 -147.00861 120 -148.01669 260 -149.02409 530 -151.0036 640 -175.00349 260 -283.02319 130 -301.03491 240 - -NAME: 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: NULZZCUABWZIRV-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C(O)=CC=CC3O -RETENTIONTIME: -CCS: 175.8692845 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001150; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -41.0024 110 -41.0045 60 -57.0349 500 -63.0242 390 -65.0035 1000 -77.0399 230 -83.0122 190 -83.0157 260 -91.0168 130 -91.0211 60 -92.0262 180 -105.0331 80 -107.0131 350 -109.0245 50 -117.0325 50 -119.0128 300 -121.0296 930 -125.0232 370 -145.0276 100 -147.008 160 -148.0164 960 -149.0233 540 -151.0016 150 -159.0433 80 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2064 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001159; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -349.5239 110 -357.20419 1000 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2064 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001160; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -120.054 90 -132.0594 50 -139.106 230 -161.08881 60 -162.0891 100 -164.04179 120 -175.1088 590 -175.98 50 -187.10989 270 -187.826 70 -197.1105 80 -201.7691 70 -206.7506 150 -219.09441 530 -220.0981 230 -227.1366 80 -281.2988 70 -295.19061 90 -296.19241 180 -297.15051 160 -311.15421 60 -312.46561 90 -313.20651 350 -357.1922 1000 - -NAME: 2-(2-hydroxy-6-methylhept-5-en-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid -PRECURSORMZ: 357.2064 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O4 -Ontology: -INCHIKEY: GZLIPAFSJXROEC-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=C(C=2OC(CC2C1)C(O)(C)CCC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 218.92305 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001161; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -120.0579 1000 -121.1056 90 -121.3567 70 -132.0533 430 -133.05859 210 -157.06461 230 -166.95689 70 -170.0699 140 -173.09779 180 -175.1087 730 -183.009 360 -186.097 60 -186.59219 70 -187.1131 50 -191.146 180 -195.08479 80 -228.28979 70 -243.1725 140 -250.2749 50 -297.14301 140 -299.1333 150 -333.4285 170 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.02289 70 -755.20007 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.02328 210 -755.2002 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: HKNBJSRIYRDSLB-MAWNCODISA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 254.5206459 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001167; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02589 50 -271.0209 100 -300.0235 1000 -301.0307 100 -755.19958 170 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1305 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.01981 160 -595.12421 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1305 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001175; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.01691 60 -300.0202 730 -301.02689 110 -595.12421 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 595.1305 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O16 -Ontology: -INCHIKEY: YNMFDPCLPIMRFD-PEXUZNNCSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 241.0849696 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02161 130 -271.01761 290 -300.0199 1000 -301.0246 70 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001183; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -315.0137 180 -330.03769 760 -345.061 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -133.0293 50 -215.03439 140 -287.01971 80 -312.0267 100 -315.01401 950 -330.03741 1000 -345.0603 100 - -NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-dimethoxychromen-4-one -PRECURSORMZ: 345.0616 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O8 -Ontology: -INCHIKEY: GLMWHQIFJIURES-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C(OC)=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 194.723149 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -67.019 80 -95.0131 60 -123.008 220 -133.02921 1000 -151.0033 330 -151.97549 60 -159.0443 130 -175.039 50 -178.99789 360 -180.9769 80 -187.0396 570 -201.0188 170 -203.0341 100 -213.0197 60 -215.0345 480 -241.0134 60 -243.03 60 -259.0238 70 -287.01901 120 -315.01361 130 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.2697493 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -315.0137 60 -330.03671 200 -331.04489 250 -477.10181 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.2697493 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -287.0162 80 -315.0141 480 -316.01999 220 -330.03711 980 -331.0451 1000 -477.10129 580 - -NAME: 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: PTUBUBVQXWVBPI-QJCKQCIOSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.2697493 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -149.0247 60 -165.9886 70 -175.0022 60 -178.99789 50 -231.0274 60 -243.02831 90 -259.02179 70 -270.0155 100 -271.0239 270 -287.0188 620 -315.01361 1000 -316.02069 250 -330.03549 120 -331.04568 70 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -446.08411 80 -447.09271 120 -593.14978 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001199; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.0192 180 -301.03531 250 -446.0849 400 -447.09229 500 -593.14917 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXLQUHPXGLZNGE-BJBZVNFPSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 255.9400965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -271.0246 220 -283.02429 70 -299.0195 1000 -300.02621 130 -301.0354 680 -446.08401 290 -447.09131 120 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0401 150 -593.1499 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001208; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04001 540 -593.14917 1000 - -NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MGYBYJXAXUBTQF-FOBVWLSUSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 278.2810965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0322 110 -285.04031 1000 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.0076 920 -135.04179 1000 -271.06061 880 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.0189 100 -135.008 260 -135.04379 1000 - -NAME: 3',4',7-Trihydroxyflavanone -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: MJBPUQUGJNAPAZ-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.0191 170 -134.03661 220 -135.0446 1000 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001219; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -249.0746 90 -363.10699 220 -389.10931 120 -525.16022 1000 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001220; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -59.014 500 -69.033 120 -69.036 90 -87.0079 240 -89.0247 230 -95.0495 90 -113.0222 400 -113.0266 70 -119.032 80 -119.0374 70 -121.0302 100 -121.0633 490 -138.99969 240 -139.03889 490 -149.0222 60 -165.05389 490 -179.0527 70 -183.05901 60 -183.0661 390 -209.045 310 -223.0584 260 -223.0649 80 -227.054 320 -249.07491 800 -363.1088 690 -389.10861 1000 -525.16168 820 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 525.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O13 -Ontology: -INCHIKEY: KQBFNIVRWYGXRN-QJMXJWGSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001221; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -43.019 160 -59.0146 1000 -59.0197 50 -69.0351 730 -71.0138 260 -87.0059 70 -89.0239 440 -95.0459 90 -95.0508 100 -101.0232 140 -106.036 60 -111.0081 60 -113.0231 380 -113.0274 130 -119.0332 130 -121.0266 110 -121.0654 760 -123.0425 60 -139.00169 300 -139.0352 80 -139.07091 80 -165.0535 330 -183.06329 130 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -541.15277 60 -677.2066 1000 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -137.05859 120 -139.0041 70 -163.03931 90 -181.0497 140 -273.0762 200 -317.10199 60 -343.0835 60 -361.09119 90 -429.1188 80 -497.1459 110 -515.15167 120 -541.15417 250 -677.20587 1000 - -NAME: 2-(3,4-dihydroxyphenyl)ethyl (4S,5Z,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-(2-hydroxyethylidene)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 677.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O16 -Ontology: -INCHIKEY: OEWYUGADRFSLPO-BDRQEEMSSA-N -SMILES: O=C(OCCC1=CC=C(O)C(O)=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C(=CCO)C2CC(=O)OCCC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 250.8947478 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -43.0175 70 -44.9993 50 -59.0141 250 -69.0347 90 -87.0094 80 -89.0244 120 -93.0338 180 -95.0129 60 -107.0491 360 -109.0647 60 -111.0053 50 -111.0416 120 -111.0455 170 -113.0218 70 -119.0465 240 -119.0499 190 -121.0275 90 -135.0443 80 -137.0215 150 -137.05949 1000 -139.004 380 -153.05409 170 -155.0703 270 -163.03931 500 -165.0157 60 -181.05009 820 -199.0596 120 -207.0293 90 -225.0388 70 -273.07559 210 -275.05289 70 -299.08951 50 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001233; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -315.01431 120 -316.02151 290 -331.04489 640 -477.1026 1000 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -287.01779 70 -315.01401 460 -316.02151 1000 -330.0368 110 -331.04471 590 -477.10199 360 - -NAME: 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: NAQNISJXKDSYJD-DHWIRCOFSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(OC)=C(O)C4 -RETENTIONTIME: -CCS: 214.5807493 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -242.02139 50 -259.0239 100 -270.0162 100 -271.02399 420 -287.0192 640 -315.0137 640 -316.02161 1000 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.1665 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001245; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -95.0498 60 -113.0237 60 -139.0032 70 -139.0367 70 -165.05521 60 -207.0648 80 -209.0439 60 -233.0818 110 -347.11249 1000 -509.1644 570 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.1665 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -69.0352 90 -87.0093 250 -89.0236 80 -95.0503 340 -113.024 380 -121.0304 230 -139.0031 450 -139.0358 330 -165.05521 340 -207.0652 330 -209.04491 190 -233.08099 520 -347.11261 1000 -389.10501 60 -509.16461 60 - -NAME: 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 509.1665 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O12 -Ontology: -INCHIKEY: KBDOXLBZVFQTMH-RXRQAHPVSA-N -SMILES: O=C(OCCC1=CC=C(O)C=C1)C2=COC(OC3OC(CO)C(O)C(O)C3O)C4C(C)CC(=O)C24O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0141 250 -69.0347 650 -71.0142 60 -87.0083 470 -89.0245 70 -95.0505 340 -111.009 180 -113.0242 740 -121.0293 250 -121.0619 100 -123.0438 90 -139.0038 1000 -165.05409 60 - -NAME: 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid -PRECURSORMZ: 230.1396 -PRECURSORTYPE: [M-H]- -FORMULA: C11H21NO4 -Ontology: -INCHIKEY: SWEPQJJUAVEABL-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C(O)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -130.08591 150 -184.94881 80 -186.14819 140 -230.13989 1000 - -NAME: 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid -PRECURSORMZ: 230.1396 -PRECURSORTYPE: [M-H]- -FORMULA: C11H21NO4 -Ontology: -INCHIKEY: SWEPQJJUAVEABL-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C(O)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.0615 50 -114.0895 80 -120.9373 160 -130.0867 1000 -138.944 60 -168.1348 50 -184.1337 60 -184.9498 80 -186.14619 90 -230.1382 230 - -NAME: 2-[(2-hydroxy-3-methylbutanoyl)amino]-4-methylpentanoic acid -PRECURSORMZ: 230.1396 -PRECURSORTYPE: [M-H]- -FORMULA: C11H21NO4 -Ontology: -INCHIKEY: SWEPQJJUAVEABL-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C(O)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001259; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -116.9277 60 -118.9368 190 -122.9494 170 -123.9434 50 -130.0843 220 -138.9438 1000 -140.94749 110 -142.0293 80 -166.86909 170 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2545 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -509.25311 1000 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2545 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -465.26321 90 -509.2533 1000 - -NAME: 2-[(2R,4aS,8S,8aS)-8-[2-[(4aS,7R,8aR)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5H-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid -PRECURSORMZ: 509.2545 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O7 -Ontology: -INCHIKEY: BSSWIRVAMSGQMG-RTTXQYISSA-N -SMILES: O=C(O)C(=C)C1CCC2(C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC34)C2C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001265; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -57.0345 170 -95.0497 140 -97.0295 50 -98.0369 150 -107.05 250 -109.063 50 -121.0645 80 -125.0589 70 -161.0966 590 -175.11259 380 -177.1275 90 -186.105 540 -187.11 100 -189.1282 1000 -201.1282 370 -204.11349 50 -205.12219 100 -219.1386 430 -233.11571 80 -245.11729 210 -263.12759 120 -275.1272 90 -465.26379 670 -509.25351 980 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0145 630 -71.0141 100 -89.025 460 -95.048 120 -95.0532 50 -101.0239 170 -113.0241 130 -119.0342 230 -127.0385 120 -139.0376 70 -143.0293 50 -161.04491 50 -179.0569 460 -223.05969 110 -241.0717 1000 -403.12149 90 -463.14279 310 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0147 1000 -71.0135 190 -89.0252 460 -95.0498 180 -95.0524 110 -101.0248 300 -113.0227 120 -119.0348 180 -121.0286 50 -127.0391 260 -139.0014 130 -139.0365 130 -165.0573 90 -241.07091 230 - -NAME: 2-[(2S,3S,4S)-3-[(1S)-1-acetyloxyethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 463.1457 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O13 -Ontology: -INCHIKEY: OPKOYMHTMXJHRG-GUDQPSSMSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C(OC(=O)C)C)C(=O)OC -RETENTIONTIME: -CCS: 208.1787924 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001271; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0147 1000 -67.0179 60 -68.9984 60 -71.0134 140 -89.0236 90 -95.0492 150 -101.0232 130 -111.007 80 -127.0393 230 -139.0036 190 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3964 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -746.39337 1000 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3964 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -157.017 180 -588.37878 250 -728.38171 90 -746.39917 1000 - -NAME: 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic aci -PRECURSORMZ: 746.3964 -PRECURSORTYPE: [M-H]- -FORMULA: C36H61NO15 -Ontology: -INCHIKEY: GQCJWFPDXATUKS-UHFFFAOYSA-N -SMILES: O=C(O)CC(C(=O)O)CC(=O)OC(CC(C)CCCCCCC(O)CC(O)C(N=C(O)C)C)C(OC(=O)CC(C(=O)O)CC(=O)O)C(C)CCCC -RETENTIONTIME: -CCS: 296.1107024 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -113.0245 80 -157.0145 1000 -588.37622 90 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -59.0138 170 -59.0151 180 -69.0347 130 -71.0144 170 -89.0248 730 -95.0501 80 -101.0245 260 -113.0252 140 -119.0351 370 -121.0298 520 -143.0347 80 -161.0463 110 -165.0555 370 -179.0598 440 -181.04961 70 -223.0605 500 -371.09769 1000 -403.1235 530 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0148 800 -69.035 230 -71.0144 350 -89.0248 730 -95.0502 260 -101.0243 400 -111.0087 130 -113.0245 190 -119.0362 220 -121.0299 1000 -123.0453 210 -127.0407 70 -139.00281 160 -147.0459 60 -165.05569 360 -179.06889 70 -181.0507 70 -223.06059 80 -371.09729 190 - -NAME: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: MQLSOVRLZHTATK-WNCYHATQSA-N -SMILES: O=C(O)CC1C(=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C)C(=O)OC -RETENTIONTIME: -CCS: 206.5198946 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -43.0195 70 -59.0146 1000 -67.0189 130 -68.9986 140 -69.0344 200 -71.0143 250 -89.0242 90 -95.0499 380 -101.0242 130 -111.009 260 -121.0294 630 -123.0446 290 -127.0379 70 -139.0031 190 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001293; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -197.119 70 -215.1273 200 -413.2554 1000 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001294; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -111.0807 90 -112.086 50 -135.12241 50 -171.1398 290 -197.11951 200 -201.11169 80 -215.1302 1000 -228.10741 70 -413.25421 280 - -NAME: 2-[5-[2-[2-[5-(2-hydroxybutyl)oxolan-2-yl]propanoyloxy]butyl]oxolan-2-yl]propanoic acid -PRECURSORMZ: 413.2544 -PRECURSORTYPE: [M-H]- -FORMULA: C22H38O7 -Ontology: -INCHIKEY: WGVQPPKZKAJDGR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)CC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -103.9054 700 -111.0802 1000 -137.29469 70 -142.8459 60 -143.48129 110 -157.09241 120 -166.8894 140 -167.09621 80 -196.8903 100 -208.3047 70 -229.0836 140 -230.1304 220 -244.1606 80 -328.26331 140 -330.9249 60 -337.53421 170 -352.34109 90 -353.16971 120 -361.7576 280 -364.43329 90 -365.57111 60 -374.5361 250 -387.47891 80 -401.44269 140 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -289.07159 1000 -421.1131 280 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.0225 50 -137.0237 70 -245.08121 160 -289.07111 1000 - -NAME: 2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]oxane-3,4,5-triol -PRECURSORMZ: 421.114 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O10 -Ontology: -INCHIKEY: UQKKDJWFQBNZBJ-PTVYBAHFSA-N -SMILES: OC1=CC=C(C=C1O)C2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: 195.2282166 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.0345 100 -81.03 60 -81.0363 130 -83.0134 170 -95.0494 170 -97.0291 270 -109.0292 1000 -121.0298 270 -122.0406 50 -123.0448 750 -125.0235 710 -135.0423 100 -137.0238 650 -138.0267 70 -139.0367 80 -149.02341 250 -150.02831 80 -151.03819 450 -159.0414 50 -160.0567 60 -161.0217 60 -161.05389 140 -161.0641 100 -162.0289 80 -164.013 150 -165.01801 280 -175.03909 80 -175.073 60 -175.0806 50 -179.03281 190 -187.0359 120 -187.04311 110 -188.04849 230 -199.0769 50 -202.06351 100 -203.07179 620 -205.04961 290 -221.08099 230 -227.0675 70 -245.0813 330 -289.0697 160 - -NAME: 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 382.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O6 -Ontology: -INCHIKEY: IXQCQOLLSMIABK-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1N=C(O)C2N(C(=O)C3=CC=C(C=C3)N(=O)=O)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -219.07471 60 -382.10309 1000 - -NAME: 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 382.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O6 -Ontology: -INCHIKEY: IXQCQOLLSMIABK-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1N=C(O)C2N(C(=O)C3=CC=C(C=C3)N(=O)=O)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -122.0258 320 -136.0406 70 -151.0266 110 -163.04739 90 -191.0838 80 -219.0775 1000 -241.0621 110 -245.0565 140 -338.11441 130 -382.10461 770 - -NAME: 2-[[1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 382.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C19H17N3O6 -Ontology: -INCHIKEY: IXQCQOLLSMIABK-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=CC1N=C(O)C2N(C(=O)C3=CC=C(C=C3)N(=O)=O)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -121.0312 130 -122.0256 1000 -136.0419 110 -151.0285 140 -152.0296 70 -163.052 190 -217.0271 60 -219.08189 100 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.8655 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1557.85583 1000 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.8655 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1557.86804 1000 - -NAME: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-acetamido-3-phenylpropanoyl)amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[1-[4-hydroxy-2-[[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]pentanediamide -PRECURSORMZ: 1557.8655 -PRECURSORTYPE: [M-H]- -FORMULA: C76H118N16O19 -Ontology: -INCHIKEY: OESVNVWXOTVKHT-UHFFFAOYSA-N -SMILES: O=C(N1CC(O)CC1C(O)=NC(C(O)=NC(CO)CC=2C=CC=CC2)(C)C)C(N=C(O)C(N=C(O)C3N(C(=O)C(N=C(O)C(N=C(O)C(N=C(O)CN=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C)CC=4C=CC=CC4)(C)C)(C)C)(C)C)C(C)C)CC(C)C)(C)C)(C)C)CC(O)C3)CCC(=N)O)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1557.86169 1000 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -167.0345 160 -296.11301 1000 -446.1438 210 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -100.0043 350 -144.0311 240 -149.02431 120 -167.03481 80 -195.06619 60 -252.0881 330 -296.1142 1000 - -NAME: 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid -PRECURSORMZ: 446.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C22H25NO9 -Ontology: -INCHIKEY: NJVQCZVYEIAGLE-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=C(C(O)=C(C2C)C)C)C=C1C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -100.0046 1000 -105.0343 120 -133.0652 130 -144.03059 60 -149.02431 200 -151.0757 330 -162.09351 50 -177.0556 370 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.433 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -200.0571 100 -708.43231 1000 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.433 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -158.04539 80 -182.0453 250 -200.05569 450 -201.058 50 -708.43213 1000 - -NAME: 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid -PRECURSORMZ: 708.433 -PRECURSORTYPE: [M-H]- -FORMULA: C38H63NO11 -Ontology: -INCHIKEY: IOMBMOCSWVAYQU-UHFFFAOYSA-N -SMILES: O=C(O)CN=C(O)CC(O)(C)CC(=O)OC1C(O)CC2(C3=C(CCC2C1(C)C)C4(C)CCC(C(CO)CCC(O)C(O)(C)C)C4(C)C(O)C3)C -RETENTIONTIME: -CCS: 277.7427917 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -116.0358 80 -138.0569 360 -158.04559 270 -182.0459 1000 -200.0565 280 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.4958 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -915.49469 1000 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.4958 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -915.49579 1000 - -NAME: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol -PRECURSORMZ: 915.4958 -PRECURSORTYPE: [M-H]- -FORMULA: C46H76O18 -Ontology: -INCHIKEY: HBCGNAJUSBIBGA-UHFFFAOYSA-N -SMILES: OCC1OC(OCC2OC(OC3CC4=CCC5C(CCC6(C)C(CCC56)C(C)C(OC7OC(CO)C(O)C(O)C7O)CC(=C(C)C)C)C4(C)C(O)C3)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -101.0244 210 -113.0241 130 -119.0349 260 -131.03461 60 -143.0349 60 -161.0455 120 -179.05589 310 -221.06689 180 -915.49548 1000 - -NAME: 2-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 417.1558 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: -INCHIKEY: XRWVZSPWRNDJNS-UHFFFAOYSA-N -SMILES: O=C1C(C(=O)C)=C(O)C(C(O)=C1CC=2C(O)=C(C(O)=C(C2O)C)C(=O)CCC)(C)C -RETENTIONTIME: -CCS: 212.7660038 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -195.0659 140 -207.0656 80 -209.08141 150 -221.0817 60 -417.155 1000 - -NAME: 2-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 417.1558 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: -INCHIKEY: XRWVZSPWRNDJNS-UHFFFAOYSA-N -SMILES: O=C1C(C(=O)C)=C(O)C(C(O)=C1CC=2C(O)=C(C(O)=C(C2O)C)C(=O)CCC)(C)C -RETENTIONTIME: -CCS: 212.7660038 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -195.0663 810 -207.0661 430 -209.0818 1000 -221.0818 300 -417.15649 150 - -NAME: 2-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one -PRECURSORMZ: 417.1558 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O8 -Ontology: -INCHIKEY: XRWVZSPWRNDJNS-UHFFFAOYSA-N -SMILES: O=C1C(C(=O)C)=C(O)C(C(O)=C1CC=2C(O)=C(C(O)=C(C2O)C)C(=O)CCC)(C)C -RETENTIONTIME: -CCS: 212.7660038 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -139.04021 180 -151.0755 380 -153.05569 60 -163.0762 70 -165.09219 600 -195.0663 690 -207.06641 160 -209.0825 1000 -221.0818 220 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -163.06039 1000 -251.10361 170 -397.16071 300 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001354; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.0241 110 -163.061 1000 -251.1028 70 - -NAME: 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid -PRECURSORMZ: 397.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C18H26N2O8 -Ontology: -INCHIKEY: NFINSJKQOBJWEB-WAQLSPKVSA-N -SMILES: O=C(O)C(N)CCC(O)=NC=1C=CC=CC1COC(=O)C(O)(C(O)C)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -101.0242 1000 -119.0326 80 -163.0605 260 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0457 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -123.0085 350 -138.0314 580 -152.95399 90 -160.84219 140 -162.8385 260 -166.9989 510 -182.0215 1000 -197.04601 770 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0457 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.0089 1000 -138.0321 220 -160.84261 60 -162.8387 150 -166.99809 490 -182.0208 100 - -NAME: 2-Hydroxy-3,4-Dimethoxybenzoic Acid -PRECURSORMZ: 197.0457 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O5 -Ontology: -INCHIKEY: CJFQIVAOBBTJCI-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC=C(OC)C(OC)=C1O -RETENTIONTIME: -CCS: 148.6233878 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.1446 70 -123.0076 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2228 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -363.23489 50 -407.22321 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2228 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -293.1561 140 -305.15579 530 -348.2113 190 -349.1481 80 -363.2348 1000 -407.22379 960 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-(2-phenylethyl)benzoic acid -PRECURSORMZ: 407.2228 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O4 -Ontology: -INCHIKEY: KTBAIBUBSGVINZ-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCC=2C=CC=CC2)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -159.04539 340 -250.0999 100 -257.15579 70 -293.1539 430 -305.15439 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2401 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.25049 80 -373.24051 1000 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2401 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -259.17169 130 -271.17209 310 -315.1629 70 -329.2511 1000 -373.24011 510 - -NAME: 2-hydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)-6-pentylbenzoic acid -PRECURSORMZ: 373.2401 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O4 -Ontology: P-methoxybenzoic acids and derivatives -INCHIKEY: ONMLNUSSUHTGJO-UHFFFAOYSA-N -SMILES: O=C(O)C=1C(O)=C(C(OC)=C(C1CCCCC)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -159.04581 60 -203.1082 60 -216.1165 260 -259.17139 700 -271.17139 1000 - -NAME: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid -PRECURSORMZ: 341.2144 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O3 -Ontology: -INCHIKEY: QUVGEKPNSCFQIR-UTOQUPLUSA-N -SMILES: O=C(O)C=1C(O)=CC=CC1CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 224.5861732 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -297.22369 80 -341.21329 1000 - -NAME: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid -PRECURSORMZ: 341.2144 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O3 -Ontology: -INCHIKEY: QUVGEKPNSCFQIR-UTOQUPLUSA-N -SMILES: O=C(O)C=1C(O)=CC=CC1CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 224.5861732 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -295.20679 80 -297.22391 1000 -341.21301 460 - -NAME: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trienyl]benzoic acid -PRECURSORMZ: 341.2144 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O3 -Ontology: -INCHIKEY: QUVGEKPNSCFQIR-UTOQUPLUSA-N -SMILES: O=C(O)C=1C(O)=CC=CC1CCCCCCCC=CCC=CCC=C -RETENTIONTIME: -CCS: 224.5861732 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -106.0434 890 -119.0507 1000 -133.0663 300 -161.09801 60 -175.1144 80 - -NAME: 2-Hydroxychalcone -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: UDOOPSJCRMKSGL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -176.9722 260 -195.075 130 -223.02139 510 -223.06841 1000 -223.1192 60 - -NAME: 2-Hydroxychalcone -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: UDOOPSJCRMKSGL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -42.998 50 -74.9856 330 -74.9913 50 -77.0358 70 -88.9899 50 -93.0262 310 -93.0327 80 -101.0352 120 -117.0257 100 -117.0319 50 -119.0459 110 -121.0242 130 -132.9841 170 -147.03661 90 -148.9962 90 -149.0029 70 -176.9689 70 -176.98151 100 -177 60 -179.0056 60 -193.05589 90 -195.07581 1000 -204.0575 60 -205.064 130 -206.9879 90 -221.07179 50 -221.0909 50 -222.0658 70 -223.0204 980 -223.06329 500 -223.078 110 -223.1254 70 - -NAME: 2-Hydroxychalcone -PRECURSORMZ: 223.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O2 -Ontology: -INCHIKEY: UDOOPSJCRMKSGL-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1O)C=2C=CC=CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 329 -25.2711 60 -27.1301 50 -28.8987 60 -32.634 50 -36.0865 60 -36.2284 60 -36.7926 60 -36.963 100 -37.8433 50 -39.5159 70 -39.7001 70 -40.8016 50 -41.9969 90 -42.9905 90 -42.9954 610 -43.02 60 -43.027 70 -43.2198 90 -44.8023 50 -44.9934 110 -44.997 140 -45.0113 50 -45.0469 50 -45.5078 60 -47.0072 150 -49.3296 60 -50.189 70 -50.4527 60 -50.6785 60 -51.4193 60 -52.6584 50 -53.2269 80 -54.2478 50 -54.4232 50 -56.9968 60 -58.1394 60 -58.5429 50 -59.2029 60 -59.96 50 -59.9666 360 -59.9752 80 -60.2474 70 -62.2331 50 -65.0339 70 -65.0856 50 -66.9506 130 -67.1467 60 -67.6262 60 -68.7817 60 -69.8495 60 -70.2919 70 -71.2235 50 -71.6732 60 -73.0012 190 -73.0224 60 -74.7561 140 -74.9842 780 -74.9876 1000 -74.9924 90 -75.006 90 -75.0144 210 -75.0304 210 -75.0469 80 -75.0568 60 -75.0639 100 -75.0697 60 -75.195 50 -75.3198 50 -75.3737 70 -75.9694 130 -76.9653 70 -76.9809 70 -77.6001 70 -77.7734 60 -79.2433 60 -80.2594 50 -80.8707 80 -81.88 60 -83.0126 60 -83.2008 70 -84.1716 50 -86.9739 70 -87.0476 50 -88.2447 50 -88.9927 190 -89.1234 50 -89.8092 50 -90.706 50 -90.9883 110 -91.0771 60 -91.5039 60 -92.0202 210 -92.1502 70 -93.024 160 -93.0299 740 -93.0364 70 -93.0623 150 -93.0739 50 -93.3693 60 -93.4773 50 -94.1388 50 -95.9708 60 -96.0524 60 -97.6533 50 -98.354 60 -99.5418 60 -99.7899 50 -100.6893 60 -101.0312 470 -101.0568 110 -101.5539 50 -101.7575 50 -102.9313 50 -103.0465 130 -103.1806 70 -104.1417 60 -105.7366 60 -106.6172 60 -107.9807 60 -109.1778 50 -110.1586 60 -110.6647 50 -111.1997 50 -111.6612 60 -112.0426 60 -112.4853 70 -114.0954 60 -114.3877 70 -114.5084 60 -114.7202 60 -115.2829 60 -116.0127 60 -116.4554 60 -116.6682 50 -116.9904 60 -117.0285 380 -117.1829 70 -117.2136 80 -118.1095 50 -118.8868 100 -118.9571 90 -119.6066 50 -119.9351 70 -121.8098 50 -122.8074 70 -123.513 60 -123.8161 50 -124.4529 50 -125.0448 60 -125.2882 50 -126.2187 60 -126.4276 50 -126.6864 60 -128.47479 60 -131.0377 60 -131.8329 100 -131.8828 60 -132.6832 200 -132.7406 80 -132.9063 110 -132.9783 60 -133.02589 80 -133.1525 80 -133.5099 50 -134.0798 80 -134.155 50 -134.79671 60 -134.82401 50 -134.95869 210 -136.64549 50 -137.1963 50 -137.7292 50 -137.87151 60 -138.3645 90 -138.4063 60 -138.70889 50 -138.7506 50 -138.8161 60 -138.91521 60 -139.7355 60 -140.2513 70 -141.02409 60 -142.2469 50 -143.97771 60 -143.98981 50 -144.9451 60 -145.0087 80 -145.02431 50 -145.2057 60 -145.5343 70 -146.19299 50 -146.4848 50 -146.8877 60 -146.98689 60 -147.3683 50 -147.4063 50 -147.6711 60 -148.2746 70 -149.0002 120 -149.0056 620 -149.01891 100 -149.0302 100 -149.04739 50 -149.2849 90 -149.73309 50 -150.9774 110 -151.7029 60 -151.7491 60 -152.0166 60 -153.7285 70 -153.99741 50 -154.46899 60 -154.778 60 -154.8828 60 -155.87801 50 -157.58 80 -157.8214 60 -157.8356 70 -158.2377 50 -159.81841 50 -160.2007 60 -161.6843 80 -163.70039 60 -164.0567 90 -164.18111 60 -164.7675 60 -166.8651 210 -166.9232 70 -167.257 60 -167.60451 50 -167.73351 80 -168.86639 120 -168.8804 70 -168.9128 50 -169.11501 50 -169.2081 50 -169.2442 60 -169.5136 60 -171.657 80 -172.0701 60 -173.09081 80 -173.12579 60 -173.81441 80 -175.7749 50 -176.0874 60 -176.7375 60 -178.9207 60 -179.20869 60 -179.30141 60 -179.8371 60 -180.0553 60 -181.3956 50 -181.8967 50 -182.5305 60 -183.03979 50 -183.3055 80 -183.7088 60 -183.9478 50 -184.29269 70 -184.32719 60 -184.48331 50 -184.5403 50 -185.6378 70 -186.6409 50 -186.8047 60 -186.86391 50 -187.20911 60 -187.4166 50 -187.68871 50 -187.85741 50 -188.22729 50 -188.4471 60 -189.19839 60 -189.4024 50 -190.8154 60 -191.52541 60 -191.9174 50 -191.9623 70 -192.22659 80 -192.4101 50 -192.98711 50 -193.0267 70 -193.0544 150 -193.0775 100 -193.0976 120 -194.5602 50 -194.7775 60 -195.0822 70 -195.2216 60 -195.5786 70 -195.8768 60 -196.50571 70 -197.8019 60 -198.5511 50 -199.04939 50 -199.187 50 -199.4854 60 -199.97659 60 -200.4102 60 -200.4613 50 -201.5354 50 -205.36301 60 -205.4351 50 -205.6373 50 -206.77969 50 -206.9911 110 -207.17889 70 -207.2327 50 -207.4077 70 -208.2057 60 -208.89951 70 -209.61729 50 -210.858 50 -211.0488 70 -212.2271 70 -212.3338 50 -213.315 70 -213.8504 90 -215.77229 70 -216.13609 50 -216.3672 60 -216.6508 50 -217.3765 60 -218.8053 60 -219.67751 50 -220.4128 50 -222.0652 60 -222.3427 60 -223.07919 60 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.1452 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001393; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -154.7169 160 -156.46581 110 -167.0695 50 -200.63251 60 -201.0739 250 -216.0589 80 -218.82069 80 -219.03619 60 -220.0856 110 -251.2178 260 -282.1243 60 -290.1073 60 -311.1651 210 -312.16821 200 -313.15289 80 -314.8952 60 -325.18771 60 -334.11249 160 -335.10919 120 -336.8147 120 -341.12549 90 -344.55869 50 -353.59131 70 -366.1264 270 -366.90948 110 -389.0983 50 -396.14319 1000 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.1452 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001394; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -136.04021 190 -145.06889 130 -151.0612 160 -167.0704 60 -175.03729 150 -176.07381 120 -188.1692 70 -190.0665 70 -194.03059 170 -201.04131 240 -234.08791 60 -235.0027 170 -240.6638 60 -264.10269 90 -266.0831 360 -268.0954 120 -290.18039 60 -293.07019 80 -311.1683 1000 -315.8905 60 -318.11569 110 -325.1734 180 -328.1767 80 -330.06601 170 -333.11139 690 -334.11819 760 -338.13629 100 -341.202 70 -351.11111 110 -353.13391 90 -354.26199 110 -366.1344 160 -381.1301 90 - -NAME: 2-methoxy-3,5-dimethyl-6-[(4Z)-4-[(E)-2-methyl-3-(4-nitrophenyl)prop-2-enylidene]oxolan-2-yl]pyran-4-one -PRECURSORMZ: 396.1452 -PRECURSORTYPE: [M-H]- -FORMULA: C22H23NO6 -Ontology: -INCHIKEY: GQKXCBCSVYJUMI-RCGCBBHSSA-N -SMILES: O=C1C(=C(OC(=C1C)C2OCC(=CC(=CC3=CC=C(C=C3)N(=O)=O)C)C2)OC)C -RETENTIONTIME: -CCS: 193.8621812 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001395; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 58 -100.0248 150 -100.1038 60 -100.6827 70 -101.2192 100 -101.3885 70 -101.5578 50 -104.3178 100 -108.2309 230 -123.0353 520 -123.1546 50 -125.058 700 -125.9292 210 -131.0316 320 -131.9704 110 -134.89481 320 -138.019 470 -139.8974 600 -142.9082 60 -144.6487 70 -175.0434 150 -176.84731 190 -183.0132 440 -184.021 530 -189.0666 100 -189.0928 90 -197.02769 210 -198.3817 60 -204.0265 200 -214.06841 70 -218.97279 180 -219.96761 100 -225.0706 190 -225.88251 110 -228.0639 140 -229.0524 210 -247.0789 390 -247.3373 120 -267.0874 70 -274.54471 80 -278.0687 330 -286.71289 140 -290.07281 100 -291.09329 280 -292.09729 260 -297.1503 540 -306.1181 510 -309.8446 190 -311.1785 1000 -312.16629 70 -312.9328 320 -313.16779 180 -316.37149 80 -325.1907 310 -326.00201 210 -326.1922 190 -333.48111 100 -348.1001 100 -350.09641 300 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -663.37299 1000 -663.50751 50 -663.87421 300 -664.37219 160 -744.39563 280 -744.89978 170 -825.42059 140 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -663.37262 1000 -663.86987 160 -664.37439 170 - -NAME: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aS,6bR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate -PRECURSORMZ: 825.4278 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O16 -Ontology: -INCHIKEY: XPZGXZBKRPZWMJ-NSUQAVABSA-N -SMILES: O=C(OC)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC4(C(=CCC5C6(C)CC(O)C(OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C2C1)C -RETENTIONTIME: -CCS: 275.2618418 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -663.37311 1000 -664.37622 220 - -NAME: 2-O-Rhamnosylvitexin -PRECURSORMZ: 577.1564 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.8394309 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -413.0838 110 -577.15472 1000 - -NAME: 2-O-Rhamnosylvitexin -PRECURSORMZ: 577.1564 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.8394309 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -293.04568 460 -311.05731 70 -413.0853 920 -457.0976 140 -577.15692 1000 - -NAME: 2-O-Rhamnosylvitexin -PRECURSORMZ: 577.1564 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: LYGPBZVKGHHTIE-HUBYJIGHSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.8394309 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -293.04761 1000 -311.0596 240 -413.07932 70 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0409 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.04059 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0409 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.0025 80 -285.04089 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0409 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0134 100 -132.02119 90 -133.02901 1000 -151.0009 60 -175.0397 60 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -305.1629 60 -506.2438 1000 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -113.0359 60 -186.0562 70 -217.09979 180 -231.11571 160 -248.14101 50 -274.12189 950 -288.1398 260 -305.16422 600 -319.18179 90 -506.2442 1000 - -NAME: 3,15-dibenzyl-1,4,12-trimethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone -PRECURSORMZ: 506.2408 -PRECURSORTYPE: [M-H]- -FORMULA: C27H33N5O5 -Ontology: -INCHIKEY: MSIMWLAIWYFFLY-UHFFFAOYSA-N -SMILES: O=C1N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCC(O)=NC1)C)CC=2C=CC=CC2)CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -101.0733 120 -103.0549 70 -112.0302 70 -113.0367 1000 -125.0375 110 -126.0453 90 -127.0528 370 -138.0668 60 -139.0529 50 -142.0629 170 -144.0788 460 -146.06329 470 -156.0811 280 -158.06171 120 -160.0778 300 -161.0784 70 -170.0578 150 -170.0856 100 -172.07581 60 -174.0952 100 -186.05881 470 -188.07339 60 -199.0891 70 -200.07491 230 -213.10361 330 -217.1019 900 -231.1172 340 -274.12369 580 -288.13461 60 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0983 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001429; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0242 230 -175.02209 140 -329.06729 510 -505.0961 1000 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0983 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001430; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0249 370 -175.0267 60 -314.04581 110 -329.0665 1000 - -NAME: 3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 505.0983 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O13 -Ontology: -INCHIKEY: IHGAMZBDEOTTEW-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C(OC)=C(OC3=C2)C=4C=CC(O)=C(OC)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001431; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -113.0225 90 -243.02789 180 -271.02161 460 -285.03711 300 -286.04279 200 -299.0163 190 -314.04199 1000 -329.0668 260 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001432; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -103.0546 1000 -105.069 60 -131.0484 80 -133.06461 210 -178.0609 60 -237.0753 660 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -103.0544 1000 -133.0663 70 - -NAME: 3,4,5-trimethoxycinnamic acid -PRECURSORMZ: 237.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: YTFVRYKNXDADBI-SNAWJCMRSA-N -SMILES: O=C(O)C=CC1=CC(OC)=C(OC)C(OC)=C1 -RETENTIONTIME: -CCS: 171.3984759 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 842 -25.7531 60 -26.1586 50 -26.179 100 -27.0457 50 -27.1509 60 -27.4521 50 -27.7323 60 -27.8171 50 -27.9326 50 -28.5505 80 -29.5391 60 -29.8393 80 -30.0617 50 -30.3655 70 -30.5864 50 -31.2621 50 -31.4899 70 -31.6731 70 -32.146 60 -32.2886 50 -32.3284 50 -32.6366 60 -32.944 60 -32.9477 60 -33.4232 70 -33.4861 60 -33.7487 70 -33.9224 50 -34.6775 60 -34.9856 50 -35.0843 60 -35.7982 50 -36.2012 80 -36.466 60 -36.7327 70 -36.931 50 -37.1655 50 -37.3398 50 -39.0225 90 -39.0999 60 -39.3423 70 -39.8031 50 -42.3128 60 -42.9967 100 -43 120 -43.0103 70 -43.2039 70 -43.2605 60 -43.4192 60 -43.4512 70 -43.8412 50 -44.1806 60 -44.3075 60 -45.0646 50 -45.4481 50 -45.7926 60 -45.914 70 -46.1801 60 -47.1005 50 -47.3254 60 -48.4025 80 -50.6463 60 -51.4879 50 -51.5272 60 -51.6567 200 -51.6687 70 -51.9425 80 -52.1729 60 -53.652 50 -54.2782 50 -54.3594 50 -54.3797 70 -54.4551 50 -54.7712 50 -54.8831 50 -55.0175 130 -57.0817 50 -57.3637 60 -57.6559 70 -57.7384 50 -58.1794 50 -58.4846 80 -58.8668 70 -59.783 60 -60.749 50 -60.86 70 -61.0852 50 -61.1316 50 -61.4295 60 -61.4823 50 -62.161 70 -62.3341 60 -63.9585 60 -64.5078 60 -64.5299 60 -65.3035 50 -66.0091 90 -66.0438 70 -66.2415 60 -66.2628 60 -66.498 60 -66.787 60 -67.304 50 -67.3507 60 -67.6932 50 -68.3371 80 -68.39 70 -68.614 50 -68.6842 90 -68.7637 50 -68.8131 60 -69.1503 50 -69.5091 60 -69.8553 60 -70.2367 70 -70.3396 50 -70.4018 70 -71.2252 50 -71.3728 80 -72.0512 70 -72.1153 50 -72.5446 70 -72.8924 50 -73.6928 60 -73.7579 50 -73.9081 80 -74.2574 50 -75.2154 50 -75.3527 60 -76.1929 60 -76.2865 60 -76.3445 70 -76.6074 120 -76.9742 160 -77.7378 50 -77.867 60 -77.9803 60 -78.0478 60 -78.403 60 -78.9535 100 -79.0568 140 -79.0846 50 -79.1267 60 -79.4692 60 -79.7448 60 -79.8301 50 -79.9542 100 -80.36 50 -80.6064 70 -80.6289 60 -80.97 50 -81.0316 50 -81.2433 80 -81.7226 50 -81.7687 60 -82.252 70 -82.4282 50 -82.5523 60 -82.7652 60 -83.2325 70 -84.5892 50 -84.8186 50 -85.1882 50 -85.3858 70 -85.5785 50 -85.6762 50 -85.7698 50 -85.9834 50 -86.0302 50 -86.3071 80 -86.3995 70 -87.8139 100 -87.9667 50 -89.1111 60 -89.2458 60 -89.3362 60 -89.4865 50 -89.7152 70 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90 -123.3153 60 -123.7067 60 -123.8511 70 -123.9361 50 -124.0627 60 -124.3671 60 -124.5594 60 -126.3172 50 -126.8805 80 -127.0773 60 -127.2562 50 -127.4259 60 -127.5083 50 -128.1832 70 -128.62469 50 -128.67931 50 -128.8349 60 -129.02319 60 -129.4966 60 -129.96339 60 -130.1347 60 -130.2865 60 -130.3387 60 -130.9232 60 -131.10921 60 -131.493 70 -131.6783 60 -132.96159 60 -133.2002 50 -133.87109 80 -133.97951 100 -134.0314 420 -134.0414 370 -134.0721 110 -134.091 90 -134.1257 70 -134.1599 60 -134.18961 50 -134.2196 70 -134.2663 90 -134.537 80 -134.6403 50 -134.72121 60 -134.89259 60 -134.95261 60 -135.04179 110 -135.0538 120 -135.1469 60 -135.1983 50 -135.5238 60 -135.737 70 -135.8658 50 -136.0231 50 -136.08051 50 -136.93381 110 -136.9917 60 -137.13161 60 -137.3282 70 -137.58121 90 -138.59241 50 -138.80141 50 -138.8647 100 -138.94009 90 -138.98981 50 -139.0498 50 -139.5726 50 -139.6073 50 -139.71741 50 -139.94479 70 -140.32941 50 -140.429 50 -140.4702 60 -140.5242 50 -140.9879 60 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-224.49609 50 -224.7114 70 -225.4073 60 -225.57539 70 -225.7252 80 -225.9025 50 -226.1154 80 -226.31799 60 -226.45731 60 -226.57671 70 -226.6136 60 -227.05479 60 -227.65109 60 -227.82381 80 -228.3116 50 -228.3425 70 -228.3896 60 -229.0107 50 -229.4771 60 -229.62849 50 -229.9062 50 -229.96181 120 -229.9931 80 -230.02 50 -230.0627 70 -230.17149 50 -230.71561 80 -230.79581 50 -230.8976 60 -231.00439 80 -231.18311 60 -231.3085 50 -231.37801 50 -231.5072 50 -231.5813 70 -231.66 70 -231.7094 70 -231.82381 70 -231.9456 50 -232.08231 120 -232.3304 60 -232.3959 50 -232.9437 50 -233.00121 60 -233.58791 60 -233.9156 60 -234.09821 50 -234.12331 60 -234.15961 50 -234.1788 80 -234.24899 70 -234.7852 60 -234.8634 50 -235.1366 60 -235.23061 60 -235.4413 90 -235.53 70 -235.87331 50 -236.03819 50 -236.1532 70 -237.0408 110 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001438; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -353.0853 200 -515.11768 1000 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -155.032 50 -173.0459 520 -179.0359 510 -191.0535 80 -203.0351 50 -335.07669 160 -353.08719 1000 -515.11737 640 - -NAME: 3,4-di-O-caffeoylquinic acid -PRECURSORMZ: 515.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O12 -Ontology: -INCHIKEY: UFCLZKMFXSILNL-RVXRWRFUSA-N -SMILES: O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=CC2=CC=C(O)C(O)=C2)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 208.9993028 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -111.0414 60 -135.0459 520 -155.03571 120 -161.02319 280 -173.0434 1000 -179.0345 630 -191.05589 620 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1708 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -327.11981 90 -355.1181 1000 -489.17429 120 -517.17023 800 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1708 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -327.12299 680 -351.12329 180 -355.11771 1000 -489.17291 200 -517.16962 80 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 517.1708 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O11 -Ontology: -INCHIKEY: DZBBOCDYINLWCH-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C(C(OC3OC(CO)C(O)C(O)C3O)=CC2OC(C4=CC=C(O)C=C4)C1O)CC=C(C)C -RETENTIONTIME: -CCS: 240.2086227 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -177.01711 70 -193.086 460 -219.0652 290 -221.0811 60 -247.06129 120 -283.13269 120 -311.1272 60 -327.12299 1000 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -178.99809 50 -259.06091 550 -283.06161 130 -287.056 1000 -301.0708 60 -421.1127 300 -449.10791 560 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001454; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.0243 110 -151.0034 60 -178.99809 110 -243.0665 60 -259.0607 1000 -283.06079 170 -287.05579 460 -301.07089 110 -421.11179 90 - -NAME: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 449.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O11 -Ontology: -INCHIKEY: UDIXYHJHYVDNOG-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1O -RETENTIONTIME: -CCS: 219.3510512 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -57.034 90 -65.0021 60 -81.0349 70 -83.0137 110 -93.035 110 -107.0148 130 -125.0246 1000 -133.03011 50 -151.0033 430 -152.0105 160 -153.0191 150 -172.0526 120 -173.0607 250 -177.05569 130 -178.9973 210 -181.01331 70 -201.0538 70 -215.071 370 -241.0495 70 -243.0654 80 -259.06049 910 -283.05969 60 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -219.84489 60 -253.04849 1000 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -225.0551 60 -253.05119 1000 - -NAME: 3,7-Dihydroxyflavone -PRECURSORMZ: 253.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: UWQJWDYDYIJWKY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 166.1298898 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -117.0311 160 -119.0206 70 -127.0538 70 -141.06799 50 -151.0535 70 -152.0592 80 -166.86549 250 -174.9987 60 -179.0488 110 -180.05589 110 -195.04581 1000 -201.8338 110 -207.04311 80 -208.05161 230 -223.0394 380 -224.045 170 -236.048 70 -253.0481 70 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -537.08569 1000 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001466; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.0041 560 -385.07211 250 -443.03809 240 -537.08228 1000 - -NAME: 3,8'-Biapigenin -PRECURSORMZ: 537.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: IQAMTZLKUHMPPE-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=CC(O)=C2C=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 233.6391731 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001467; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.0137 320 -151.00349 820 -309.03751 60 -375.04501 80 -385.07129 1000 -443.04089 140 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001468; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -253.0464 180 -268.07181 910 -283.09531 1000 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -225.052 230 -253.049 1000 -268.07089 880 -283.0961 60 - -NAME: 3,9-Dimethoxypterocarpan -PRECURSORMZ: 283.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C17H16O4 -Ontology: -INCHIKEY: VPGIGLKLCFOWDN-UHFFFAOYSA-N -SMILES: O(C1=CC=C2C(OCC3C4=CC=C(OC)C=C4OC23)=C1)C -RETENTIONTIME: -CCS: 181.1006093 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -181.05811 70 -182.0361 110 -183.0424 510 -197.0535 90 -197.0648 80 -209.05499 150 -225.05521 1000 -253.04131 60 -253.0507 160 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001474; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -329.06491 1000 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001475; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02451 80 -284.0322 70 -329.06711 1000 - -NAME: 3-(1,2-dihydroxypropyl)-1,6,8-trihydroxyanthracene-9,10-dione -PRECURSORMZ: 329.0672 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: BMKQPAJRQUUYGC-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C(O)C(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -239.0327 70 -255.0289 90 -283.02341 1000 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -296.02579 60 -311.056 1000 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -296.03131 130 -311.05591 1000 - -NAME: 3-(1,3-benzodioxol-5-yl)-7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-4-one -PRECURSORMZ: 605.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C28H30O15 -Ontology: -INCHIKEY: BCWKMSLBLIKZQX-HMZWGCPASA-N -SMILES: O=C1C=2C=C(OC)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC2OC=C1C=5C=CC=6OCOC6C5 -RETENTIONTIME: -CCS: 242.4953531 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.0416 80 -296.03159 1000 -311.05579 600 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.42 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -771.41888 1000 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.42 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001493; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -771.41571 1000 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(1-phenylethyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 771.42 -PRECURSORTYPE: [M-H]- -FORMULA: C41H56N8O7 -Ontology: -INCHIKEY: NZNSTOHSZZLSNP-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)C(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -259.14639 60 -358.18671 80 -399.23291 70 -446.27701 220 -457.25751 60 -489.28131 90 -510.27679 70 -528.2948 60 -601.32617 60 -618.33551 130 -642.35938 400 -771.41571 1000 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 785.4366 -PRECURSORTYPE: [M-H]- -FORMULA: C42H58N8O7 -Ontology: -INCHIKEY: JYHXDMQYXCMDPF-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)CC(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -785.43921 1000 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 785.4366 -PRECURSORTYPE: [M-H]- -FORMULA: C42H58N8O7 -Ontology: -INCHIKEY: JYHXDMQYXCMDPF-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)CC(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -785.43842 1000 - -NAME: 3-(1H-indol-3-ylmethyl)-6,18-dimethyl-9-(2-methylpropyl)-12-(1-phenylethyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone -PRECURSORMZ: 785.4366 -PRECURSORTYPE: [M-H]- -FORMULA: C42H58N8O7 -Ontology: -INCHIKEY: JYHXDMQYXCMDPF-UHFFFAOYSA-N -SMILES: OC1=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NC(C(O)=NCCC1)CC2=CNC=3C=CC=CC32)C)CC(C)C)C(C=4C=CC=CC4)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -358.19229 100 -399.24249 60 -460.29861 190 -489.28961 90 -529.3092 50 -601.32233 70 -618.34528 110 -656.38013 450 -785.44318 1000 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -419.15201 1000 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.11029 110 -419.1488 1000 - -NAME: 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one -PRECURSORMZ: 419.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: ZSSVYEUXLNVQMH-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001506; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 89 -107.0468 200 -109.0606 350 -110.0756 90 -118.0368 150 -123.0431 130 -125.8646 80 -127.8637 80 -131.0513 220 -133.0251 540 -133.06419 1000 -134.03329 120 -134.38451 100 -135.74651 90 -136.0174 230 -137.02609 220 -143.04269 140 -148.0146 80 -149.0192 220 -151.00529 200 -157.02229 140 -162.99561 110 -171.03239 100 -172.05161 190 -172.17461 60 -173.0551 100 -185.0618 130 -186.0602 150 -187.06461 300 -188.0527 120 -190.99989 120 -197.0459 170 -197.12759 150 -198.09911 170 -199.028 140 -199.1187 240 -201.0152 770 -202.0688 160 -203.0396 110 -213.0136 170 -213.42191 60 -214.05701 90 -217.12 250 -227.03551 90 -230.0491 80 -230.987 60 -232.0403 160 -239.10069 100 -241.1189 630 -242.08929 400 -243.10719 200 -244.0584 120 -253.03661 100 -253.0845 130 -257.09579 130 -258.1218 90 -260.07251 80 -262.08469 100 -264.06769 170 -265.09061 90 -267.04791 270 -270.97821 60 -285.10931 850 -289.0881 60 -291.05969 130 -291.995 80 -293.13791 120 -293.32971 70 -297.11899 100 -301.69821 120 -304.0636 120 -304.10699 60 -306.0477 130 -309.04669 200 -311.1691 150 -319.05481 130 -320.0878 60 -325.17691 70 -331.1171 110 -333.1138 60 -334.07251 80 -343.55399 60 -347.07379 70 -355.125 70 -358.28839 60 -361.71991 110 -385.10501 100 -389.09698 70 -403.10211 70 -419.14789 110 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1877 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0237 180 -245.1517 80 -407.1843 1000 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1877 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001516; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0242 1000 -245.1546 970 -407.186 210 - -NAME: 3-(2,4-dihydroxyphenyl)-7-hydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 407.1877 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O5 -Ontology: -INCHIKEY: QUBRRXBPXPHDJO-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(C(O)=C(C2OCC1C3=CC=C(O)C=C3O)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 228.3671622 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001517; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -121.0293 140 -133.0294 340 -135.0448 350 -147.0443 300 -161.0246 1000 -176.0818 90 -189.0916 200 -190.097 80 -245.15421 710 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.093 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -123.045 190 -137.0266 620 -138.0323 250 -153.05589 490 -275.09311 1000 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.093 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.0287 100 -122.037 130 -123.0447 260 -137.0251 1000 -137.0574 280 -153.056 150 - -NAME: 3-(2-hydroxy-4-methoxy-6-methylphenoxy)-5-methylbenzene-1,2-diol -PRECURSORMZ: 275.093 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: JGXPRDVSWGDODG-UHFFFAOYSA-N -SMILES: OC=1C=C(C=C(OC2=C(O)C=C(OC)C=C2C)C1O)C -RETENTIONTIME: -CCS: 179.3518956 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.0293 580 -122.0375 690 -123.0443 330 -137.0249 410 -138.0327 1000 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1657 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001526; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.16531 1000 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1657 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001527; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.16541 1000 - -NAME: 3-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one -PRECURSORMZ: 421.1657 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: OAUIRSVJXOFAOO-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C1C(O)=C(C(O)=C2CC=C(C)C)CC=C(C)C)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 231.0998507 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001528; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -121.0286 60 -149.0235 110 -215.035 70 -267.06659 80 -279.06851 100 -295.06271 100 -297.04099 50 -311.0563 150 -322.04819 70 -323.05661 1000 -335.06549 80 -349.1062 50 -351.08951 70 -363.08771 290 -365.10321 180 -366.11099 130 -377.10361 320 -393.17041 50 -405.13379 190 -421.16409 360 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0722 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001537; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -190.03729 100 -205.0515 800 -218.0554 60 -233.0818 1000 -277.0686 160 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0722 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001538; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -153.0527 90 -175.0376 280 -189.04871 70 -190.0278 1000 -200.0419 80 -201.0434 70 -203.0354 670 -205.05161 790 -215.07339 60 -217.05 60 -218.05881 130 -233.0829 620 - -NAME: 3-(5,7-dimethoxy-4-oxochromen-2-yl)propanoic acid -PRECURSORMZ: 277.0722 -PRECURSORTYPE: [M-H]- -FORMULA: C14H14O6 -Ontology: -INCHIKEY: AKJIPZYHXYQVJT-UHFFFAOYSA-N -SMILES: O=C(O)CCC=1OC2=CC(OC)=CC(OC)=C2C(=O)C1 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 44 -104.027 110 -108.0225 80 -117.0328 210 -118.0359 100 -119.0152 340 -121.0323 110 -122.0335 100 -129.03 60 -129.13519 60 -130.03841 160 -131.04829 540 -132.01801 170 -133.0226 80 -135.0452 150 -138.03329 220 -141.4798 190 -144.92751 110 -145.0321 150 -146.0378 60 -146.5426 100 -147.00591 1000 -149.0233 220 -158.03619 320 -159.04201 180 -160.015 460 -161.0231 620 -164.0799 170 -171.03841 90 -173.0531 60 -174.028 510 -175.0372 750 -176.00459 260 -178.2486 70 -185.02119 90 -189.02 300 -190.0273 930 -191.4518 70 -193.7155 80 -199.02811 150 -202.0256 300 -203.02969 660 -214.6353 90 -217.04781 390 -226.0482 180 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1832 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -260.47751 60 -387.18729 1000 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1832 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001544; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -210.6653 60 -219.13429 120 -230.03819 80 -256.13461 60 -257.79431 50 -261.13809 140 -273.1076 1000 -281.12399 90 -326.6019 60 -327.15891 210 -343.18719 210 -369.16129 80 -387.18051 700 - -NAME: 3-(5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl)hexanoic acid -PRECURSORMZ: 387.1832 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O6 -Ontology: -INCHIKEY: JZWLSXINEVHWEP-UHFFFAOYSA-N -SMILES: O=C(O)CC(C1=C2OC(C)C(C(=O)C2=C(O)C=3C=CC(OC31)(C)C)C)CCC -RETENTIONTIME: -CCS: 205.5441596 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001545; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -153.08321 470 -163.4735 490 -171.06911 1000 -186.6097 220 -191.1301 480 -217.0582 130 -219.16029 610 -229.13811 680 -235.13609 80 -238.0994 50 -243.2113 60 -245.1212 120 -257.67261 140 -259.1748 800 -273.1156 260 -287.1312 110 -313.10571 300 - -NAME: 3-[(1R,3R,5R,8R,10S,13R,14S,17R)-1,14-dihydroxy-3-[(2S,3S,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 711.3597 -PRECURSORTYPE: [M-H]- -FORMULA: C36H56O14 -Ontology: Cardenolide glycosides and 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-523.44928 70 -525.40308 50 -525.46991 60 -526.09729 50 -527.51233 50 -528.37659 60 -528.44177 60 -529.00848 50 -532.01929 50 -534.6651 50 -535.68719 60 -537.84778 90 -538.00262 60 -538.14648 80 -539.36902 70 -542.61218 70 -545.93719 50 -547.01422 50 -548.04797 50 -548.11688 60 -549.17499 80 -549.27808 50 -550.0705 50 -550.27039 50 -550.99731 50 -551.17279 50 -555.66168 60 -557.15167 50 -557.22852 70 -558.23492 60 -559.27222 50 -559.646 50 -560.0899 60 -560.17651 60 -561.88531 60 -565.15973 60 -565.31653 60 -566.50769 60 -566.85358 50 -567.83783 60 -570.56042 60 -570.5885 60 -574.89911 60 -575.42151 50 -577.95978 50 -578.73999 60 -582.85028 50 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.1088 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001567; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.0385 500 -163.0387 500 -301.10541 1000 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.1088 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001568; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -137.062 220 -149.05949 90 -151.0405 760 -163.04111 1000 -301.1058 50 - -NAME: 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde -PRECURSORMZ: 301.1088 -PRECURSORTYPE: [M-H]- -FORMULA: C17H18O5 -Ontology: -INCHIKEY: CTJPDNXMUMTMJX-UHFFFAOYSA-N -SMILES: O=CC1=C(O)C(=C(O)C=C1C)CC2=C(O)C=C(C(=C2O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -105.0343 260 -107.0488 270 -119.0489 280 -123.044 440 -135.04559 960 -137.0598 510 -149.02521 510 -151.0397 620 -163.0388 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0401 120 -593.14972 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.0325 220 -285.0401 470 -593.14929 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: YFPYXTNSQOUHPS-NIILUQFKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.9720965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.0336 170 -229.0506 90 -255.02901 350 -256.03601 60 -257.04459 80 -284.03171 1000 -285.04019 940 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001587; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -917.25537 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001588; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -300.02731 60 -917.25488 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 917.2568 -PRECURSORTYPE: [M-H]- -FORMULA: C39H50O25 -Ontology: -INCHIKEY: CBSLALAKOKYDBZ-SFGFBRIDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)=C(OC=6C=C(O)C=C(O)C16)C=7C=CC(O)=C(O)C7 -RETENTIONTIME: -CCS: 279.2674338 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.0253 60 -300.02701 730 -301.03448 260 -917.25537 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1833 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001596; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.0274 50 -595.12817 460 -757.18152 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1833 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001597; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -300.02689 160 -595.1286 1000 -596.1322 70 -757.18073 500 - -NAME: 3-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 757.1833 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O21 -Ontology: -INCHIKEY: RWMOXJYSVNRRGE-UKBOIMOLSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -271.02429 70 -299.01959 140 -300.02701 1000 -301.0343 160 -462.07809 140 -595.12848 500 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.03979 90 -739.2074 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03229 70 -285.03979 300 -739.20709 1000 - -NAME: 3-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: UYVBMGULWGRDQT-KABOUGNXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 270.1631514 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001604; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03349 50 -255.02991 110 -284.0321 580 -285.04001 1000 -739.2063 160 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.2095 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -801.2077 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.2095 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -344.05289 110 -345.05981 50 -801.20728 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-3-[(2S,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 801.2095 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O22 -Ontology: -INCHIKEY: NVYWCFHFPXGDKS-XORAYBEBSA-N -SMILES: O=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC4OCC(O)(CO)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=C(OC)C6 -RETENTIONTIME: -CCS: 289.9678383 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -301.03519 80 -329.02991 550 -330.03671 170 -344.0528 1000 -345.0603 340 -801.20697 390 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2192 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001617; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -769.21838 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2192 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -769.21802 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 769.2192 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: ZJOJKSKTNZMQCX-BRPHUSHRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(O)=C(OC)C(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 254.2407132 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.01999 180 -300.02719 110 -314.0452 1000 -315.05029 520 -769.22412 460 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.2767 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -769.216 180 -915.27209 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.2767 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -769.21619 1000 -915.27283 970 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 915.2767 -PRECURSORTYPE: [M-H]- -FORMULA: C40H52O24 -Ontology: -INCHIKEY: TXZUPPVCNIMVHW-AJMZACEDSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(OC6OC(C)C(O)C(O)C6O)C(OC)=C(O)C15)C=7C=CC(O)=CC7 -RETENTIONTIME: -CCS: 307.3917317 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001631; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -314.0423 170 -315.05029 110 -769.21918 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001632; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.04199 170 -609.14398 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.01901 110 -314.04291 740 -315.04919 110 -609.14447 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: UKZBYNNIKTZZLT-QJQOJWJKSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.0235 200 -299.01941 860 -314.04279 1000 -315.04779 110 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03201 140 -579.13391 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.0289 80 -284.03201 670 -285.03922 180 -579.13342 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: RXAXTTGJEMODPY-CJNLAGEVSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OCC(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.5006624 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001643; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.0345 260 -255.0294 510 -256.03589 70 -284.03189 1000 -285.0394 170 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.0473 120 -299.05411 60 -623.15991 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.0246 100 -298.04791 510 -299.0549 240 -623.15961 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: PNBMEXOTFKNHLQ-PVZBESAUSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 253.6563829 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.02831 170 -283.02399 880 -284.0311 120 -298.048 1000 -299.0538 320 -314.04169 60 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1567 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.0412 110 -639.15472 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1567 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.01889 80 -314.04251 460 -315.04999 110 -639.1546 1000 - -NAME: 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one -PRECURSORMZ: 639.1567 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O17 -Ontology: -INCHIKEY: CEZKIFXYWPTANH-HGVYTWBRSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.2507738 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02411 140 -299.0191 610 -314.04251 1000 -315.04871 130 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2032 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 272.4926459 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.1994 1000 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2032 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 272.4926459 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04349 120 -755.20239 1000 - -NAME: 3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 755.2032 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: MFIXKYXSBNIMPX-PMLYRHIJSA-N 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O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001689; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -535.28802 80 -697.34229 1000 - -NAME: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 697.3441 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: -INCHIKEY: RIPMDUQTRRLJTE-FHSBOVABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.0459 70 -373.2348 110 -535.2843 310 -697.34418 1000 - -NAME: 3-[(3S,5S,8R,10S,13R,14S,17R)-3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one -PRECURSORMZ: 697.3441 -PRECURSORTYPE: [M-H]- -FORMULA: C35H54O14 -Ontology: -INCHIKEY: RIPMDUQTRRLJTE-FHSBOVABSA-N -SMILES: O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4CCC23C -RETENTIONTIME: -CCS: 273.043005 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 114 -36.5609 60 -55.0168 70 -57.0319 80 -59.0117 430 -59.0161 120 -59.0191 90 -59.0451 60 -71.0134 830 -71.0192 100 -73.0256 90 -73.0295 60 -75.0023 50 -85.0278 250 -85.0355 70 -87.0106 60 -89.0209 60 -89.0259 90 -99.0071 80 -101.0168 120 -101.0226 920 -101.0352 110 -101.046 50 -101.0595 60 -101.0749 50 -103.0481 50 -106.5749 50 -113.0173 60 -113.024 500 -113.0309 110 -113.0602 70 -119.0348 60 -126.2808 60 -129.01601 60 -146.6736 80 -159.0323 80 -159.0787 50 -161.0448 180 -161.0619 60 -166.9185 50 -224.87109 50 -228.655 70 -292.19009 60 -297.80719 50 -307.2897 60 -347.4838 70 -358.70551 60 -365.0835 60 -368.45471 60 -373.23489 1000 -373.2822 50 -373.30969 110 -373.32849 60 -373.38449 70 -373.41031 50 -374.24411 90 -374.47031 50 -379.1489 50 -380.87921 60 -385.86389 90 -391.8244 50 -397.9361 60 -399.638 70 -425.86469 50 -433.4549 50 -445.72321 60 -451.29721 60 -469.25351 60 -470.91391 60 -491.86011 50 -522.70959 60 -523.42889 60 -530.81207 50 -535.28589 590 -535.32098 90 -535.35602 130 -535.39441 60 -536.28888 100 -536.34967 60 -540.2984 50 -542.03082 60 -556.40143 60 -557.99591 50 -563.49628 60 -577.32288 70 -578.64569 70 -583.60388 50 -585.50647 60 -586.85822 100 -590.35553 50 -600.90479 60 -605.39227 60 -606.02271 50 -606.14362 60 -611.63287 70 -615.31049 50 -617.43048 50 -620.05603 50 -621.67273 50 -624.22552 60 -626.9317 60 -629.71539 60 -631.19812 50 -635.36963 110 -635.45129 60 -648.61877 60 -665.45618 50 -670.34851 50 -673.1427 70 -676.13251 50 -679.92383 50 -680.06689 60 -685.78839 60 -697.01593 50 -697.34967 110 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.16711 1000 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -273.11429 110 -377.1759 530 -421.1665 1000 - -NAME: 3-[(7S,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]-3-phenylpropanoic acid -PRECURSORMZ: 421.1656 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: CEJSYHIZUAMEQV-CBVZESEGSA-N -SMILES: O=C(O)CC(C=1C=CC=CC1)C2=C3OC(C)C(C(=O)C3=C(O)C=4C=CC(OC42)(C)C)C -RETENTIONTIME: -CCS: 208.2058507 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -107.0508 80 -149.06039 60 -169.0672 170 -173.0612 70 -217.0575 90 -227.0363 110 -233.1333 70 -253.1256 130 -273.11469 650 -277.12451 190 -278.11551 70 -279.1058 60 -305.0867 80 -321.1217 260 -347.1308 160 -361.14761 60 -362.15302 70 -377.17929 1000 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -389.17709 1000 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -265.05029 90 -277.0488 80 -320.1026 60 -389.17419 1000 - -NAME: 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]-7-hydroxychromen-4-one -PRECURSORMZ: 389.1757 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O4 -Ontology: -INCHIKEY: ZBHUUXLHDOUMKM-REZTVBANSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)CCC=C(C)C -RETENTIONTIME: -CCS: 222.2332953 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001711; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -265.05051 1000 -277.05051 360 -303.1022 70 -305.08221 60 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03171 60 -739.20728 1000 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03241 190 -285.0394 70 -739.2074 1000 - -NAME: 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: WRXVPTMENPZUIZ-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 259.7559514 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.0341 70 -255.0295 160 -284.0325 1000 -285.0401 250 -739.2074 180 - -NAME: 3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: JGDLCWFCXJLERP-ZSTRHOSHSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.0111582 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -298.0481 60 -753.22351 1000 - -NAME: 3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: JGDLCWFCXJLERP-ZSTRHOSHSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.0111582 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001719; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.0481 210 -299.05499 90 -753.22308 1000 - -NAME: 3-[4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: JGDLCWFCXJLERP-ZSTRHOSHSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC4OC(C)C(O)C(O)C4O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.0111582 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001720; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.0305 50 -283.02481 360 -284.02979 60 -298.04831 1000 -299.05539 310 -753.22479 120 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2034 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -122.4351 90 -499.47491 80 -515.95679 60 -522.08557 70 -555.34167 90 -593.14349 200 -685.3302 90 -745.56189 70 -755.2005 1000 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2034 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -106.0718 120 -135.5419 70 -148.3217 60 -238.077 70 -285.03271 130 -314.3541 100 -314.76208 50 -434.12909 320 -446.069 90 -491.61169 100 -511.46631 70 -523.52362 200 -530.62292 60 -592.49048 80 -593.1394 1000 -593.32428 80 -595.64178 70 -652.77002 60 -719.35541 60 -755.20032 920 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.2034 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: IYFMBSVAOKIIHT-FENIPWANSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC5OC(CO)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 306.3590459 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -110.9071 90 -139.8107 70 -157.1136 80 -173.0007 60 -179.89079 50 -204.10989 80 -211.54491 70 -212.38631 60 -255.9433 60 -283.0199 310 -284.02869 190 -285.02969 230 -297.04559 50 -300.95929 120 -326.03171 130 -327.28479 120 -344.366 60 -429.06299 100 -437.25601 90 -446.0799 370 -501.81741 160 -504.69312 60 -520.92542 140 -522.77649 90 -531.18652 60 -563.63318 60 -593.14697 1000 -635.14551 80 -718.17889 180 -737.43408 130 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001730; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0321 100 -609.14429 1000 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001731; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.0296 50 -284.03201 480 -285.0394 180 -609.1441 1000 - -NAME: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 609.1461 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O16 -Ontology: -INCHIKEY: LKZDFKLGDGSGEO-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(O)C3O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.6112903 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.0343 170 -255.0294 380 -256.03659 60 -284.03229 1000 -285.03931 230 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1451 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.022 140 -443.10791 60 -569.13953 1000 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1451 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001742; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -125.0238 1000 -151.0024 50 -322.04849 60 -325.06961 100 -443.11261 500 -483.14371 70 -525.15417 100 -569.1449 510 - -NAME: 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 569.1451 -PRECURSORTYPE: [M-H]- -FORMULA: C32H26O10 -Ontology: -INCHIKEY: BTCICADMSGBCKA-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1C4C(=O)C=5C(O)=CC(O)=CC5OC4C6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 256.048302 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001743; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0227 1000 -151.0014 180 -307.02301 80 -322.0441 60 -373.13959 50 -443.1076 50 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: Flavonoid-3-O-glycosides -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.20258 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001748; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.0267 110 -301.03461 110 -755.20209 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: MNIDWWPXTZZMMY-FPMVPXBLSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC=5C=C(O)C=C(O)C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 260.8290459 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001749; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.0295 50 -271.02399 120 -300.02679 1000 -301.03448 540 -755.20209 350 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.0553 120 -753.22272 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.0473 70 -299.05539 410 -753.22241 1000 - -NAME: 3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: MQMTVWHXCSRCER-OHWKTECQSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 261.4921582 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.0296 60 -283.0239 190 -284.03149 120 -298.04761 400 -299.05579 1000 -753.2204 100 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -121.0251 80 -135.04089 50 -165.05299 360 -179.07291 470 -200.60381 80 -246.3223 60 -284.73111 90 -284.9104 70 -293.87299 80 -311.11938 70 -329.13559 1000 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -121.0277 560 -122.0302 350 -149.0558 640 -161.9313 60 -165.0493 1000 -179.0688 260 -179.6568 50 -200.2368 170 -238.9987 120 -242.0515 100 -258.1279 140 -283.254 120 -283.9584 180 -311.85071 150 - -NAME: 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- -PRECURSORMZ: 329.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O5 -Ontology: -INCHIKEY: OAGXTVOZBKKJKA-UHFFFAOYSA-N -SMILES: O=C(CCC1=CC=C(O)C=C1)CC(O)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 181.9201198 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -129.1004 130 -139.4608 150 -147.0537 1000 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1779 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -468.17661 1000 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1779 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -152.03391 210 -195.1122 50 -205.09599 60 -249.08749 390 -315.13419 90 -330.14331 60 -348.1561 80 -468.17651 1000 - -NAME: 3-hydroxy-2-[[1-[2-[(4-hydroxybenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoic acid -PRECURSORMZ: 468.1779 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27N3O7 -Ontology: -INCHIKEY: IVYXJYNRIKSGRV-UHFFFAOYSA-N -SMILES: O=C(O)C=1C=CC=C(O)C1N=C(O)C2N(C(=O)C(NC(=O)C3=CC=C(O)C=C3)C(C)C)CCC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -108.0454 1000 -118.0288 210 -134.0258 240 -152.03529 470 -174.09241 180 -195.1114 170 -205.0984 520 -218.0825 70 -249.08771 240 - -NAME: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid -PRECURSORMZ: 431.1194 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: -INCHIKEY: WCVUIHQUPRXYKT-RGCIIANRSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C=COC2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 207.6171901 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.0243 330 -125.0244 1000 -143.0359 90 -161.0451 80 -203.0554 110 -243.0881 80 -329.08661 140 -330.09201 70 -369.1188 80 -431.1196 740 - -NAME: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid -PRECURSORMZ: 431.1194 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: -INCHIKEY: WCVUIHQUPRXYKT-RGCIIANRSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C=COC2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 207.6171901 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.024 110 -125.0241 1000 - -NAME: 3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic acid -PRECURSORMZ: 431.1194 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O12 -Ontology: -INCHIKEY: WCVUIHQUPRXYKT-RGCIIANRSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C=COC2C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 207.6171901 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -101.0234 110 -125.0241 1000 - -NAME: 3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE delta-LACTONE -PRECURSORMZ: 319.1916 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O4 -Ontology: -INCHIKEY: QKVNMVAISCKGFO-NYWNYWLFSA-N -SMILES: O=C1OC23CC(C)(CCC2C(C(=O)O)C1)CCC4C3CC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.19229 1000 - -NAME: 3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE delta-LACTONE -PRECURSORMZ: 319.1916 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O4 -Ontology: -INCHIKEY: QKVNMVAISCKGFO-NYWNYWLFSA-N -SMILES: O=C1OC23CC(C)(CCC2C(C(=O)O)C1)CCC4C3CC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -275.19989 310 -319.19101 1000 - -NAME: 3-HYDROXY-4-(SUCCIN-2-YL)-CARYOLANE delta-LACTONE -PRECURSORMZ: 319.1916 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O4 -Ontology: -INCHIKEY: QKVNMVAISCKGFO-NYWNYWLFSA-N -SMILES: O=C1OC23CC(C)(CCC2C(C(=O)O)C1)CCC4C3CC4(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 58 -105.8984 110 -106.2124 100 -106.2672 90 -107.0499 110 -108.7249 60 -119.0499 150 -121.0636 160 -122.0377 150 -125.0712 80 -132.05569 190 -132.6201 80 -133.0648 490 -137.09869 200 -144.8683 90 -145.8746 60 -148.049 290 -150.0997 110 -158.06779 80 -159.0831 370 -177.1295 430 -189.1566 200 -191.1384 450 -194.06059 110 -195.0029 160 -197.39639 60 -198.0358 230 -201.18469 100 -204.0069 240 -204.1344 130 -207.69949 100 -209.0302 160 -210.0764 300 -215.1348 70 -219.1701 750 -220.1812 240 -221.0322 170 -221.3206 70 -222.3161 310 -226.0999 70 -231.16969 170 -234.7419 70 -247.2005 840 -251.9511 70 -255.17709 140 -259.12189 160 -260.2077 110 -265.0997 140 -274.72769 70 -274.85809 110 -275.19189 1000 -276.8945 50 -277.20361 100 -289.0545 60 -289.69119 90 -290.62589 70 -293.7825 100 -295.24701 60 -319.19119 450 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001792; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.02441 80 -300.02701 1000 -315.05051 910 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001793; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -255.0293 150 -271.02429 320 -300.02701 1000 - -NAME: 3-methylquercetin -PRECURSORMZ: 315.051 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O7 -Ontology: -INCHIKEY: WEPBGSIAWZTEJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 170.8616739 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001794; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.0134 60 -108.021 130 -148.01601 120 -199.03951 120 -201.0186 60 -215.0343 90 -227.0343 160 -243.0294 440 -255.0294 380 -271.02429 1000 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -139.0394 110 -149.0239 100 -165.0208 250 -165.0507 60 -167.03461 130 -175.03931 70 -193.015 430 -195.02879 240 -240.0419 60 -255.06619 100 -284.0322 160 -289.0715 700 -299.05579 800 -317.06601 1000 -341.0661 300 -359.07629 70 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001799; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -121.0268 80 -121.0307 70 -123.0438 180 -124.0139 70 -124.0197 50 -139.03979 590 -149.0244 450 -165.0199 1000 -165.0498 80 -166.0257 140 -167.0352 650 -175.03931 280 -178.99879 260 -193.0152 280 -194.01939 70 -195.0295 280 -240.04311 190 -255.0623 80 -256.03671 180 -267.02802 50 -271.0632 60 -284.03299 630 -289.07141 750 -299.056 650 -317.0647 50 -326.0415 60 -341.06641 190 - -NAME: 3-O-acetylpadmatin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: -INCHIKEY: WWYQJKVSCKMFCP-MSOLQXFVSA-N -SMILES: O=C(OC1C(=O)C2=C(O)C=C(OC)C=C2OC1C3=CC=C(O)C(O)=C3)C -RETENTIONTIME: -CCS: 203.1724015 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001800; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -59.014 70 -63.0247 110 -65.0037 380 -83.0119 50 -89.0025 170 -91.0203 90 -93.0343 170 -95.0104 50 -96.0217 100 -97.0291 250 -107.0136 80 -108.0194 100 -109.0296 160 -121.0289 490 -122.0348 120 -123.0445 360 -124.0164 1000 -137.021 50 -138.03149 120 -139.0403 750 -145.028 60 -147.0407 60 -147.0462 50 -149.02319 160 -149.99631 100 -150.02921 110 -151.00391 330 -152.011 280 -162.9991 50 -165.0191 710 -166.0248 190 -167.03529 430 -174.0269 60 -175.0392 390 -178.99809 380 -183.0472 90 -199.0385 130 -200.04739 80 -211.03979 190 -212.0489 80 -227.03461 390 -228.0387 90 -239.03799 120 -240.04089 60 -255.0289 180 -256.03619 270 -284.03171 200 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -485.32639 120 -805.98383 60 -955.48932 1000 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -485.3251 350 -805.98419 110 -955.48901 1000 - -NAME: 3a-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: MYHLDHTXTZOTIK-KUFPYRFNSA-N -SMILES: O=C(O)C12CCC3(C(=O)OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(OC6OC(C)C(O)C(O)C6O)C4O)CCC(C(=C)C)C3C2CCC7C8(C)CCC(O)C(C)(C)C8CCC71C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -485.32599 1000 -486.32889 80 -805.98389 70 -955.48859 140 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 329.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 192.1031805 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001807; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02429 60 -299.01959 280 -314.04321 1000 -329.06659 840 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 329.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 192.1031805 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.0249 290 -299.01941 1000 -314.04309 750 - -NAME: 4',5,7-trihydroxy-3,6-dimethoxyflavone -PRECURSORMZ: 329.0667 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O7 -Ontology: -INCHIKEY: DDNPCXHBFYJXBJ-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 192.1031805 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001809; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -65.0035 240 -77.0399 140 -82.0059 190 -105.0344 670 -110.001 670 -133.0294 360 -136.9877 100 -137.9946 110 -143.0504 340 -145.02991 100 -149.9948 60 -155.05 80 -159.0437 70 -164.9825 240 -165.99071 540 -171.04469 230 -173.0219 50 -177.98911 70 -178.9975 60 -183.0437 80 -187.04089 80 -197.02319 80 -199.0396 170 -215.03461 1000 -225.01891 80 -227.03461 170 -242.022 90 -243.02969 250 -271.02429 870 -299.01831 180 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2084 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -333.20731 1000 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2084 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.13409 80 -333.20731 1000 - -NAME: 4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid -PRECURSORMZ: 333.2084 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: JSXYBZIRJXMIMK-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C(=O)C3(CCC12)CC(C=C)(C)CC3O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001818; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -101.4339 80 -137.0974 150 -157.09261 70 -189.12981 80 -191.14301 270 -192.1492 160 -219.17261 90 -235.13409 1000 -257.18921 70 -331.50031 80 -333.20139 120 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0942 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -268.79791 70 -285.04071 1000 -308.6687 90 -310.79739 110 -310.84619 190 -361.2522 80 -447.0867 800 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0942 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001826; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.19931 50 -285.04169 1000 - -NAME: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 447.0942 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: VAPVFWUBNBLVMB-CMWLGVBASA-N -SMILES: O=C1OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2C(=C1)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 211.5538295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001827; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -133.3279 50 -138.9257 220 -149.02229 260 -175.04289 610 -179.3259 50 -199.03951 140 -241.0553 50 -243.0177 240 -257.05139 470 -285.04721 1000 -286.35181 70 -350.12189 50 -396.78201 270 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1516 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.0571 210 -593.15228 1000 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1516 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001835; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.056 1000 -593.15002 300 - -NAME: 4-(3,4-dihydroxyphenyl)-7-methoxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one -PRECURSORMZ: 593.1516 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: GXDJGKMWLJOJFR-WUSKNVGPSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 252.4490965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001836; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03369 80 -299.05771 1000 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.1695 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001843; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -388.1311 1000 -474.1666 90 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.1695 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -310.1456 70 -328.11292 300 -388.1319 1000 - -NAME: 4-[7-acetyloxy-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisoquinolin-2-yl]butanoic acid -PRECURSORMZ: 474.1695 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30ClNO6 -Ontology: -INCHIKEY: SAMXBYLRDCRTCV-HMSDUJDUSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)N(C=C2C1=O)CCCC(=O)O)C)C -RETENTIONTIME: -CCS: 237.7197212 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -219.0098 80 -284.0444 110 -299.069 80 -310.1445 130 -328.11041 1000 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.2148 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001852; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -242.0936 80 -443.1727 430 -486.21429 1000 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.2148 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -145.0396 340 -188.08299 160 -214.06 90 -242.0927 1000 -253.13499 60 -443.1701 440 -486.21201 810 - -NAME: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione -PRECURSORMZ: 486.2148 -PRECURSORTYPE: [M-H]- -FORMULA: C27H29N5O4 -Ontology: -INCHIKEY: XQIGVMVJGPFNDE-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2N=C3N1C(C(O)=NC3C)CC4(O)C=5C=CC=CC5N6C(=O)C(NC64)CC(C)C -RETENTIONTIME: -CCS: 223.8138806 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -132.0442 80 -145.0401 1000 -171.056 70 -186.0659 100 -188.0817 360 -199.0845 60 -213.0519 90 -214.0603 110 -227.0675 80 -242.09309 670 - -NAME: 4-benzoyl-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0?,?.0??,??]tetradeca-2,4,6-triene-3,5-diol -PRECURSORMZ: 363.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: BQIVXBUAUNSLAJ-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C4C(C3=C2O)C5(C)C -RETENTIONTIME: -CCS: 200.1368838 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -363.15741 1000 - -NAME: 4-benzoyl-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0?,?.0??,??]tetradeca-2,4,6-triene-3,5-diol -PRECURSORMZ: 363.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: BQIVXBUAUNSLAJ-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C4C(C3=C2O)C5(C)C -RETENTIONTIME: -CCS: 200.1368838 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -267.06699 340 -282.0903 290 -363.16141 1000 - -NAME: 4-benzoyl-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.0?,?.0??,??]tetradeca-2,4,6-triene-3,5-diol -PRECURSORMZ: 363.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: BQIVXBUAUNSLAJ-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C4C(C3=C2O)C5(C)C -RETENTIONTIME: -CCS: 200.1368838 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001867; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -145.0287 130 -189.0197 190 -253.05099 50 -267.06601 1000 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2021 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001868; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -373.20419 1000 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2021 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001869; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -201.12531 50 -213.12511 70 -234.0887 180 -275.12601 230 -355.19049 60 -373.20081 1000 - -NAME: 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid -PRECURSORMZ: 373.2021 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O5 -Ontology: -INCHIKEY: DQNFLBXNPGBCOU-MBGCCUORSA-N -SMILES: O=C(O)C=1C=C(C(O)=C(C1)CC=C(C)C(O)CC=C(C)C)CC=C(C)CO -RETENTIONTIME: -CCS: 218.1529557 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001870; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -106.0395 70 -132.0565 50 -160.089 150 -161.0968 60 -163.0376 70 -164.0466 90 -172.08949 570 -173.09711 580 -197.09911 60 -201.1272 210 -204.0807 60 -213.12781 270 -216.0779 110 -217.0887 1000 -234.0898 110 -279.17761 60 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -102.6576 60 -109.4855 50 -115.4192 70 -116.0145 60 -119.0267 310 -122.9256 180 -127.9253 100 -142.8923 250 -144.136 50 -148.314 50 -161.0358 120 -165.9398 50 -166.9232 150 -178.9713 60 -179.41901 140 -180.89951 140 -196.03 60 -206.7366 110 -209.4727 60 -216.9035 130 -220.0735 70 -224.4528 50 -239.9525 110 -240.8643 60 -252.4369 70 -256.7226 270 -257.09229 80 -258.0751 100 -259.08981 170 -263.82849 100 -267.14059 60 -296.75879 380 -307.4592 60 -318.2009 270 -337.85501 110 -340.80289 70 -347.651 100 -352.71231 390 -363.69241 300 -368.80591 80 -373.44571 120 -390.8129 70 -400.896 90 -404.69891 120 -418.0766 90 -419.77011 130 -424.16199 80 -437.14481 1000 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001882; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -101.0254 170 -113.028 50 -115.8868 60 -165.78751 100 -184.3416 300 -213.7917 50 -242.9082 70 -250.7805 60 -255.09821 70 -257.07849 1000 -258.72879 50 -275.09351 110 -282.3194 80 -282.39029 70 -296.04849 60 -317.9115 180 -334.13831 50 -335.15729 170 -378.41199 50 -412.56781 60 -437.01208 100 - -NAME: 4-hydroxy-7-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-2,3-dihydrofuro[3,2-g]chromen-5-one -PRECURSORMZ: 437.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26O10 -Ontology: -INCHIKEY: KHWKLNXMSVVKCH-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C3OC(CC3=C(O)C12)C(OC4OC(CO)C(O)C(O)C4O)(C)C)C -RETENTIONTIME: -CCS: 217.8640191 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -113.0171 210 -127.9139 250 -133.11929 410 -133.2803 100 -138.9579 160 -139.30231 160 -141.70599 520 -144.8669 490 -162.8445 240 -173.95799 110 -180.8895 400 -210.87241 120 -217.05321 130 -218.8864 250 -232.09621 120 -239.0782 210 -241.73289 380 -245.88341 110 -257.08041 1000 -257.336 100 -275.07071 460 -294.70999 180 -304.24429 100 -306.50601 150 -314.60641 340 -322.78619 430 -335.92841 130 -343.73611 270 -349.41479 100 -377.8735 110 -383.043 120 -419.17542 120 -429.40289 210 -430.35019 190 -435.53049 140 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2025 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -421.2023 1000 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2025 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.01109 70 -421.20261 1000 - -NAME: 4-Methylabyssinone V -PRECURSORMZ: 421.2025 -PRECURSORTYPE: [M-H]- -FORMULA: C26H30O5 -Ontology: -INCHIKEY: JHEBMTRMMJXPTM-QHCPKHFHSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=C(C(OC)=C(C3)CC=C(C)C)CC=C(C)C)C1 -RETENTIONTIME: -CCS: 233.5796354 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -107.0125 150 -108.0224 440 -124.0162 170 -136.0172 900 -151.00391 220 -152.01109 290 -164.0119 1000 -363.1221 320 - -NAME: 4-Methyldaphnetin -PRECURSORMZ: 191.0351 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: NWQBYMPNIJXFNQ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(O)=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 144.0428307 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -102.9487 120 -191.0351 1000 - -NAME: 4-Methyldaphnetin -PRECURSORMZ: 191.0351 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: NWQBYMPNIJXFNQ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(O)=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 144.0428307 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -102.9474 130 -107.0494 300 -119.0494 390 -121.0286 160 -134.0351 100 -135.04469 230 -145.028 80 -146.0354 90 -147.0452 340 -149.024 110 -163.03979 130 -176.01199 60 -191.03529 1000 - -NAME: 4-Methyldaphnetin -PRECURSORMZ: 191.0351 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O4 -Ontology: -INCHIKEY: NWQBYMPNIJXFNQ-UHFFFAOYSA-N -SMILES: O=C1OC=2C(O)=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 144.0428307 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001895; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -100.9393 130 -106.043 150 -107.0495 610 -109.0189 50 -110.4944 60 -117.0368 200 -118.0382 50 -119.043 80 -121.0268 1000 -133.02589 50 -134.03481 110 -135.04221 270 -144.8959 60 -145.0276 330 -145.89301 70 -146.90511 110 -150.08501 80 -176.00751 110 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -130.966 90 -175.0407 1000 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -105.0336 100 -119.051 140 -131.0497 210 -133.0278 230 -147.04491 170 -175.0394 1000 - -NAME: 4-methylumbelliferone -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: HSHNITRMYYLLCV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C(=C1)C -RETENTIONTIME: -CCS: 134.0248643 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -103.0192 60 -103.0519 100 -104.0227 130 -104.061 60 -105.0346 240 -106.0421 90 -107.0548 50 -109.029 140 -117.0355 80 -119.0498 1000 -120.0516 300 -130.0359 100 -131.0515 80 -132.01669 80 -133.0269 150 -134.02859 100 -147.04559 190 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001911; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -136.9848 100 -138.0336 60 -166.02831 570 -181.0517 1000 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001912; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -123.0085 70 -124.0163 100 -138.0307 530 -165.01781 110 -166.02589 1000 -181.04939 170 - -NAME: 4-O-Methylphloracetophenone -PRECURSORMZ: 181.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: -INCHIKEY: GKSGTWUNURZTKD-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(OC)C=C1O)C -RETENTIONTIME: -CCS: 137.6849877 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -106.0053 140 -116.5338 50 -122.0023 70 -123.0088 1000 -124.0118 330 -126.4822 70 -137.0231 630 -138.028 150 -165.0159 60 -166.0238 190 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1713 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001917; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -208.1705 100 -226.1804 130 -234.1479 70 -252.1597 760 -270.1705 1000 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1713 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001918; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -100.0317 60 -100.0751 60 -126.0553 640 -127.0615 150 -127.1106 60 -128.06911 100 -170.1545 1000 -208.1687 230 -211.15359 50 -226.1804 460 -234.14909 350 -252.15891 440 -270.17099 150 - -NAME: 4-oxo-4-(3-oxodecan-2-ylamino)butanoic acid -PRECURSORMZ: 270.1713 -PRECURSORTYPE: [M-H]- -FORMULA: C14H25NO4 -Ontology: -INCHIKEY: DGBNCMKQNOJCFB-UHFFFAOYSA-N -SMILES: O=C(O)CCC(O)=NC(C(=O)CCCCCCC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -100.0298 220 -101.0202 50 -108.0434 240 -109.0351 100 -111.0297 140 -112.0328 50 -121.052 110 -122.0975 60 -124.042 100 -125.0511 100 -126.0558 1000 -127.0599 270 -127.1065 450 -138.0161 60 -141.12511 150 -153.0302 70 -155.98219 60 -168.13541 100 -172.0506 50 -191.1324 60 -206.1557 70 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001930; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.0345 90 -307.11871 1000 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -123.0451 520 -147.0448 120 -149.02521 290 -191.03439 1000 -221.11839 290 -245.1172 150 -263.12851 390 -289.1091 370 -307.1178 860 - -NAME: 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione -PRECURSORMZ: 307.1196 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O6 -Ontology: -INCHIKEY: TXFYYWHRTDECTR-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCC(O)CC(=O)CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 179.8747784 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -103.0551 110 -105.0349 710 -106.037 120 -107.0149 370 -119.0495 60 -123.0459 480 -124.0488 90 -147.0453 310 -149.0255 1000 -175.0392 100 -191.03551 240 -203.1066 70 -221.12061 140 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.0238 80 -151.0032 130 -301.03461 1000 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -65.0039 80 -83.0109 80 -83.0153 110 -107.0129 270 -125.024 670 -147.00751 130 -148.0173 120 -149.0237 480 -151.0034 1000 -159.0407 60 -163.0025 190 -187.0405 50 -229.04871 150 -273.04141 70 -283.01721 50 -301.03448 490 - -NAME: 5,7-dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: MIRFNZKXFFLSRY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3O -RETENTIONTIME: -CCS: 180.5180845 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -39.0236 60 -41.0034 90 -41.0057 110 -57.0327 70 -57.0357 130 -63.0204 90 -63.0232 260 -63.0261 130 -65.0034 1000 -65.0058 130 -77.0384 50 -81.0332 60 -83.0132 640 -91.016 70 -93.0324 100 -107.009 60 -107.0133 330 -107.0186 50 -109.0266 70 -119.0127 90 -121.0234 70 -121.0296 190 -125.0206 140 -125.0257 110 -135.0054 60 -145.0278 80 -147.009 70 -148.01579 800 -149.0242 790 -151.0016 150 -159.04739 70 -163.0009 90 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001945; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -286.0415 80 -301.065 1000 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001946; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -83.0078 70 -107.0081 90 -108.0161 130 -125.0179 160 -134.03081 220 -136.0101 290 -149.0542 60 -150.9975 540 -158.0309 70 -164.0051 1000 -174.0253 210 -199.0338 190 -200.041 100 -201.0128 210 -214.05721 60 -215.0358 100 -227.0271 70 -240.0361 70 -241.04359 100 -242.05141 400 -257.07471 210 -258.04611 120 -268.03061 80 -283.05481 70 -285.03391 80 -286.04129 420 -301.065 800 - -NAME: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: AIONOLUJZLIMTK-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C(O)=C3)C1 -RETENTIONTIME: -CCS: 171.1305627 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001947; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -63.0191 160 -64.9986 530 -80.0218 320 -83.0081 270 -107.0083 340 -108.0157 1000 -133.0226 80 -134.03081 360 -135.0387 300 -136.00999 550 -150.9969 260 -158.03081 60 -164.0042 220 -171.0376 50 -174.02431 60 -175.03329 50 -199.0329 100 -201.0141 80 -285.03229 90 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001951; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -149.0594 50 -151.00211 200 -301.06989 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001952; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.0236 60 -65.0029 90 -83.013 80 -107.0124 250 -108.0203 100 -123.0433 70 -134.0358 300 -136.0145 80 -149.0592 410 -151.002 1000 -164.0099 260 -177.01711 100 -286.0451 80 -301.06979 420 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 301.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O6 -Ontology: -INCHIKEY: FTODBIPDTXRIGS-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(OC)=C3)C1 -RETENTIONTIME: -CCS: 170.8684496 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001953; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -63.0234 310 -65.003 530 -80.0257 150 -83.0127 210 -107.0118 240 -108.0202 500 -134.036 1000 -135.043 90 -136.0155 260 -151.0014 110 -164.011 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001960; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.05109 160 -623.16028 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001961; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -314.04291 150 -315.05042 660 -623.15997 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 623.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O16 -Ontology: -INCHIKEY: UIDGLYUNOUKLBM-ACHADDEXSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 223.4724829 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001962; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -243.0294 140 -255.0282 90 -271.02451 220 -285.04001 70 -299.0192 490 -300.02759 420 -314.0426 630 -315.05042 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03201 130 -579.13379 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02879 80 -284.03171 700 -285.03931 180 -579.13373 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 579.1355 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O15 -Ontology: -INCHIKEY: YJPZWZRYHLEDNA-KSPKLRDJSA-N -SMILES: O=C1C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 233.6914624 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03419 270 -255.02969 490 -256.03531 70 -284.03229 1000 -285.03931 180 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.1561 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -577.1521 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.1561 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -577.15771 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one -PRECURSORMZ: 577.1561 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: MVOUGOXRXQDXDC-RSPRXDBDSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(C)C(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 231.4533678 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -191.0352 80 -297.07321 80 -311.05679 80 -323.05551 60 -325.07141 120 -335.05179 70 -353.0665 1000 -365.06812 100 -383.07629 730 -395.0744 80 -413.0853 210 -455.10251 50 -457.11331 140 -458.1188 70 -487.13019 110 -577.15631 100 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -563.14642 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -443.09619 70 -473.1076 70 -563.13739 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1392 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: MMDUKUSNQNWVET-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 227.9015946 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -117.0283 130 -135.04289 70 -161.02991 50 -205.0562 60 -296.05429 100 -297.07559 90 -307.07281 50 -325.06879 190 -327.07831 50 -353.0704 1000 -365.0769 140 -383.08099 840 -395.1062 70 -407.08179 50 -409.0741 60 -425.07361 60 -427.09171 60 -443.10199 60 -444.09219 70 -456.10449 60 -473.09991 120 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0981 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001987; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -311.05649 220 -341.06821 80 -431.1004 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0981 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001988; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.06 90 -311.0545 1000 -341.064 430 -413.08289 70 -431.09521 310 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one -PRECURSORMZ: 431.0981 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: MYXNWGACZJSMBT-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3O)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 201.5149845 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001989; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -117.0356 100 -161.0253 70 -269.04379 210 -281.0419 130 -282.05331 170 -283.0636 1000 -295.06491 160 -311.0571 470 -323.05649 190 -341.07059 70 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1395 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF001996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -563.14001 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1395 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF001997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -443.09781 50 -473.1095 50 -563.14001 1000 - -NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 563.1395 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: OVMFOVNOXASTPA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3O)C4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 251.2320298 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF001998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -297.07971 120 -311.0618 80 -323.065 60 -325.07059 120 -335.05161 100 -353.0676 1000 -365.06769 180 -383.07861 760 -395.07529 100 -413.08749 100 -425.08691 90 -443.095 80 -473.10861 80 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1405 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -353.13641 1000 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1405 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002005; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -353.13809 1000 - -NAME: 5,7-dihydroxy-2-(4-methoxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 353.1405 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O5 -Ontology: -INCHIKEY: ZTDRTMVBTLHQII-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC(C3=CC=C(OC)C=C3)C1)=CC(O)=C(C2O)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002006; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 54 -107.081 50 -108.0194 100 -109.0651 150 -117.0332 90 -119.0497 1000 -120.0207 70 -121.9999 70 -129.0714 60 -131.0134 80 -131.0484 60 -131.0858 120 -133.06531 640 -135.0023 50 -136.01559 610 -147.0735 110 -148.0116 130 -149.0208 70 -151.07651 330 -159.0443 110 -160.05099 120 -161.0248 500 -162.99809 200 -164.01131 130 -175.0041 270 -175.0311 140 -175.0731 180 -176.01019 230 -176.08031 60 -177.0181 80 -185.0213 60 -186.02831 190 -189.019 170 -189.0506 160 -190.0563 110 -191.0703 120 -197.02699 310 -198.07091 50 -201.0502 70 -203.0649 300 -213.05679 70 -217.0554 60 -219.06081 310 -225.0522 160 -232.0735 70 -239.06619 60 -241.04739 80 -245.0771 80 -253.0632 60 -267.065 130 -283.06769 60 -283.12741 80 -295.06201 170 -311.13269 80 -353.1283 70 - -NAME: 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: FYJOVKRHRUYSLY-QDSFYBSMSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(OC6OC(CO)C(O)C(O)C6O)=CC5 -RETENTIONTIME: -CCS: 307.4490459 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -285.03979 190 -447.09201 220 -593.14917 1000 -594.1532 80 -755.2016 730 - -NAME: 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: FYJOVKRHRUYSLY-QDSFYBSMSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(OC6OC(CO)C(O)C(O)C6O)=CC5 -RETENTIONTIME: -CCS: 307.4490459 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -285.03989 380 -447.09061 190 -593.14911 1000 -594.15179 60 -755.20111 110 - -NAME: 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 755.204 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O20 -Ontology: -INCHIKEY: FYJOVKRHRUYSLY-QDSFYBSMSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(OC6OC(CO)C(O)C(O)C6O)=CC5 -RETENTIONTIME: -CCS: 307.4490459 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02831 60 -283.02481 80 -284.0322 320 -285.0397 1000 -593.14862 350 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.093 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.04941 470 -447.08939 1000 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.093 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.0256 160 -315.05179 1000 -447.09061 80 - -NAME: 5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3-methoxychromen-4-one -PRECURSORMZ: 447.093 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: ASKKBGQVSVTIAW-HVQFUZGHSA-N -SMILES: O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(OC4OCC(O)C(O)C4O)C3 -RETENTIONTIME: -CCS: 220.9608295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02831 70 -271.02451 350 -299.0202 170 -300.03079 1000 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1439 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: Flavonoid 8-C-glycosides -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002026; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -547.14178 1000 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1439 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002027; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -337.06931 90 -367.08359 60 -427.10001 50 -457.11819 70 -547.15167 1000 - -NAME: 5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one -PRECURSORMZ: 547.1439 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O13 -Ontology: -INCHIKEY: ZGVGUTOTMNVHSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OCC(O)C(O)C3O)C4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 243.7400395 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -137.0204 80 -163.0323 60 -211.0728 60 -235.05521 70 -267.06229 80 -280.07709 60 -281.0788 140 -296.0665 60 -307.06729 70 -308.06659 60 -309.06909 110 -310.07211 70 -337.07019 1000 -349.06531 170 -363.07791 130 -367.07849 960 -373.07709 70 -379.07379 130 -397.0838 80 -409.09409 90 -488.11679 50 -547.14282 60 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -316.02151 260 -317.02859 70 -479.08221 1000 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02451 70 -316.022 1000 -317.0293 200 -479.08139 540 - -NAME: 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one -PRECURSORMZ: 479.0831 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O13 -Ontology: -INCHIKEY: FOHXFLPXBUAOJM-MGMURXEASA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 213.7724379 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -151.004 70 -178.998 90 -214.0278 100 -242.02071 100 -243.0278 60 -259.02521 110 -270.0159 160 -271.02481 720 -287.0191 440 -316.0217 1000 -317.0278 90 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0778 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002044; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.0787 1000 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0778 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -175.0761 110 -177.0172 150 -215.07091 60 -226.0634 50 -227.037 70 -228.04269 180 -241.07629 130 -242.061 340 -243.0679 960 -255.0291 70 -257.08441 340 -270.05539 280 -285.07889 1000 - -NAME: 5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one -PRECURSORMZ: 285.0778 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: OKBWVJGQTFYYQA-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=C(O)C2C(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 179.5994432 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -107.0143 50 -133.028 60 -145.03011 220 -147.0804 80 -155.0533 90 -156.0582 100 -158.0377 150 -159.0448 220 -160.05251 70 -167.05009 70 -169.06599 130 -173.06039 110 -175.0764 130 -177.0202 90 -181.0672 60 -183.04539 380 -197.0614 290 -199.03999 130 -200.0495 190 -213.0538 110 -225.0555 120 -227.0356 1000 -241.0507 430 -243.067 50 -255.03059 80 -269.04669 100 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.02411 110 -299.05609 160 -446.0835 80 -461.1077 1000 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.02451 860 -284.03149 140 -297.03922 100 -298.0466 110 -299.05511 580 -446.08359 530 -461.1073 1000 - -NAME: 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: MORLNMAFXVHNAI-IWLDQSELSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=CC3 -RETENTIONTIME: -CCS: 223.9552258 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.0346 90 -163.0027 170 -227.0338 70 -255.0295 280 -283.0242 1000 -297.03961 110 - -NAME: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: LKOJGSWUMISDOF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 176.688006 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.03711 1000 -283.06021 830 - -NAME: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: LKOJGSWUMISDOF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 176.688006 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002054; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -268.0369 1000 - -NAME: 5,7-dihydroxy-6-methoxy-2-phenylchromen-4-one -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: LKOJGSWUMISDOF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 176.688006 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002055; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -65.0034 260 -66.011 170 -82.0061 580 -94.005 60 -110.0002 1000 -135.00729 80 -137.99519 90 -139.05389 230 -163.0024 230 -165.9903 250 -167.04919 100 -171.0434 50 -184.0511 80 -195.045 80 -211.0386 150 -223.03841 60 -239.0345 170 -267.0271 100 -268.03601 80 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0669 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002062; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -219.8466 860 -255.06821 1000 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0669 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.0115 70 -145.06641 70 -151.0061 110 -171.0426 80 -184.87601 50 -201.8351 1000 -211.07671 60 -213.05701 190 -219.8468 830 -255.06641 570 - -NAME: 5,7-Dihydroxyflavanone -PRECURSORMZ: 255.0669 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: URFCJEUYXNAHFI-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 160.0213436 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.0141 50 -166.8672 1000 -168.8632 250 -171.045 50 -197.02451 60 -201.8367 420 - -NAME: 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: SSVHQKZUFBBLJY-OELQVNMVSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002065; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.01761 80 -300.0289 70 -314.04199 170 -315.05029 860 -461.10779 1000 - -NAME: 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: SSVHQKZUFBBLJY-OELQVNMVSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -255.0291 70 -271.02411 100 -272.03259 50 -299.01959 280 -300.02621 300 -314.04221 370 -315.05099 1000 -461.10791 130 - -NAME: 5,8-dihydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 461.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O11 -Ontology: -INCHIKEY: SSVHQKZUFBBLJY-OELQVNMVSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC3=C(O)C(OC)=CC(O)=C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -164.9826 90 -165.991 120 -215.03439 110 -227.034 140 -243.0291 280 -255.02921 520 -271.0235 1000 -272.03149 130 -299.01889 920 -300.02521 330 -315.04669 60 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002071; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -189.1274 80 -195.13721 90 -219.13831 250 -237.149 1000 -263.12741 210 -281.13831 820 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -41.0007 60 -57.0337 270 -69.0301 60 -69.0335 110 -69.038 80 -83.0496 60 -97.0256 100 -97.0642 360 -113.0214 180 -113.0266 60 -119.0854 160 -123.0781 80 -123.0851 70 -139.0723 90 -139.07919 110 -147.0737 60 -147.0795 70 -149.0929 90 -153.08929 90 -155.1048 90 -171.1163 110 -181.08521 60 -187.108 70 -189.12759 380 -193.11909 80 -195.1377 350 -201.1234 70 -207.1385 60 -217.1209 120 -219.1373 970 -219.1982 60 -220.11259 60 -235.1321 140 -237.14861 1000 -263.12369 80 -281.13339 90 - -NAME: 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one -PRECURSORMZ: 281.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C15H22O5 -Ontology: -INCHIKEY: DBKIEMOKQWYZOA-UHFFFAOYSA-N -SMILES: O=C1OCC2=C1CC(O)(C)C3CC(C)(CO)CC3C2O -RETENTIONTIME: -CCS: 168.9600604 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 117 -40.9988 100 -41.0014 350 -41.0058 200 -41.009 90 -41.0175 80 -43.0191 100 -55.0163 110 -57.0332 1000 -57.0365 620 -57.0599 90 -57.0773 80 -59.0143 70 -65.0427 60 -67.0108 60 -67.0152 180 -67.0201 190 -68.9945 70 -69.0323 840 -69.0355 550 -69.0423 100 -69.0599 140 -69.07 130 -69.103 70 -70.0391 50 -71.0514 80 -79.0505 80 -79.0553 170 -80.4887 50 -80.9608 50 -83.0473 440 -83.0852 50 -92.8987 70 -93.0305 100 -93.064 80 -95.0086 110 -95.0443 150 -95.05 50 -96.0288 60 -97.0219 80 -97.0325 110 -97.0644 690 -99.0457 50 -105.0676 90 -107.0517 70 -107.083 50 -108.0243 90 -109.0243 50 -109.0299 80 -109.0634 260 -111.0818 140 -116.3932 60 -116.6908 50 -119.0522 80 -119.0813 200 -119.0884 370 -119.096 50 -119.1554 50 -119.1739 50 -121.0581 120 -121.0826 50 -121.0969 140 -121.105 70 -121.1975 70 -122.889 50 -123.0805 210 -125.0541 60 -125.0958 90 -125.121 60 -126.2905 60 -132.0473 70 -133.0602 90 -133.155 50 -135.0755 60 -135.08279 70 -138.0766 60 -138.5029 60 -146.071 50 -147.04179 210 -147.0827 80 -147.1385 60 -155.4817 60 -156.0578 50 -156.0947 60 -159.0724 50 -159.11279 60 -161.0896 100 -163.11459 50 -164.96561 70 -169.0938 60 -171.07671 90 -171.1066 50 -172.08299 120 -181.0809 460 -181.09129 110 -181.1326 50 -183.0677 50 -185.0833 50 -185.103 70 -187.10789 80 -189.0912 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-294.0228 80 -294.1774 60 -294.44461 50 -294.5282 60 -294.6333 50 -294.89951 70 -294.9639 50 -295.37161 60 -295.42639 70 -295.62579 50 -295.65851 60 -295.77701 50 -296.05481 60 -296.091 50 -296.16129 80 -296.28461 60 -296.49231 50 -296.60989 60 -296.69159 70 -297.15659 50 -297.52521 50 -297.70139 70 -297.91019 50 -298.22849 60 -298.28421 50 -298.30521 70 -298.44031 50 -298.60519 90 -298.7626 80 -298.80139 60 -298.87949 50 -299.1619 50 -299.237 50 -299.33441 90 -299.6235 50 -299.64911 50 -300.21149 60 -300.26511 70 -300.8338 50 -301.005 60 -301.03 50 -301.21689 170 -301.24109 50 -301.2771 60 -301.30109 80 -301.34909 50 -301.51361 50 -301.58139 60 -301.66129 60 -301.6886 70 -302.25101 70 -302.77969 60 -302.8631 80 -302.96909 60 -303.44641 80 -303.5907 50 -303.79791 90 -303.89761 90 -304.32529 60 -304.36591 60 -304.70279 60 -304.98889 60 -305.09039 50 -305.36911 50 -305.57681 80 -305.63141 70 -305.6524 50 -305.70151 60 -305.76611 50 -305.84409 60 -305.8938 60 -306.1716 50 -306.20801 70 -306.62921 60 -306.73849 60 -306.93399 60 -306.9614 80 -307.26361 60 -307.78259 50 -308.10959 60 -308.2804 70 -308.95471 60 -308.99161 70 -309.2135 50 -309.73541 60 -310.04041 60 -310.2168 60 -310.33051 80 -310.633 50 -310.7178 60 -310.84891 50 -311.00421 60 -311.17789 50 -311.26511 50 -311.61319 50 -311.9205 60 -311.99161 70 -312.4556 50 -312.52802 50 -312.64911 60 -312.73041 60 -313.22809 60 -313.32129 50 -314.44211 80 -314.4967 70 -314.55899 50 -315.03159 50 -315.6459 60 -316.0553 60 -316.20389 60 -316.51791 60 -316.54849 50 -316.74689 60 -316.77359 60 -316.97672 60 -317.2948 50 -317.4071 70 -317.6973 70 -318.14301 70 -318.21841 60 -318.45001 60 -318.5318 50 -318.9476 60 -319.05511 60 -319.18771 50 -319.22198 550 -319.24438 70 - -NAME: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 349.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: -INCHIKEY: WTDIRAZPDUAJEB-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C -RETENTIONTIME: -CCS: 196.0711795 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -349.23792 1000 - -NAME: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 349.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: -INCHIKEY: WTDIRAZPDUAJEB-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C -RETENTIONTIME: -CCS: 196.0711795 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -349.241 1000 - -NAME: 5-(5-methoxycarbonyl-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpentanoic acid -PRECURSORMZ: 349.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H34O4 -Ontology: -INCHIKEY: WTDIRAZPDUAJEB-UHFFFAOYSA-N -SMILES: O=C(O)CC(C)CCC1C(=C)CCC2C(C(=O)OC)(C)CCCC12C -RETENTIONTIME: -CCS: 196.0711795 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002085; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -113.5484 80 -121.8868 110 -123.3166 100 -137.5108 80 -155.9886 90 -156.0508 50 -161.15089 90 -164.8278 230 -172.0901 90 -181.4496 50 -183.01221 460 -196.52609 80 -197.02409 1000 -198.2704 170 -201.11 110 -212.049 180 -221.73911 60 -229.1497 990 -234.1599 130 -239.0676 100 -248.966 80 -251.2309 160 -253.08189 130 -269.4382 100 -280.72079 60 -306.25549 130 -310.74799 90 -334.97449 100 -336.4548 180 -349.2312 60 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1341 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -453.13751 1000 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1341 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -347.0907 110 -359.09189 120 -453.13309 1000 - -NAME: 5-[(2R,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol -PRECURSORMZ: 453.1341 -PRECURSORTYPE: [M-H]- -FORMULA: C28H22O6 -Ontology: -INCHIKEY: FQWLMRXWKZGLFI-PAKBJIOWSA-N -SMILES: OC1=CC=C(C=C1)C=CC=2C=C(O)C=C3OC(C4=CC=C(O)C=C4)C(C=5C=C(O)C=C(O)C5)C32 -RETENTIONTIME: -CCS: 204.5049764 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 76 -109.0297 90 -119.0492 300 -121.0303 60 -133.0258 90 -145.03889 60 -174.2563 80 -184.0499 80 -185.09261 60 -186.06799 80 -197.0536 320 -198.0629 90 -199.0294 60 -209.0686 70 -211.1123 60 -224.05051 1000 -224.94569 170 -226.0593 190 -227.0675 60 -230.0677 80 -231.0659 50 -233.0222 60 -233.0876 80 -237.07719 100 -238.0562 160 -239.0544 50 -240.0412 140 -241.0453 70 -245.07091 90 -246.0564 90 -246.104 60 -251.06149 70 -253.0459 180 -261.09299 140 -262.00491 50 -263.0773 130 -265.09009 200 -267.06989 50 -269.85709 50 -270.10251 70 -272.09052 60 -273.0885 140 -275.09009 130 -277.08051 80 -279.09851 80 -288.06601 70 -289.0896 100 -291.09821 110 -298.08841 90 -300.0686 80 -301.08679 140 -303.07019 570 -317.0744 310 -320.83289 50 -325.1131 60 -327.09479 80 -333.08389 60 -339.08951 100 -341.0885 120 -341.87561 50 -345.07339 280 -347.09079 220 -350.0921 50 -359.08939 100 -365.12381 50 -367.12201 90 -369.1062 180 -382.0473 80 -383.12759 170 -385.13809 90 -391.12369 80 -393.10501 270 -407.11661 100 -409.12299 80 -411.13391 100 -424.11151 70 -435.1171 90 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2339 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002100; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -273.21869 120 -311.17209 460 -317.22 1000 -335.2243 110 -377.23691 570 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2339 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002101; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -205.15221 90 -273.2197 580 -287.168 80 -311.17081 1000 -317.20859 530 -318.21011 250 -326.65121 100 -335.21619 180 -336.224 120 -337.2262 80 - -NAME: 5-[(4S,8aS)-4-acetyloxy-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2339 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: XGQQRJZRTBKBRM-APTQHQDLSA-N -SMILES: O=C(OC1C(=O)C(=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002102; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -100.16 120 -183.013 480 -184.02541 120 -189.1248 50 -197.02631 170 -198.0256 60 -205.15891 60 -215.1476 280 -273.2197 70 -289.21609 60 -311.17029 1000 -313.0535 50 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0771 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -257.0459 1000 -273.07639 210 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0771 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -196.0538 60 -211.041 60 -240.0433 60 -257.04639 1000 - -NAME: 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol -PRECURSORMZ: 273.0771 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: BKJYMZRGLINXRP-NSCUHMNNSA-N -SMILES: OC=1C=C(O)C=C(C=CC2=CC(O)=C(OC)C(O)=C2)C1 -RETENTIONTIME: -CCS: 185.1163611 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -131.0517 60 -139.054 60 -143.0489 110 -155.0493 140 -157.06441 180 -159.0446 100 -167.049 220 -169.02811 60 -171.04539 90 -172.0526 90 -173.0609 330 -175.0406 60 -183.04539 570 -185.06039 180 -187.03841 140 -199.03709 100 -201.0555 360 -211.03889 1000 -213.05659 80 -215.0322 90 -228.03951 80 -229.0488 100 -239.03619 250 -257.04279 140 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1919 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -331.18881 1000 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1919 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -285.186 190 -287.20139 510 -301.18188 50 -331.19131 1000 - -NAME: 5-[2-(furan-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid -PRECURSORMZ: 331.1919 -PRECURSORTYPE: [M-H]- -FORMULA: C20H28O4 -Ontology: -INCHIKEY: XWKYXEIGWQYOCY-UHFFFAOYSA-N -SMILES: O=C(O)C1=CCCC2C1(C)C(O)CC(C)C2(C)CCC3=COC=C3 -RETENTIONTIME: -CCS: 179.8296543 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -104.0026 250 -107.4243 70 -108.2875 60 -109.0287 150 -109.0663 490 -121.0732 140 -123.0818 80 -125.0937 50 -130.9037 60 -135.08189 430 -137.0993 90 -145.1031 70 -152.1387 60 -156.87891 60 -157.8026 60 -174.6431 70 -175.11369 1000 -189.09351 60 -189.1275 190 -191.14771 270 -217.02811 90 -267.16791 80 -285.1853 150 -287.20221 140 -291.63181 80 -302.85611 60 -303.3699 90 -313.17609 160 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002126; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -327.08591 1000 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -297.03629 140 -312.05991 80 -327.0856 1000 - -NAME: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one -PRECURSORMZ: 621.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O15 -Ontology: -INCHIKEY: NGUSMSQYMDPBGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C(OC)=C(OC)C=C(OC3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -297.0383 1000 -297.15161 50 -298.0416 50 -312.06061 190 -327.08481 330 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2336 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002132; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -317.20999 130 -377.23071 1000 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2336 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002133; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -289.216 170 -290.21881 100 -302.18689 110 -311.15421 50 -313.14651 60 -315.15741 50 -317.21021 1000 -333.202 50 -335.21051 70 -377.14331 90 -377.2326 490 - -NAME: 5-[5-(acetyloxymethyl)-1,2,4a-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid -PRECURSORMZ: 377.2336 -PRECURSORTYPE: [M-H]- -FORMULA: C22H34O5 -Ontology: -INCHIKEY: OLDFOHABNQZMKB-UHFFFAOYSA-N -SMILES: O=C(OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002134; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -121.0639 1000 -122.0688 300 -159.11411 160 -160.1265 200 -169.1149 190 -173.09959 50 -176.8912 50 -198.1582 60 -201.0554 50 -203.06461 260 -203.1377 70 -206.0901 300 -207.6425 60 -210.0484 60 -214.08521 130 -223.9809 70 -227.11481 200 -241.0675 100 -241.1532 100 -243.10381 90 -249.4259 50 -268.47949 50 -273.19751 130 -275.13519 120 -283.1283 50 -285.11539 320 -287.15689 60 -289.14261 270 -289.2034 510 -289.36938 110 -290.20959 240 -290.86569 80 -291.23459 250 -302.07281 100 -307.077 90 -310.12259 110 -315.16019 170 -321.77319 100 -345.08289 190 -374.57401 90 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.151 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002152; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05069 130 -593.1452 1000 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.151 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002153; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05441 1000 -593.14429 700 - -NAME: 5-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-(3,4-dihydroxyphenyl)-7-methoxychromen-2-one -PRECURSORMZ: 593.151 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: KNCNSYQYJUBLPW-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(OC)=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=C2C(=C1)C=5C=CC(O)=C(O)C5 -RETENTIONTIME: -CCS: 239.2200965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002154; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03781 110 -285.03879 60 -299.0571 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -301.0676 60 -609.16571 140 -609.19153 170 -651.18628 100 -691.21021 60 -753.22168 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -301.0625 220 -301.07971 60 -426.3913 90 -591.16919 60 -609.1795 1000 -609.25812 270 -609.35028 60 -651.18951 680 -651.27502 130 -652.19611 50 -691.22357 170 -753.21191 320 -753.23358 370 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: VUXVICJLLYFORC-FQRWNCDPSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C(OC)=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -57.0343 70 -301.0697 1000 -301.09381 60 -301.11349 80 -301.14951 70 -301.21259 60 -327.15979 60 -447.12451 60 -489.15009 50 -591.19171 70 -609.16919 340 -609.21112 80 -609.2782 70 -609.44177 60 -649.46558 60 -651.18799 440 -651.34021 60 -691.22137 70 -693.41608 60 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2142 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -579.1701 320 -621.1795 190 -723.21198 1000 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2142 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -151.0023 80 -271.0607 150 -459.1171 70 -501.12289 100 -579.1701 1000 -580.17371 80 -621.17987 690 -622.18329 50 -661.21149 170 -723.21191 660 - -NAME: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 723.2142 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O18 -Ontology: -INCHIKEY: NEFQWEGQYZRALY-QMYZBKRTSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC2=CC(O)=C3C(=O)CC(OC3=C2)C4=CC=C(O)C=C4)C(OC5OC(C)C(O)C(O)C5O)C(O)C1O -RETENTIONTIME: -CCS: 268.2683007 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -57.0351 110 -119.0495 80 -151.0034 750 -177.01781 60 -271.06039 1000 -313.07001 50 -339.06989 100 -459.11639 260 -501.12341 290 -541.15332 80 -579.1687 460 -621.17969 320 -661.2099 80 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -298.04721 70 -607.16431 310 -649.1748 140 -689.2066 50 -751.20679 1000 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -283.02301 50 -298.04691 360 -299.0545 130 -607.16479 1000 -608.16827 70 -649.17511 560 -689.20599 200 -751.20612 650 - -NAME: 5-[[4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid -PRECURSORMZ: 751.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C34H40O19 -Ontology: -INCHIKEY: VGOJYSUPEJWUNN-UHFFFAOYSA-N -SMILES: O=C(O)CC(O)(C)CC(=O)OCC1OC(OC=2C(=O)C3=C(O)C=C(OC)C=C3OC2C=4C=CC(O)=CC4)C(O)C(O)C1OC5OC(C)C(O)C(O)C5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02371 240 -298.0473 1000 -299.05469 270 -607.16431 170 -649.17548 90 - -NAME: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one -PRECURSORMZ: 166.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: -INCHIKEY: ZVVZLQBYQRVNQJ-UHFFFAOYSA-N -SMILES: O=C(C=1C(=O)CC(NC1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -108.0434 60 -122.9338 210 -124.0755 110 -124.9567 60 -166.08659 1000 - -NAME: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one -PRECURSORMZ: 166.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: -INCHIKEY: ZVVZLQBYQRVNQJ-UHFFFAOYSA-N -SMILES: O=C(C=1C(=O)CC(NC1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -108.0436 160 -109.0512 70 -121.9093 100 -122.0587 140 -122.9285 160 -124.0779 410 -125.038 90 -125.075 140 -150.0589 920 -151.06059 240 -166.0844 1000 - -NAME: 5-acetyl-2,6-dimethyl-2,3-dihydro-1H-pyridin-4-one -PRECURSORMZ: 166.0873 -PRECURSORTYPE: [M-H]- -FORMULA: C9H13NO2 -Ontology: -INCHIKEY: ZVVZLQBYQRVNQJ-UHFFFAOYSA-N -SMILES: O=C(C=1C(=O)CC(NC1C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -108.0436 1000 -150.05721 270 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.2077 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002188; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -195.0663 230 -431.20789 1000 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.2077 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002189; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -195.0659 1000 -249.11211 60 -431.20621 180 - -NAME: 5-hydroxy-2,2,6,6-tetramethyl-4-[2-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]propyl]cyclohex-4-ene-1,3-dione -PRECURSORMZ: 431.2077 -PRECURSORTYPE: [M-H]- -FORMULA: C24H32O7 -Ontology: -INCHIKEY: JUXUXBIHGDQKND-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C(O)C(=C1O)C(C=2C(=O)C(C(=O)C(C2O)(C)C)(C)C)C(C)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.0759 430 -195.0659 1000 -249.11211 50 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002194; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.07169 110 -609.18121 1000 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002195; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.0712 410 -609.18079 1000 - -NAME: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 609.1825 -PRECURSORTYPE: [M-H]- -FORMULA: C28H34O15 -Ontology: -INCHIKEY: QUQPHWDTPGMPEX-LLHRBZKSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(OC)C(O)=C5)C1 -RETENTIONTIME: -CCS: 228.0515203 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.0033 70 -164.0117 100 -242.058 80 -257.0827 60 -286.0488 140 -301.0715 1000 -609.18152 50 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002203; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -285.03922 60 -430.0896 80 -431.0975 110 -447.09241 130 -593.14917 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002204; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -283.02429 280 -284.03149 50 -285.0397 390 -430.09 460 -431.09698 470 -447.0918 510 -593.14893 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: JYXSWDCPHRTYGU-RVCYDTIBSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.2707965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.0287 170 -283.02399 1000 -284.03091 110 -285.04001 560 -430.0892 210 -447.09259 60 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002209; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02481 50 -417.08261 60 -430.08969 150 -431.09689 60 -563.13898 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002210; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -283.0257 350 -285.0405 220 -417.08099 250 -430.0896 840 -431.09601 250 -563.1391 1000 - -NAME: 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: DQBVFTJNUYZVQL-UHFFFAOYSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.1428298 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002211; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02921 160 -283.0246 1000 -284.03049 80 -285.04031 290 -430.08969 180 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.05771 1000 -433.11041 70 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002216; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.0464 60 -150.99989 170 -271.05731 1000 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002217; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -65 120 -83.0103 110 -93.0308 160 -107.0099 270 -119.0469 930 -151.0005 1000 -165.0144 60 -177.01511 130 -271.05679 240 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -298.04721 130 -299.05481 60 -607.1651 1000 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.02441 110 -298.0477 640 -299.0549 250 -607.16479 1000 - -NAME: 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: OFKKUHQXUNAUKP-CQNMNSRFSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC4OC(C)C(O)C(O)C4O)=CC(O)=C13)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.02991 180 -283.02411 970 -284.02979 120 -298.0477 1000 -299.05521 270 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.0611 1000 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002231; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -283.0611 1000 - -NAME: 5-hydroxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 591.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O14 -Ontology: -INCHIKEY: WWSNSDWQADMAJB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=CC5 -RETENTIONTIME: -CCS: 282.3562323 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002232; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.03729 660 -283.06049 1000 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -343.04501 130 -344.0527 80 -359.0762 590 -506.103 80 -521.12842 1000 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002240; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -328.02179 90 -329.02731 70 -343.04559 500 -344.0527 330 -359.0762 1000 -506.10431 180 -521.12793 310 - -NAME: 5-hydroxy-3-(5-hydroxy-2,4-dimethoxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 521.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O13 -Ontology: -INCHIKEY: CVEQISBYHSILGF-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(CO)C(O)C(O)C3O)C(OC)=C(O)C12)C=4C=C(O)C(OC)=CC4OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -136.9897 60 -245.0444 50 -285.00699 100 -285.0249 60 -300.02731 90 -301.03201 70 -312.99881 490 -314.005 90 -315.04959 60 -328.02139 1000 -329.02951 520 -343.0448 870 -344.05261 530 -359.0759 90 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1933 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -431.09341 60 -579.1319 120 -725.18707 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1933 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -255.03281 50 -285.0332 400 -431.0968 610 -550.39868 100 -579.13068 1000 -725.18457 900 - -NAME: 5-hydroxy-3-[(2S,3R,4R,5S)-3-hydroxy-5-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one -PRECURSORMZ: 725.1933 -PRECURSORTYPE: [M-H]- -FORMULA: C32H38O19 -Ontology: -INCHIKEY: LKVIDBLGZHMPCV-HLAATANNSA-N -SMILES: O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C2O)=C(OC4=CC(OC5OC(C)C(O)C(O)C5O)=CC(O)=C14)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002253; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03351 50 -285.03949 1000 -431.0994 220 -579.13092 60 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002254; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -298.04749 160 -577.15491 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -283.02429 160 -298.048 820 -299.05481 140 -577.15503 1000 - -NAME: 5-hydroxy-3-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one -PRECURSORMZ: 577.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: TXCAFRVNHJUDMI-AOHWRSHGSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2OC3OC(C)C(O)C(O)C3O)=C(OC4=CC(OC)=CC(O)=C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.0293 190 -283.0242 1000 -284.0311 80 -298.0477 750 -299.0556 100 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: 7-O-methylated flavonoids -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002260; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.033 60 -267.02979 1000 -282.05301 820 -297.07639 560 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002261; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -239.03461 170 -267.02939 1000 -282.05179 60 - -NAME: 5-hydroxy-6,7-dimethoxyflavone -PRECURSORMZ: 297.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O5 -Ontology: -INCHIKEY: SIVAITYPYQQYAP-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(OC)C(OC)=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 183.080768 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -65.0039 670 -136.9877 740 -139.0546 90 -239.03461 1000 -267.02841 170 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002278; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -240.0419 70 -268.03781 100 -283.06079 1000 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002279; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -184.0538 60 -196.0486 70 -240.04269 930 -268.03711 950 -283.06079 1000 - -NAME: 5-O-Methylgenistein -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: YSINCDVRUMTOPK-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC(OC)=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 170.773506 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -64.9998 80 -94.0036 160 -105.032 60 -121.9979 230 -122.0053 130 -132.0206 60 -133.02589 220 -133.03149 70 -142.0374 60 -147.0052 100 -155.0542 70 -167.04829 190 -170.0291 60 -182.0316 50 -183.04539 520 -184.0526 1000 -184.09419 70 -195.03889 100 -196.0498 750 -196.0883 60 -210.0294 110 -211.0399 760 -211.05231 60 -211.11031 100 -223.0383 120 -239.0354 610 -239.0918 50 -240.0421 780 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.202 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -305.21161 100 -349.2016 1000 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.202 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -305.21259 1000 -349.20291 620 - -NAME: 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one -PRECURSORMZ: 349.202 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O5 -Ontology: -INCHIKEY: LLKIVVHUJOPYIV-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)CC4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002292; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -106.0412 490 -121.0643 410 -123.0793 60 -149.0974 50 -245.18851 310 -255.1703 60 -257.18039 60 -271.16611 120 -273.18069 140 -287.19958 60 -303.19189 70 -305.21039 1000 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.0514 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.04919 1000 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.0514 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.014 60 -117.0351 680 -133.02901 60 -135.00929 80 -160.0155 120 -209.0596 180 -253.0522 1000 - -NAME: 6,4'-Dihydroxyflavone -PRECURSORMZ: 253.0514 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: FFULTBKXWHYHFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.1025186 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -117.0348 1000 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2287 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002302; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.2291 1000 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2287 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -369.1376 70 -441.22919 1000 - -NAME: 6,8-dihydroxy-2,2,4,4-tetramethyl-7-(3-methylbutanoyl)-9-(2-methylpropyl)-9H-xanthene-1,3-dione -PRECURSORMZ: 441.2287 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: TYDBFNAOFZIICW-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C=C2OC3=C(C(=O)C(C(=O)C3(C)C)(C)C)C(C2=C1O)CC(C)C)CC(C)C -RETENTIONTIME: -CCS: 224.3739712 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -369.13571 1000 -441.2283 60 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3197 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002311; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -608.3186 1000 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3197 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -340.20151 60 -469.25659 210 -479.2601 80 -608.32031 1000 - -NAME: 6-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone -PRECURSORMZ: 608.3197 -PRECURSORTYPE: [M-H]- -FORMULA: C31H43N7O6 -Ontology: -INCHIKEY: RXOMDRQVYULRRU-UHFFFAOYSA-N -SMILES: O=C1N2CCCC2C(O)=NC(C(O)=NCC(O)=NC(C(O)=NC(C(O)=NC1C(C)C)CC3=CNC=4C=CC=CC43)C)C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -109.0405 300 -113.0689 60 -126.0645 80 -144.0775 140 -195.11279 60 -212.13901 260 -322.18909 600 -340.19849 1000 -469.25421 170 -479.25909 180 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.1544 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -577.15887 1000 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.1544 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -225.13409 70 -311.05841 100 -413.08401 190 -487.10181 120 -504.4996 100 -509.32181 80 -515.74152 70 -577.14771 1000 - -NAME: 6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 577.1544 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O14 -Ontology: -INCHIKEY: BGPMMCPSTAYIEL-UTKQBPCESA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 250.5699361 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -117.0345 230 -119.5587 70 -121.9277 90 -132.3853 60 -132.98801 120 -145.86481 560 -165.64751 90 -170.90109 100 -198.73959 170 -245.7256 500 -247.3257 150 -258.72601 330 -263.423 230 -269.0293 60 -280.78339 200 -283.67981 90 -293.04529 1000 -294.30011 70 -311.05499 240 -312.0517 270 -323.0553 900 -325.80499 70 -339.37561 100 -341.06961 170 -355.07309 170 -365.0441 90 -384.71991 150 -396.9342 70 -414.47189 230 -441.0351 200 -459.07501 70 -535.65009 60 -563.03998 80 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.084 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -537.08319 1000 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.084 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -375.04871 190 -537.07971 1000 - -NAME: 6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-6-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 537.084 -PRECURSORTYPE: [M-H]- -FORMULA: C30H18O10 -Ontology: -INCHIKEY: KNOJWNDGCRZBBA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C(=C(O)C12)C3=C(O)C=C4OC(=CC(=O)C4=C3O)C=5C=CC(O)=CC5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -117.0334 140 -118.0349 70 -159.05029 60 -257.0094 70 -258.01181 90 -331.06589 200 -333.03391 70 -375.05399 1000 -399.0513 380 -417.06271 330 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -809.43091 1000 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002327; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -809.43127 1000 - -NAME: 6-[[(2R,3R,6aR,6bS,8aS,12aS,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 809.4329 -PRECURSORTYPE: [M-H]- -FORMULA: C42H66O15 -Ontology: -INCHIKEY: GZNCPAASLBFTKY-BIOGTAEPSA-N -SMILES: O=C(O)C1OC(OC2C(O)CC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 269.8966068 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002328; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -75.0085 60 -471.3457 100 -585.37738 150 -603.38501 70 -647.37677 140 -809.4306 1000 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5061 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -895.50458 1000 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5061 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002333; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -895.50372 1000 - -NAME: 6-[[(3S,6aR,6bS,8aR,14bR)-9-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid -PRECURSORMZ: 895.5061 -PRECURSORTYPE: [M-H]- -FORMULA: C47H76O16 -Ontology: -INCHIKEY: AVJNWIDNAJCPRK-AHDPYWBXSA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C5C6CC(C)(C)CC(O)C6(C)CCC54C)C2(C)C)C(OC7OCC(O)C(O)C7OC8OC(C)C(O)C(O)C8O)C(O)C1O -RETENTIONTIME: -CCS: 298.2106813 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002334; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -509.39511 50 -895.50348 1000 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -805.98322 100 -955.48877 1000 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -805.98309 180 -955.48877 1000 - -NAME: 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid -PRECURSORMZ: 955.4908 -PRECURSORTYPE: [M-H]- -FORMULA: C48H76O19 -Ontology: -INCHIKEY: QZMAEZWZCGBZFK-UOWPQPKISA-N -SMILES: O=C(O)C1OC(OC2CCC3(C)C4CC=C5C6CC(C)(C)CCC6(C(=O)OC7OC(CO)C(O)C(O)C7O)CCC5(C)C4(C)CCC3C2(C)C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C1O -RETENTIONTIME: -CCS: 344.0071528 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -793.43622 150 -805.9834 210 -955.48859 1000 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002341; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -329.0661 1000 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002342; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.04251 160 -329.06601 1000 - -NAME: 6-hydroxy-3-[3-hydroxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-5,7-dimethoxychromen-4-one -PRECURSORMZ: 653.1723 -PRECURSORTYPE: [M-H]- -FORMULA: C29H34O17 -Ontology: -INCHIKEY: KHCREUNEQGORAM-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC)=C(O)C(OC)=C12)C=3C=CC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002343; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.0192 160 -314.04279 1000 -329.06549 510 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0563 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002350; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -193.0665 80 -237.05659 1000 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0563 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002351; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -153.071 60 -180.05791 80 -181.06531 200 -193.0656 1000 -208.0529 290 -209.06039 280 -235.04041 90 -237.0554 630 - -NAME: 6-hydroxyflavone -PRECURSORMZ: 237.0563 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: GPZYYYGYCRFPBU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC=C(O)C=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 154.3893041 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002352; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.0408 1000 -107.0134 80 -127.0548 110 -152.061 90 -153.06709 70 -165.071 410 -179.0519 60 -180.06039 80 -193.0677 270 -208.05209 70 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.5574033 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -195.04179 280 -223.04469 70 -223.1635 120 -223.1785 60 -224.04671 200 -224.067 60 -252.0358 120 -267.00839 50 -267.06451 1000 -267.0874 60 -267.1105 110 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.5574033 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -112.115 50 -147.01199 60 -195.035 120 -195.04491 1000 -195.06841 90 -195.08971 60 -195.118 80 -223.0343 250 -223.0451 80 -223.1678 80 -224.04221 320 -224.05769 90 -224.0925 50 -267.05521 70 -267.07001 80 - -NAME: 6-Methoxyflavonol -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: OGURJSOPVFCIOO-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC=C(OC)C=C21)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 172.5574033 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002361; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -195.0424 1000 -195.0508 240 -195.07851 60 -195.09711 70 -195.1125 50 -195.1291 80 -223.034 60 -223.04961 60 -257.27481 50 - -NAME: 6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 327.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: CRULJZWXPCYLAC-UHFFFAOYSA-N -SMILES: O=C1C2=C(CCC3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 185.0312678 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002365; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -291.10199 60 -309.1134 1000 -327.12421 600 - -NAME: 6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 327.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: CRULJZWXPCYLAC-UHFFFAOYSA-N -SMILES: O=C1C2=C(CCC3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 185.0312678 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002366; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -145.0271 70 -163.0752 50 -185.0224 50 -281.11301 110 -291.1008 480 -294.08789 70 -309.1123 1000 - -NAME: 6a,7,8-trihydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione -PRECURSORMZ: 327.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: CRULJZWXPCYLAC-UHFFFAOYSA-N -SMILES: O=C1C2=C(CCC3(O)C(O)C=4C(O)=CC=CC4C(=O)C23)CC(C)C1 -RETENTIONTIME: -CCS: 185.0312678 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002367; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -107.0481 60 -117.0343 80 -123.0829 90 -130.0435 80 -132.0204 140 -133.0307 240 -135.0787 100 -145.0304 1000 -147.0813 440 -158.0385 130 -159.0424 90 -161.021 80 -161.09509 70 -163.0771 300 -171.0415 60 -174.03 60 -175.0744 60 -185.02161 100 -193.0665 60 -211.0361 60 -221.06039 230 -222.0654 70 -224.04939 370 -232.093 50 -233.0627 50 -237.0553 170 -239.1013 110 -247.08479 690 -261.09 90 -262.10391 140 -263.10989 200 -265.08551 90 -266.09229 50 -273.0871 110 -275.073 990 -277.05151 90 -279.09769 160 -281.1102 90 -290.0968 210 -291.10281 730 -293.08289 710 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.0511 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.0504 1000 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.0511 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -117.0347 690 -133.0329 50 -135.0101 520 -161.02271 190 -209.06081 230 -211.04221 80 -253.05209 1000 - -NAME: 7,2'-Dihydroxyflavone -PRECURSORMZ: 253.0511 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: NUGPQONICGTVNA-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3O -RETENTIONTIME: -CCS: 165.9551898 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.035 1000 -129.02991 60 -133.03101 50 -135.0083 80 -242.0195 50 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -133.02769 60 -269.0437 1000 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -91.0176 80 -133.0278 810 -135.0069 320 -197.05791 50 -201.05341 50 -213.05409 70 -225.0536 80 -227.0334 60 -241.04871 90 -269.04349 1000 - -NAME: 7,3',4'-Trihydroxyflavone -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: PVFGJHYLIHMCQD-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 173.6370907 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002381; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -77.0385 70 -91.0176 240 -105.033 70 -132.01981 260 -133.0276 1000 -135.00661 50 -195.0428 60 -211.0381 50 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.0507 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.05009 1000 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.0507 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -209.0609 60 -225.0554 80 -253.0511 1000 - -NAME: 7,8-Dihydroxyflavone -PRECURSORMZ: 253.0507 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: COCYGNDCWFKTMF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C(O)C(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.4341898 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -101.0398 920 -107.0127 350 -117.0323 90 -123.008 1000 -127.0554 480 -141.07091 200 -143.0495 60 -151.00301 210 -151.0556 80 -167.0489 70 -169.067 200 -197.0565 150 -208.05321 100 -225.0504 50 -252.0417 60 - -NAME: 7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]chromen-4-one -PRECURSORMZ: 545.1665 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O12 -Ontology: -INCHIKEY: RIXHOIPNPVCEHZ-WIYOTWCASA-N -SMILES: 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-541.74158 90 -541.77722 170 -541.85339 150 -541.92078 320 -542.14673 300 -542.19598 100 -542.23981 80 -542.29651 220 -542.36542 120 -542.45892 200 -542.49658 80 -542.53778 90 -542.59888 200 -542.71753 80 -542.9646 90 -543.04089 80 -543.0871 90 -543.19171 80 -543.24561 120 -543.36871 80 -543.40558 140 -543.47638 100 -543.5636 120 -543.75623 120 -543.80432 70 -543.98669 230 -544.02649 160 -544.07721 160 -544.14203 110 -544.17822 170 -544.34808 120 -544.38483 100 -544.44849 240 -544.56842 140 -544.66321 130 -544.71069 160 -544.8053 180 -544.89587 80 -544.97748 90 -545.09192 80 -545.19568 260 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05579 350 -607.16528 1000 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03091 140 -299.05521 1000 -607.1651 650 - -NAME: 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one -PRECURSORMZ: 607.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: LGOQXEQWOCSLEC-CYZBKYQRSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=C(OC)C5 -RETENTIONTIME: -CCS: 252.4631586 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002399; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03259 960 -299.0556 1000 - -NAME: 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MPQNEAGCEIDBTL-HQGYOKCVSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 260.8660965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03159 70 -299.05511 1000 - -NAME: 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MPQNEAGCEIDBTL-HQGYOKCVSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 260.8660965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0321 200 -299.05569 1000 - -NAME: 7-[(2S,3R,4S,5S,6R)-6-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)-6-methoxychromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: MPQNEAGCEIDBTL-HQGYOKCVSA-N -SMILES: O=C1C(=COC=2C=C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(OC)=C(O)C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 260.8660965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002405; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0314 1000 -299.05649 280 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -273.07401 1000 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002413; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.0245 60 -137.0219 140 -187.07201 60 -229.0869 70 -273.0788 1000 - -NAME: 7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol -PRECURSORMZ: 405.1192 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O9 -Ontology: -INCHIKEY: XWFQRXGYJJOFCO-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1)C2OC3=CC(OC4OC(CO)C(O)C4O)=CC(O)=C3CC2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 70 -104.9554 60 -105.0334 130 -109.0273 280 -110.0257 100 -111.0449 110 -112.8969 330 -119.047 170 -120.9388 160 -122.0363 260 -122.9423 140 -123.0367 230 -124.0186 240 -125.0219 80 -128.6338 90 -133.0262 240 -133.5032 60 -134.0369 110 -135.0435 820 -136.04691 160 -137.02319 1000 -138.03641 70 -139.03999 520 -145.02609 120 -145.0641 230 -149.0498 190 -149.8436 60 -151.3475 60 -164.0029 230 -164.9765 90 -165.0231 90 -165.90491 80 -166.0307 150 -169.99071 80 -170.0822 80 -172.0573 70 -174.95689 120 -176.07671 70 -177.8392 140 -186.06461 210 -186.8573 240 -186.9261 270 -187.073 640 -188.50391 160 -188.5462 60 -189.0479 540 -197.8963 70 -201.0829 90 -203.07339 90 -204.899 80 -204.9493 70 -205.089 410 -213.0542 170 -215.0585 80 -218.9007 80 -221.5258 90 -229.08549 130 -240.9472 90 -244.8214 120 -255.067 180 -258.7793 60 -259.87769 80 -264.84109 120 -269.827 230 -273.0809 250 -274.06329 60 -275.85971 110 -291.2081 220 -315.3934 100 -331.69211 150 -387.9632 60 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002418; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.06 70 -459.1134 60 -579.16949 1000 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002419; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.0022 180 -271.0596 340 -459.11389 240 -579.16931 1000 - -NAME: 7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-GORRZPGTSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002420; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.013 100 -119.0496 230 -125.023 50 -151.0027 1000 -177.01781 70 -271.05991 850 -459.11411 60 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -739.2077 1000 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.0296 200 -285.0354 50 -739.20551 1000 - -NAME: 7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 739.2091 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40O19 -Ontology: -INCHIKEY: VPBGBMLWGOFHSN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OC(C)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.0293 50 -255.0291 150 -284.03049 1000 -285.03879 290 -739.20349 180 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.4035 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002433; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -116.9292 100 -117.9238 100 -289.14191 70 -668.40179 1000 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.4035 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002434; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -116.9269 190 -117.9242 380 -118.1085 60 -133.6315 170 -183.0229 70 -193.1288 90 -297.15659 70 -311.15021 80 -336.0574 60 -370.2193 50 -372.22849 550 -386.2034 50 -425.24359 100 -439.24741 130 -482.29999 70 -501.6636 60 -635.52289 80 -650.81519 80 -663.17792 60 -668.39301 1000 - -NAME: 7-benzyl-11,14,20-trimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone -PRECURSORMZ: 668.4035 -PRECURSORTYPE: [M-H]- -FORMULA: C36H55N5O7 -Ontology: -INCHIKEY: UCLZXGHPVJMYSQ-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(O)=NCCC(=O)N2CCC(C)C12)CC=3C=CC=CC3)C(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002435; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -101.0549 240 -116.9257 1000 -117.0646 190 -126.0527 420 -127.0766 90 -129.10249 230 -130.0985 130 -140.0549 220 -153.0665 620 -155.07719 650 -156.0556 310 -157.4162 130 -173.80949 90 -177.0956 60 -193.1414 190 -206.01109 260 -224.1212 120 -224.87309 60 -227.8885 70 -242.1882 100 -244.13029 60 -286.1167 230 -287.37729 120 -293.24841 70 -297.14828 190 -307.12991 200 -312.16339 80 -323.1727 130 -325.1825 280 -331.05099 90 -342.18961 160 -349.71371 110 -351.20691 180 -354.18549 60 -372.21951 400 -445.2475 140 -535.03351 90 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.023 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002439; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -197.972 200 -210.9507 60 -212.99631 400 -221.845 120 -257.02249 1000 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.023 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -138.96581 50 -141.9836 50 -153.98129 540 -197.9713 1000 -201.83121 130 -212.9939 700 -241.99989 70 -257.0162 140 - -NAME: 7-chloro-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one -PRECURSORMZ: 257.023 -PRECURSORTYPE: [M-H]- -FORMULA: C11H11ClO5 -Ontology: -INCHIKEY: UPALKCDWIDYZDP-UHFFFAOYSA-N -SMILES: O=C1OC(C)C(O)C2=CC(OC)=C(Cl)C(O)=C12 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -103.1592 80 -106.005 580 -118.9428 170 -119.0135 100 -120.9554 190 -120.9976 50 -124.9739 50 -126.993 60 -136.9463 70 -141.9892 100 -148.8829 60 -153.0153 60 -153.7523 60 -153.98151 1000 -154.09261 50 -164.9425 70 -166.8658 650 -169.0116 90 -197.9738 90 -201.8306 100 -203.83189 190 -214.0007 160 -245.6709 110 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 274.1084 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: RYJWSNUDETVRFF-FARCUNLSSA-N -SMILES: O=CC1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 176.62727 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002445; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -120.0439 410 -186.09151 70 -230.118 1000 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 274.1084 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: RYJWSNUDETVRFF-FARCUNLSSA-N -SMILES: O=CC1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 176.62727 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002446; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -119.0398 90 -120.0454 1000 -160.07761 80 -186.091 70 -230.1176 130 -231.1226 50 - -NAME: 7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid -PRECURSORMZ: 274.1084 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: RYJWSNUDETVRFF-FARCUNLSSA-N -SMILES: O=CC1=CC=C(C=C1)NC2CC(=O)OC2C=CC(O)C -RETENTIONTIME: -CCS: 176.62727 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002447; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -105.0382 60 -119.0381 90 -120.0453 1000 -121.048 160 -133.0654 100 -145.03259 60 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2072 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -333.2081 1000 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2072 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002452; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -333.2048 1000 - -NAME: 7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid -PRECURSORMZ: 333.2072 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O4 -Ontology: -INCHIKEY: UFEHYRPBLFGEJW-UHFFFAOYSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(=CC(O)(CC3)C(C)C)C(=O)CC12 -RETENTIONTIME: -CCS: 189.8539405 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002453; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -119.0447 50 -137.0545 160 -137.0929 180 -161.0966 1000 -193.11929 70 -199.1134 100 -201.1272 60 -203.1449 60 -243.1358 50 -246.1606 70 -253.15961 110 -255.1778 50 -257.1478 80 -268.1882 50 -269.186 390 -271.20209 240 -287.2041 310 -333.202 240 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.0658 250 -491.11801 1000 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002458; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -299.01999 70 -314.0415 110 -329.06601 1000 -491.11761 720 - -NAME: 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one -PRECURSORMZ: 491.1195 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O12 -Ontology: -INCHIKEY: FLSOTPIEFVBPBU-LDBVRRDLSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C12)C=4C=C(OC)C(O)=C(OC)C4 -RETENTIONTIME: -CCS: 234.0729996 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -243.0316 60 -255.0262 60 -271.02481 320 -285.04019 50 -299.01929 1000 -313.03531 120 -314.043 840 -315.05051 80 -329.06699 880 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002463; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -91.02 70 -119.0512 600 -135.0098 950 -255.0672 1000 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002464; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.0203 210 -119.0513 1000 -135.0098 460 - -NAME: DL-Liquiritigenin -PRECURSORMZ: 255.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O4 -Ontology: -INCHIKEY: FURUXTVZLHCCNA-UHFFFAOYSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 160.4983088 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002465; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -91.0204 210 -93.0361 60 -119.0513 1000 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002469; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -150.99789 110 -271.05521 1000 -313.05301 70 -433.10791 840 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002470; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.0453 70 -150.9982 290 -271.05511 1000 -433.10831 60 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: MFQIWHVVFBCURA-LKBAIHPRSA-N -SMILES: O=C1C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 225.643771 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.0206 60 -64.9992 140 -83.0091 150 -93.0304 70 -107.0088 330 -119.0448 540 -145.0237 70 -150.99831 1000 -165.0141 110 -177.0141 70 -185.0551 60 -187.034 50 -227.06551 70 -271.05481 190 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.0385 630 -165.007 930 -285.06409 1000 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002479; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -64.9936 80 -97.0191 80 -119.0385 1000 -165.0072 350 - -NAME: 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: CWZLMWSCLBFCBY-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 181.4964432 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -64.9941 140 -88.9925 60 -119.0383 1000 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.0038 100 -255.061 1000 -417.11401 700 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.0452 130 -135.0036 280 -255.0611 1000 - -NAME: 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one -PRECURSORMZ: 417.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: DEMKZLAVQYISIA-UZQFATADSA-N -SMILES: O=C1C2=CC=C(O)C=C2OC(C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)C1 -RETENTIONTIME: -CCS: 195.6860451 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002486; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -91.0146 340 -119.0452 1000 -135.00349 920 -148.01109 90 -255.0601 100 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002490; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -237.0555 1000 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002491; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -237.0555 1000 - -NAME: 7-Hydroxyflavone -PRECURSORMZ: 237.0557 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O3 -Ontology: -INCHIKEY: MQGPSCMMNJKMHQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=CC=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 153.7149594 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002492; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -41.0014 70 -41.0039 140 -65.0074 130 -91.0197 1000 -104.0257 60 -115.0535 70 -117.0339 60 -132.0206 180 -135.0085 70 -143.04761 100 -165.0703 140 -167.0511 170 -180.0564 320 -181.0625 60 -193.065 150 -208.05119 320 -209.0602 60 -237.0506 120 -237.0609 70 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -89.0235 50 -135.0815 200 -153.0916 480 -197.0808 590 -359.1337 1000 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -43.0186 60 -43.021 70 -59.0142 240 -89.0238 210 -101.0207 60 -109.0648 160 -119.0338 60 -135.0807 1000 -153.09171 850 -197.0811 450 -359.1311 100 - -NAME: 7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid -PRECURSORMZ: 359.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O9 -Ontology: -INCHIKEY: DSXFHNSGLYXPNG-WUBGXZNDSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3C -RETENTIONTIME: -CCS: 181.75111 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -43.0178 130 -43.02 170 -59.0139 1000 -71.013 160 -89.0214 70 -107.0824 60 -109.0631 70 -135.08099 960 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -282.04929 370 -283.05911 540 -327.05789 50 -445.11221 1000 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -267.01999 70 -268.03491 80 -282.05139 1000 -282.12631 60 -282.142 50 -283.05859 830 -283.10471 120 -283.1268 60 -445.11209 280 - -NAME: 7-O-beta-glucopyranosyl-4'-hydroxy-5-methoxyisoflavone -PRECURSORMZ: 445.114 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O10 -Ontology: -INCHIKEY: KSVVGBSBNPMXJF-RECXWPGBSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(OC)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 215.8301964 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -65.0042 70 -78.9573 50 -102.9456 60 -165.01241 80 -165.01961 110 -195.0425 110 -211.03729 140 -223.0412 70 -238.0264 70 -238.0681 50 -239.03101 310 -239.0425 240 -239.0813 60 -240.0329 90 -253.0432 140 -267.02109 190 -267.03299 250 -267.0878 80 -268.03369 100 -281.03781 170 -281.0578 60 -282.0481 1000 -282.09351 60 -282.1156 90 -282.14761 60 -283.0722 50 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002511; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.0042 370 -387.08578 60 -413.06711 470 -433.04971 50 -445.0545 70 -539.09418 1000 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0254 230 -151.0041 740 -387.0878 180 -413.06631 1000 -433.05551 70 -445.05649 70 - -NAME: 8-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 539.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C30H20O10 -Ontology: -INCHIKEY: YOGANETYFUQWIM-PXJZQJOASA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3C(=O)C=4C(O)=CC(O)=CC4OC3C5=CC=C(O)C=C5)C=6C=CC(O)=CC6 -RETENTIONTIME: -CCS: 244.4521031 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -107.0141 350 -125.0246 520 -151.00369 930 -267.02869 100 -293.04401 60 -295.02771 50 -385.07181 220 -387.08499 340 -413.0639 1000 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2126 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF000067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -471.2009 130 -489.21539 1000 - -NAME: (1R,2R,4S,7S,8R,9R,10S,11R,12S,13S,14R,17R,18R,19R)-8-(acetyloxy)-10,19-dihydroxy-1,9,18-trimethyl-15-oxo-16,20-dioxahexacyclo[15.3.2.0?,??.0?,??.0?,??.0??,??]docos-5-ene-5-carboxylic acid -PRECURSORMZ: 489.2126 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O9 -Ontology: -INCHIKEY: OTGHTIDLDTWPFJ-ROQUJFDLSA-N -SMILES: O=C(O)C1=CC2C(OC(=O)C)C(C)C(O)C2C3C1CC4C3C5C(=O)OC6CCC4(OC5(O)C6C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF000068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -111.0817 60 -117.0697 60 -133.06081 80 -134.06641 70 -139.07919 70 -163.1084 80 -171.10339 70 -199.11481 60 -243.10361 80 -285.1553 70 -294.21359 50 -305.19781 110 -323.2009 70 -367.18979 1000 -385.20111 180 -411.18509 150 -427.21939 260 -429.19049 70 -430.1951 120 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002520; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -413.08829 150 -593.15552 1000 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -293.0466 320 -311.05331 60 -413.0881 1000 -593.15167 740 - -NAME: 8-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: NDSUKTASTPEKBX-LXXMDOISSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 230.7660965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -293.04651 1000 -311.05591 50 -413.08679 70 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1509 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002532; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -593.14917 1000 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1509 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002533; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -293.04639 140 -413.08679 450 -593.14948 1000 - -NAME: 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one -PRECURSORMZ: 593.1509 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: FYTOTHFWELWOCG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C1=C(O)C=C(O)C2C3OC(CO)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 232.8819117 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -101.0252 90 -282.05389 70 -293.0463 1000 -311.05981 90 -323.05688 70 -413.08499 130 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002539; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -363.16089 1000 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -267.06821 120 -282.09259 100 -363.1633 1000 - -NAME: 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,??.0?,??]pentadeca-7(12),8,10-trien-9-ol -PRECURSORMZ: 363.1613 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O4 -Ontology: -INCHIKEY: XUPOZHDUFRMVTF-UHFFFAOYSA-N -SMILES: O=C(C=1C=CC=CC1)C2=C(O)C=C3OC4(C)CCC5C(C3=C2OC5(C)C)C4 -RETENTIONTIME: -CCS: 197.4708838 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -136.9879 50 -143.04919 80 -145.02921 310 -147.0432 80 -161.0589 100 -173.02451 60 -186.03191 70 -187.0414 60 -189.021 150 -215.0343 70 -226.0668 110 -253.0517 90 -267.06641 1000 -279.06741 110 -293.08109 90 -363.1593 70 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 -RETENTIONTIME: -CCS: 288.1898303 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -821.40582 50 -839.40503 1000 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 -RETENTIONTIME: -CCS: 288.1898303 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -221.0728 50 -677.34729 110 -839.40088 1000 -839.45007 50 - -NAME: 9,13-Dimethyl-17-oxo-14-(5-oxo-2,5-dihydro-3-furanyl)tetracyclo[11.3.1.01,10.04,9]heptadec-6-yl ?-D-glucopyranosyl-(1->6)-?-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-D-lyxo-hexopyranosi de -PRECURSORMZ: 839.4071 -PRECURSORTYPE: [M-H]- -FORMULA: C42H64O17 -Ontology: -INCHIKEY: YUXPMUIKXCUNQY-MCRXNTOMSA-N -SMILES: O=C1OCC(=C1)C2CCC34C(=O)C2(C)CCC3C5(C)CCC(OC6OC(C)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(OC)C6)CC5CC4 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-488.72571 50 -489.8931 50 -490.67261 60 -490.82419 50 -491.45691 60 -492.22629 50 -492.81241 70 -494.60379 70 -494.89801 60 -495.01208 60 -495.84909 90 -496.08539 60 -496.93091 50 -497.5657 70 -497.94711 50 -499.1315 60 -499.2916 60 -499.6799 50 -499.9256 70 -500.9382 50 -501.53629 60 -503.56491 80 -503.6134 100 -505.20291 70 -505.24829 50 -505.5051 70 -505.75201 60 -505.92029 70 -506.02551 50 -506.07129 60 -506.6828 80 -507.2486 60 -507.30191 60 -507.50659 50 -507.66959 70 -508.71939 60 -508.76031 90 -508.84439 50 -509.03409 50 -509.8934 50 -510.1217 50 -510.3768 80 -510.41809 60 -510.50729 60 -510.8074 60 -511.05469 50 -513.01062 60 -513.8717 80 -514.0116 60 -514.73187 50 -515.47449 60 -515.71912 70 -520.96722 70 -522.341 70 -522.59302 60 -522.87518 50 -523.34631 80 -526.33441 60 -526.47522 60 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002577; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -193.0493 190 -261.07599 860 -375.10669 260 -537.15991 1000 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002578; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -134.03661 60 -163.0386 60 -193.04939 260 -246.052 70 -261.07581 1000 -375.10709 90 -537.15637 60 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: LRHHPZILMPIMIY-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(OC)C(O)=C5 -RETENTIONTIME: -CCS: 251.7062497 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002579; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -59.0126 50 -84.0198 80 -97.0279 130 -108.0198 80 -109.0265 70 -111.0068 80 -124.0163 60 -133.02859 150 -134.036 1000 -135.0433 180 -136.01489 50 -137.0229 290 -145.0289 60 -149.0567 70 -160.0166 140 -161.02431 90 -162.03101 400 -163.0378 120 -175.0394 70 -178.0262 120 -193.0495 350 -200.0453 80 -202.06239 100 -217.04849 70 -218.0573 420 -228.04021 70 -233.08099 150 -243.06261 60 -246.05251 430 -261.0748 400 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002583; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -175.04021 100 -193.0502 120 -261.0759 250 -375.1077 90 -537.15997 1000 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.0365 130 -149.0602 110 -160.01579 100 -175.0394 650 -193.05 560 -261.07629 1000 -375.10721 180 -537.15948 500 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 537.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C25H30O13 -Ontology: -INCHIKEY: RMSKZOXJAHOIER-GGKKSNITSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 232.1582497 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -132.0208 130 -133.02901 140 -134.0367 460 -149.06081 130 -160.0161 610 -175.0396 1000 -193.0497 180 -261.0751 80 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -121.0284 580 -121.0345 90 -125.0604 50 -133.06419 80 -137.02139 120 -151.0407 120 -151.047 60 -161.0632 70 -163.0392 110 -163.0459 80 -169.04359 100 -181.04961 530 -189.05389 1000 -189.11211 50 -189.1772 60 -189.3623 60 -199.0575 100 -201.0584 70 -239.0676 70 -273.0715 180 -273.08081 70 -273.13599 60 -285.0687 110 -303.04819 50 -303.08499 120 -402.4021 60 -465.13501 70 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -44.9957 80 -77.0423 190 -89.0247 70 -93.0351 50 -97.0318 90 -109.0618 50 -113.0186 80 -121.0269 500 -121.0324 470 -125.0249 80 -133.0585 110 -135.03841 50 -137.0179 70 -137.0347 60 -151.03551 210 -161.05569 120 -161.06419 380 -163.03751 200 -165.24519 50 -181.04221 100 -189.04961 170 -189.0562 1000 -189.1022 80 -189.1223 100 -189.1711 70 -201.0535 60 -302.04559 100 -303.03561 60 -303.05811 60 -328.5831 60 -392.36029 60 - -NAME: [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] benzoate -PRECURSORMZ: 465.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O11 -Ontology: -INCHIKEY: GOHHRVCULPSXEU-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C=5C=CC=CC5 -RETENTIONTIME: -CCS: 211.2973692 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -43.0681 60 -55.0164 80 -59.0098 70 -69.034 60 -71.0168 110 -77.0388 640 -77.0445 150 -77.0934 60 -97.0316 50 -109.9645 50 -121.0237 170 -121.029 1000 -121.0671 60 -121.1003 70 -121.1252 70 -131.0451 100 -131.0529 110 -133.0303 60 -133.06281 430 -133.0694 200 -133.0793 60 -133.09219 70 -135.0412 90 -159.0461 70 -159.05209 60 -161.05659 430 -161.0672 80 -161.0959 100 -189.0486 120 -189.056 140 -208.07449 50 -260.7869 60 -299.8609 70 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)2[(3,4dihydroxy5{[3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy}oxan2yl)oxy]22hydroxy10{[(2S,3R,4S,5S)4hydroxy3,5bis({[(2S,3R,4S,5S,6R)3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy})oxan2yl]oxy}9(hydroxymethyl)4,5,9,13,20pentamethyl24oxahexacyclo[15.5.2.0,.0,.0,.0,]tetracosan20yl]methyl acetate -PRECURSORMZ: 1297.6071 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: -INCHIKEY: KSUJNIIGFXGLMO-IRNXDLHESA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1297.60486 1000 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)2[(3,4dihydroxy5{[3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy}oxan2yl)oxy]22hydroxy10{[(2S,3R,4S,5S)4hydroxy3,5bis({[(2S,3R,4S,5S,6R)3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy})oxan2yl]oxy}9(hydroxymethyl)4,5,9,13,20pentamethyl24oxahexacyclo[15.5.2.0,.0,.0,.0,]tetracosan20yl]methyl acetate -PRECURSORMZ: 1297.6071 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: -INCHIKEY: KSUJNIIGFXGLMO-IRNXDLHESA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -1237.58325 60 -1297.60486 1000 - -NAME: [(1S,2R,4S,5R,9R,10S,13R,17S,20R,22S)2[(3,4dihydroxy5{[3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy}oxan2yl)oxy]22hydroxy10{[(2S,3R,4S,5S)4hydroxy3,5bis({[(2S,3R,4S,5S,6R)3,4,5trihydroxy6(hydroxymethyl)oxan2yl]oxy})oxan2yl]oxy}9(hydroxymethyl)4,5,9,13,20pentamethyl24oxahexacyclo[15.5.2.0,.0,.0,.0,]tetracosan20yl]methyl acetate -PRECURSORMZ: 1297.6071 -PRECURSORTYPE: [M-H]- -FORMULA: C60H98O30 -Ontology: -INCHIKEY: KSUJNIIGFXGLMO-IRNXDLHESA-N -SMILES: O=C(OCC1(C)CC(O)C23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8O)C(O)C7OC9OC(CO)C(O)C(O)C9O)C(C)(CO)C6CCC5(C)C4(C)CC2OC%10OCC(OC%11OC(CO)C(O)C(O)C%11O)C(O)C%10O)C3C1)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -1105.53625 60 -1165.56384 110 -1237.58496 300 -1238.58655 60 -1297.60559 1000 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2823 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -417.13501 60 -459.15021 110 -627.22681 680 -628.229 50 -729.25317 50 -789.28009 1000 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2823 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -255.0851 50 -417.13919 170 -459.1488 290 -567.20587 110 -585.21948 60 -627.22638 1000 -729.25421 60 -789.28339 240 - -NAME: [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 789.2823 -PRECURSORTYPE: [M-H]- -FORMULA: C35H50O20 -Ontology: -INCHIKEY: YDHSGSSEZHFAJJ-YRJFMNGISA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(OC(=O)C4=COC(OC5OC(CO)C(O)C(O)C5O)C6C4CC(OC(=O)C)C6C)C3C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 45 -43.0175 120 -43.0199 220 -43.0219 60 -59.0137 490 -59.0174 270 -68.9981 120 -69.0016 130 -71.0126 60 -87.0073 450 -87.0138 210 -89.023 120 -101.0232 1000 -101.0563 70 -107.0483 330 -107.0579 60 -113.0235 120 -119.0341 110 -133.0602 100 -151.0753 280 -177.0569 90 -179.0526 60 -193.0825 100 -193.09351 70 -195.0654 810 -195.1331 60 -209.0788 680 -209.0912 80 -209.1366 70 -211.0936 260 -213.07091 70 -227.0923 60 -255.0862 790 -255.1438 50 -255.1628 60 -297.0994 310 -357.1167 200 -375.121 90 -405.1517 60 -417.13739 640 -441.13589 80 -459.14859 740 -459.21701 90 -567.19269 130 -627.20752 70 -627.23279 180 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.119 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002628; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -137.0609 130 -181.0502 1000 -319.11829 260 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.119 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002629; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -109.03 80 -109.0643 70 -119.0486 70 -121.0289 60 -137.06081 760 -181.05051 1000 - -NAME: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate -PRECURSORMZ: 319.119 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: DEJPAJWPCTUPPL-YPMHNXCESA-N -SMILES: O=C1OC(CC=C1)CC(OC(=O)CCC2=CC=C(O)C(O)=C2)C -RETENTIONTIME: -CCS: 190.2495478 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002630; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -107.049 110 -108.0182 60 -109.0296 920 -109.0604 330 -119.0487 450 -121.0291 1000 -122.0368 250 -135.04539 740 -137.05949 730 -181.0497 90 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2619 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002637; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -113.8934 240 -114.0521 400 -123.9379 50 -133.58771 80 -143.0282 210 -151.0797 90 -189.21111 190 -191.519 50 -216.5793 160 -231.49471 100 -236.1944 80 -249.58099 60 -252.1647 410 -259.02631 90 -322.63101 80 -342.49301 100 -345.24841 220 -347.1893 130 -351.91159 430 -359.26251 110 -365.12021 190 -371.26489 100 -379.2879 170 -380.056 170 -387.17831 190 -389.27231 80 -424.01971 60 -427.85791 100 -431.83911 50 -432.95001 240 -433.05099 60 -433.10959 330 -433.26682 1000 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2619 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002638; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -112.0924 110 -114.0535 1000 -119.517 140 -125.1816 50 -134.3075 50 -140.901 80 -150.7355 120 -151.076 330 -153.62379 70 -192.0683 280 -211.2979 70 -213.78529 170 -214.1328 130 -215.908 110 -235.1678 140 -251.16811 320 -255.1243 210 -273.96759 110 -274.42151 140 -301.7066 80 -325.03519 80 -327.94281 90 -339.89969 230 -343.1095 160 -345.2493 330 -346.67389 330 -350.2543 110 -350.91751 60 -357.49289 130 -358.47549 70 -359.2529 190 -361.8295 50 -362.32211 100 -363.5304 240 -367.19949 320 -387.164 220 -389.25861 90 -433.1033 210 -433.19559 80 -433.2695 230 - -NAME: [(2R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate -PRECURSORMZ: 433.2619 -PRECURSORTYPE: [M-H]- -FORMULA: C25H38O6 -Ontology: -INCHIKEY: OHRGHFXATDKGOV-MDKHPKFKSA-N -SMILES: O=C(OC1C=CC(=O)OC1C(C)CC(C)CC(=CC)C)C=CC(=CC(CO)CCO)C -RETENTIONTIME: -CCS: 218.6585351 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002639; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -104.5339 390 -112.9308 400 -113.3114 80 -114.0532 1000 -115.1195 100 -115.36 100 -121.0645 190 -123.6021 300 -126.6747 60 -128.9229 100 -144.74271 400 -150.6763 270 -151.6311 80 -155.6134 140 -159.20799 100 -167.18021 190 -168.0195 80 -170.2397 150 -173.0143 120 -179.4386 230 -186.31059 140 -191.6868 70 -193.7144 180 -197.11031 250 -215.2821 110 -223.09731 830 -235.024 240 -248.0031 210 -250.4137 100 -255.3299 150 -268.18311 210 -286.88251 60 -289.17599 400 -303.65979 150 -304.18799 140 -327.80109 80 -329.1926 90 -335.24481 660 -338.5256 120 -348.22229 260 -353.25061 120 -376.3306 190 -377.9707 130 -384.63431 230 -390.8905 60 -425.9238 170 -432.26901 180 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2827 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -887.28101 1000 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2827 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -725.2489 100 -887.28101 1000 - -NAME: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 887.2827 -PRECURSORTYPE: [M-H]- -FORMULA: C39H52O23 -Ontology: -INCHIKEY: NPVUMVVTBDKDDD-NTQQJVIQSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)COC5OCC(O)(CO)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 291.6075053 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.0243 100 -133.02811 50 -135.045 60 -161.0244 760 -179.0345 50 -593.20782 230 -725.24902 1000 -726.25409 70 -887.28113 930 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.23798 1000 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002647; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.02409 120 -593.20648 110 -755.23828 1000 - -NAME: [4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: UDHCHDJLZGYDDM-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OCC(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 268.9753212 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002648; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.0237 50 -113.0233 120 -133.02879 80 -135.0444 110 -161.02409 1000 -179.03349 70 -461.16531 150 -593.20618 360 -755.23712 270 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002652; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -785.24939 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002653; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0249 90 -623.21661 140 -785.24878 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: SDRRSTAVRUERNC-JASYHDAHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3OC4OC(CO)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 285.3150537 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002654; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.0238 50 -113.0244 180 -133.0296 90 -135.0451 130 -161.0249 1000 -179.0379 100 -461.16531 230 -623.21741 620 -785.24792 350 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2983 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -779.25861 60 -925.29669 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2983 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -145.0298 80 -779.25983 170 -925.29657 1000 - -NAME: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 925.2983 -PRECURSORTYPE: [M-H]- -FORMULA: C42H54O23 -Ontology: Oligosaccharides -INCHIKEY: RTQZACYXEASSEF-FTOGDFEBSA-N -SMILES: O=C(OC1C(OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC=C(O)C=C3)CO)C(O)C1OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)CO)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -117.0341 70 -145.0291 1000 -163.0406 160 -453.1575 60 -633.22168 270 -779.25922 760 -780.26422 50 -925.29608 290 - -NAME: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 585.1978 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O12 -Ontology: -INCHIKEY: OWWJIYCJJLVSON-DQLSKFBESA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2OC(=O)C=CC=3C=CC=CC3)C(O)C(O)C1O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002661; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -103.0493 90 -147.0443 1000 -147.07899 60 -148.04739 60 -322.47189 50 -359.9068 50 -436.797 50 -490.7919 50 -495.80109 60 -503.20111 50 -515.10522 50 -516.99939 50 -526.36511 50 -540.46661 60 -562.89709 50 -577.00177 50 -577.56958 50 -585.16467 80 -585.1925 250 -585.22968 80 - -NAME: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 585.1978 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O12 -Ontology: -INCHIKEY: OWWJIYCJJLVSON-DQLSKFBESA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2OC(=O)C=CC=3C=CC=CC3)C(O)C(O)C1O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002662; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -103.0542 70 -103.0595 50 -147.03751 80 -147.0443 1000 -147.10609 50 - -NAME: [(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]methoxy]oxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 585.1978 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O12 -Ontology: -INCHIKEY: OWWJIYCJJLVSON-DQLSKFBESA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2OC(=O)C=CC=3C=CC=CC3)C(O)C(O)C1O)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002663; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7015 -25.3119 60 -25.3546 60 -25.3751 50 -25.569 60 -25.6096 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-582.17493 60 -582.2276 90 -582.31342 50 -582.4303 70 -582.5144 50 -582.68622 80 -582.73541 70 -582.79578 60 -582.84338 50 -582.8811 70 -583.00983 70 -583.09528 60 -583.17981 80 -583.36041 50 -583.49951 50 -583.54901 70 -583.6308 80 -583.79199 90 -583.89478 100 -583.95801 120 -584.02222 60 -584.09448 50 -584.13489 80 -584.21649 60 -584.25031 70 -584.32111 120 -584.37238 60 -584.53137 60 -584.57977 60 -584.6286 90 -584.68958 90 -584.84772 60 -585.05988 120 -585.1933 60 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002667; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -769.25409 1000 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002668; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0244 160 -607.22241 120 -769.25342 1000 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: IGQSSJMCEJLHAO-VSMQRMHTSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OC(C)C(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 251.1211811 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002669; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -113.0241 60 -133.02921 70 -135.0451 60 -161.02409 1000 -461.1647 230 -607.22247 350 -769.25232 170 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002673; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.0157 70 -623.19061 1000 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.01511 270 -461.15659 140 -623.19043 1000 - -NAME: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 623.1981 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O15 -Ontology: -INCHIKEY: FNMHEHXNBNCPCI-KAUJWNRDSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C(O)=C2)C(O)C(OC3OC(C)C(O)C(O)C3O)C1O)C=CC4=CC=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 234.3144435 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002675; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -113.0155 190 -133.0204 90 -135.03641 120 -161.0153 1000 -179.0251 60 -461.1572 120 -623.1889 60 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3583 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002685; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -102.9602 90 -132.0249 50 -168.09979 50 -191.1068 100 -243.20599 200 -331.1171 80 -334.00351 100 -366.14041 170 -378.11929 60 -395.1524 70 -469.93341 90 -507.28931 140 -604.341 80 -663.37482 1000 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3583 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002686; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -114.0459 90 -160.8476 150 -162.8456 50 -205.5773 180 -243.18941 290 -265.09409 160 -285.20309 100 -297.14951 90 -313.23169 300 -325.56821 70 -369.07629 80 -475.14499 190 -487.267 200 -507.22089 160 -604.26849 120 -663.36749 1000 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 663.3583 -PRECURSORTYPE: [M-H]- -FORMULA: C32H56O14 -Ontology: -INCHIKEY: ORXMVTNKIKCWMQ-JBAQQFLCSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002687; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -112.2494 1000 -115.0737 380 -130.0076 70 -155.00571 100 -161.0546 370 -162.8416 170 -199.1562 60 -203.2262 100 -223.2028 150 -223.2733 100 -234.12 250 -239.16521 280 -243.1873 420 -259.1756 90 -260.55161 130 -267.19711 300 -281.12619 100 -285.2088 820 -286.7739 120 -290.9176 290 -299.1377 100 -386.2056 200 -393.95731 150 -421.11551 230 -507.20511 200 -514.30438 420 -524.2879 70 -524.82251 70 -551.2934 380 -555.14893 520 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3912 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002694; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -125.67 60 -243.1927 70 -467.1962 50 -664.03162 60 -691.3913 1000 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3912 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002695; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -115.8263 60 -170.40131 80 -243.6926 70 -245.3795 90 -251.18919 110 -267.1456 100 -283.08481 100 -285.1897 190 -327.16339 70 -438.20581 60 -617.92938 70 -631.37323 60 -632.10022 190 -691.39099 1000 - -NAME: [(2R,3R,4S,5S,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-4-yl] 14-hydroxytetradecanoate -PRECURSORMZ: 691.3912 -PRECURSORTYPE: [M-H]- -FORMULA: C34H60O14 -Ontology: -INCHIKEY: QYCCCSUFDHWKRW-KSHKLCIXSA-N -SMILES: O=C(OCC1OC(OCC(O)C(O)CO)C(OC(=O)CCCCC)C(OC(=O)CCCCCCCCCCCCCO)C1OC(=O)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -109.5415 60 -112.937 100 -113.3155 60 -115.075 890 -123.7073 80 -132.2451 300 -145.23151 140 -174.10451 70 -209.3927 80 -210.0845 160 -219.9872 110 -223.20821 450 -224.2213 180 -226.22079 620 -228.9857 50 -231.52541 200 -238.91991 60 -241.2023 520 -243.1963 440 -257.0224 90 -267.19312 1000 -267.34021 100 -267.54761 150 -272.84491 170 -283.0943 460 -284.92291 90 -285.20129 720 -285.85849 170 -286.20071 510 -298.6752 90 -313.2305 90 -315.26361 180 -321.29559 500 -334.23291 100 -352.20801 60 -352.5426 90 -357.3179 140 -366.51059 60 -406.17691 90 -434.10739 180 -480.82111 190 -529.22388 60 -534.25403 250 -542.55609 100 -548.46362 380 -552.70819 60 -554.76392 150 -576.31097 140 -593.32422 220 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.5314 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1209.5238 1000 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.5314 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002701; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -1061.46667 60 -1209.54053 1000 - -NAME: [(2R,3R,4S,6S)-6-[(2R,3S,4R)-6-[(2R,3R,4R,6S)-6-[[(2S,3S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-5-acetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-5-methoxy-6-methyloxan-2-yl]oxy-3-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-8,9-dihydroxy-7-methyl-1-oxo-3,4-dihydro-2H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 2-methylpropanoate -PRECURSORMZ: 1209.5314 -PRECURSORTYPE: [M-H]- -FORMULA: C59H86O26 -Ontology: -INCHIKEY: ARRRKSYGKYIGBH-KABRLWMDSA-N -SMILES: O=C(OC1C(O)CC(OC1C)OC2CC(OC=3C=C4C=C5C(C(=O)C(OC6OC(C)C(O)C(OC7OC(C)C(O)C(OC8OC(C)C(OC(=O)C(C)C)C(O)(C)C8)C7)C6)C(C5)C(OC)C(=O)C(O)C(O)C)=C(O)C4=C(O)C3C)OC(C)C2OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002702; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -1061.46021 1000 -1165.51025 70 -1209.52844 590 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002703; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.05051 200 -547.1665 90 -753.22278 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002704; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -190.0265 140 -205.0508 1000 -223.0605 120 -367.1033 60 -529.15253 130 -547.16553 350 -753.22211 930 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 753.2248 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O19 -Ontology: -INCHIKEY: FHIJMQWMMZEFBL-OPSYHMPNSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2OC(=O)C=CC3=CC(OC)=C(O)C(OC)=C3)CO)C(O)C(O)C1O)C=CC4=CC(OC)=C(O)C(OC)=C4 -RETENTIONTIME: -CCS: 300.2949582 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002705; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -164.0479 60 -175.0029 70 -190.0273 410 -205.0509 1000 -223.0609 200 -265.07089 60 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002712; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -161.0237 90 -179.034 70 -251.05499 80 -281.0654 150 -341.08661 100 -465.138 100 -483.14911 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002713; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -133.0291 70 -135.04469 130 -161.02409 930 -177.05589 70 -179.03439 590 -221.0448 350 -251.0555 540 -281.06589 1000 -341.08679 320 -465.13849 160 -483.1492 790 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 483.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C22H28O12 -Ontology: -INCHIKEY: YNPOIPFNQJKGQJ-SALKWGHLSA-N -SMILES: O=C(OCC1OC(OCC(C)C2(O)COC(=O)C2)C(O)C(O)C1O)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.014 120 -133.0289 260 -135.0443 260 -161.024 1000 -177.0555 100 -179.03439 250 -221.0442 110 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -172.039 120 -190.0504 90 -472.1604 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -128.0493 60 -144.0435 130 -146.06129 90 -172.03999 1000 -190.05119 860 -472.16089 400 - -NAME: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methyl 2-(2-oxo-1,3-dihydroindol-3-yl)acetate -PRECURSORMZ: 472.1612 -PRECURSORTYPE: [M-H]- -FORMULA: C24H27NO9 -Ontology: -INCHIKEY: YOTVUKXKJYRTAR-NAJYVHOLSA-N -SMILES: O=C(OCC1OC(OCCC2=CC=C(O)C=C2)C(O)C(O)C1O)CC3C(O)=NC=4C=CC=CC43 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -116.049 260 -119.049 90 -128.0497 510 -144.0444 1000 -146.05991 870 -172.03979 500 -190.0484 200 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.2193 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -145.0287 90 -615.16888 70 -633.17938 100 -779.21661 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.2193 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.0284 500 -163.0385 120 -469.13269 200 -615.16888 300 -633.1792 360 -779.21619 1000 - -NAME: [(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 779.2193 -PRECURSORTYPE: [M-H]- -FORMULA: C39H40O17 -Ontology: -INCHIKEY: SMVZSPTUXANNGQ-OHRRTPEXSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C2O)CO)C(OC(=O)C=CC4=CC=C(O)C=C4)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002729; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -117.0333 90 -119.0489 90 -145.02859 1000 -163.03909 240 -469.1326 190 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -205.0504 120 -223.0611 140 -265.0704 60 -547.16541 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -87.0093 60 -164.04691 150 -179.0687 60 -190.0271 120 -205.05009 890 -223.0603 1000 -265.07089 360 -295.08029 110 -325.09161 200 -367.1022 120 -385.1127 60 -547.16443 960 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 547.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C23H32O15 -Ontology: -INCHIKEY: DJBWDHVUJCXYBH-IBVGEFGBSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(O)C2O)CO)C(O)C(O)C1O)C=CC3=CC(OC)=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 253.6870035 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002735; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -59.0144 200 -71.0132 140 -89.0243 160 -101.0231 70 -121.0286 50 -149.0237 300 -164.047 580 -175.0031 170 -179.0708 80 -190.0267 980 -205.0498 1000 -206.0564 80 -208.03709 70 -221.08051 100 -223.0602 430 -265.0704 150 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -147.0443 1000 -305.086 200 -453.13901 660 -513.16083 140 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0135 200 -103.0544 100 -147.0451 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-4-acetyloxy-3-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate -PRECURSORMZ: 513.1614 -PRECURSORTYPE: [M-H]- -FORMULA: C23H30O13 -Ontology: -INCHIKEY: JNKDXWGGWNLKOD-BLFJEXFJSA-N -SMILES: O=C(OCC1OC(OC2(OC(CO)C(OC(=O)C)C2O)CO)C(O)C(O)C1O)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0132 300 -59.0163 160 -103.0548 750 -147.04379 1000 -161.0553 80 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2599 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -207.0665 150 -249.075 130 -295.13721 1000 -665.2699 80 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2599 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -189.0919 170 -207.0665 280 -221.0847 150 -249.07491 280 -295.1347 1000 - -NAME: [(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate -PRECURSORMZ: 665.2599 -PRECURSORTYPE: [M-H]- -FORMULA: C36H42O12 -Ontology: -INCHIKEY: FRZOQPPWSKEZAA-QBZXRRNTSA-N -SMILES: O=C(OCC1OC(OC(CC(=O)CCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C=CC4=CC=C(OC)C(OC)=C4 -RETENTIONTIME: -CCS: 286.7340139 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -103.0541 80 -189.0925 1000 -206.05811 90 -207.0665 250 -221.0829 310 -234.04691 80 -396.4303 50 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.188 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -593.14862 120 -739.18579 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.188 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03171 180 -285.0394 70 -593.14862 430 -739.18549 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 739.188 -PRECURSORTYPE: [M-H]- -FORMULA: C36H36O17 -Ontology: -INCHIKEY: KAJMZANRKFVVKV-RGXKZFLBSA-N -SMILES: O=C(OCC1OC(OC2C(O)C(O)C(OC2OC=3C(=O)C=4C(O)=CC(O)=CC4OC3C=5C=CC(O)=CC5)C)C(O)C(O)C1O)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 265.1640702 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03371 60 -255.0296 150 -284.0318 1000 -285.03922 290 -593.14899 380 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002769; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.06079 100 -579.1496 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002770; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.00529 50 -271.06271 1000 -433.11911 150 -579.15289 540 - -NAME: [(2R,3S,4S,5R,6S)-6-[2,3-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 579.1503 -PRECURSORTYPE: [M-H]- -FORMULA: C30H28O12 -Ontology: -INCHIKEY: MXLIDYXKRCYRPL-SVQBVAIGSA-N -SMILES: O=C(OCC1OC(OC2=CC=C(C(=O)C=CC3=CC=C(O)C=C3)C(O)=C2O)C(O)C(O)C1O)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 265.8787127 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.0492 340 -145.0294 60 -151.0032 1000 -271.06229 690 - -NAME: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 587.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C28H28O14 -Ontology: -INCHIKEY: YPFUHFNAEWURDN-ZKPBLSLZSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002775; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -587.1424 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 587.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C28H28O14 -Ontology: -INCHIKEY: YPFUHFNAEWURDN-ZKPBLSLZSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002776; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -273.07779 90 -313.05771 60 -587.14502 1000 - -NAME: [(2R,3S,4S,5R,6S)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate -PRECURSORMZ: 587.1394 -PRECURSORTYPE: [M-H]- -FORMULA: C28H28O14 -Ontology: -INCHIKEY: YPFUHFNAEWURDN-ZKPBLSLZSA-N -SMILES: O=C(OCC1OC(OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)C(O)C(O)C1O)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -123.0451 130 -124.0144 50 -125.0246 330 -151.00281 80 -167.0352 1000 -169.0143 530 -191.0368 100 -211.02609 140 -241.0363 50 -273.0791 960 -297.07169 70 -313.0574 540 -439.09021 120 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -103.0548 70 -147.04469 1000 -323.09641 110 -471.14941 110 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -103.0545 230 -147.04469 1000 - -NAME: [(2R,3S,4S,5S)-4-hydroxy-2,5-bis(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 471.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O12 -Ontology: -INCHIKEY: AKARZXADDNXORH-WQVLWSBKSA-N -SMILES: O=C(OC1C(O)C(OC2OC(CO)C(O)C(O)C2O)(OC1CO)CO)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -103.0552 1000 -147.0442 590 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -245.08141 70 -289.07169 780 -441.08209 1000 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0241 60 -137.024 70 -205.0506 60 -245.0816 200 -289.07181 1000 -441.08139 80 - -NAME: [(2S,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: WKIHBIBUCQPPBY-NQIIRXRSSA-N -SMILES: O=C(OC1=CC(O)=C2C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)=C1)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 215.4664546 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002789; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -57.0354 150 -81.0349 180 -83.0127 60 -83.0182 60 -95.0501 90 -97.0303 240 -109.029 1000 -121.0313 230 -123.0081 230 -123.0442 720 -125.0248 710 -135.04559 80 -137.0247 700 -138.0305 90 -139.0385 90 -145.0273 70 -146.0383 70 -149.02451 270 -150.0291 50 -151.03999 450 -159.04491 100 -160.0497 80 -161.0582 230 -162.03191 70 -163.0383 90 -164.01131 170 -165.01759 220 -167.0363 80 -173.0623 70 -175.0443 60 -175.0748 150 -179.0341 180 -187.0386 270 -188.0489 190 -199.07491 60 -202.0623 130 -203.07111 640 -205.0499 350 -221.0789 180 -227.0717 100 -245.08 370 -247.0592 70 -289.0694 200 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.03461 550 -599.10193 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.03461 1000 -599.10181 330 - -NAME: [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: KTTNFIOZYNBKEY-YIOJSCHVSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 231.4723876 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002798; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -121.0305 70 -151.0038 460 -169.0132 60 -178.99879 270 -255.0282 60 -273.0386 60 -300.0267 100 -301.0347 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002802; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -145.0295 60 -653.20697 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002803; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -145.02991 310 -163.0399 160 -377.12271 190 -653.2063 1000 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 653.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O16 -Ontology: -INCHIKEY: XIPQZLUSSJDAIC-UYESFEPRSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC6=CC=C(O)C=C6 -RETENTIONTIME: -CCS: 256.7910668 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.0335 100 -119.0495 130 -145.02901 1000 -163.0394 170 -291.0867 70 -377.12299 130 - -NAME: [(2S,3R,4R,5R,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 637.2138 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O15 -Ontology: -INCHIKEY: RLGYLKXDNQBDCU-HUSRUCGJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: 243.5948423 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002808; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5373 -25.5406 50 -25.5758 50 -25.6852 50 -25.7291 80 -25.9143 60 -25.918 60 -26.4285 50 -26.983 50 -27.1142 60 -27.4163 70 -27.6447 70 -27.9529 60 -28.0744 60 -28.1017 60 -28.1199 50 -28.1869 60 -28.2575 70 -28.581 60 -29.5385 60 -29.5957 50 -29.6357 60 -30.5603 60 -31.6466 50 -31.873 60 -31.9082 50 -32.2463 60 -32.263 50 -32.2898 50 -33.4782 50 -33.5514 60 -33.6209 50 -33.7252 60 -34.2042 50 -34.3504 50 -34.5896 50 -34.9201 60 -35.0349 60 -35.0468 50 -35.6824 50 -35.9097 50 -35.9685 70 -36.0265 60 -38.0218 50 -38.2441 60 -38.3189 50 -38.4753 50 -39.9971 50 -40.1961 50 -40.6647 60 -40.6932 50 -40.8689 50 -41.0779 60 -41.252 60 -41.516 50 -41.7354 50 -41.7573 60 -41.7902 60 -41.9811 50 -42.3142 70 -42.6692 70 -42.7016 50 -43.1995 50 -43.4568 60 -43.6441 60 -43.8802 50 -43.9844 50 -44.0926 60 -44.1085 50 -44.6585 60 -44.8338 50 -44.8495 50 -44.9447 60 -45.3237 70 -45.76 60 -45.7994 50 -45.8158 90 -46.0479 50 -46.3211 50 -46.8398 50 -46.9385 50 -47.53 60 -48.0415 80 -48.3006 60 -48.4233 50 -48.5119 60 -48.6761 50 -48.8147 60 -48.9036 60 -49.1999 50 -49.3536 50 -49.491 50 -49.9979 60 -50.0127 50 -50.1738 50 -50.3523 60 -50.5423 50 -50.5616 60 -50.7483 60 -50.7585 60 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[(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002813; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.03479 240 -599.10217 1000 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002814; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.00281 50 -169.0143 70 -297.06 70 -301.03479 1000 -599.10242 800 - -NAME: [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 599.1042 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O15 -Ontology: -INCHIKEY: JFLAOPHOUGDFGC-ILADGKKJSA-N -SMILES: O=C(OC1C(O)C(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)OC(C)C1O)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -121.029 60 -124.0159 100 -125.0239 60 -151.0034 380 -169.01379 230 -178.9986 240 -255.02879 60 -273.03909 50 -300.02661 120 -301.0347 1000 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.2036 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002819; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -669.20251 1000 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.2036 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002820; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -161.0251 90 -163.04041 70 -179.0352 60 -669.20239 1000 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 669.2036 -PRECURSORTYPE: [M-H]- -FORMULA: C30H38O17 -Ontology: -INCHIKEY: MFIJTASICGGFJA-LAJFDIHTSA-N -SMILES: O=C(OC1C(O)C(OC(C)C1O)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 257.9063131 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002821; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -133.0295 100 -135.0455 350 -161.0246 1000 -163.0399 160 -179.0352 430 -325.09329 50 -393.11951 70 -669.20282 190 - -NAME: [(2S,3R,4R,5S,6S)-2-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-6-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: -INCHIKEY: VJFDKEUBFXWWLI-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(C)C(OC(=O)C)C1OC(=O)C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3097 -26.3577 50 -26.6244 60 -27.0035 50 -27.2 50 -28.3512 90 -29.2184 50 -29.5703 50 -30.96 50 -31.0658 50 -31.3958 80 -31.954 60 -32.4976 50 -33.0158 50 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60 -710.51862 110 -710.62201 60 -711.26349 80 -711.77728 80 -712.03198 60 -712.29547 90 -712.35028 100 -712.54761 50 -712.8418 80 -713.02307 60 -713.08533 70 -713.35522 60 -713.4021 140 -713.49341 90 -713.88751 60 -714.03979 50 -714.11731 60 -714.16461 50 -714.20862 70 -714.82147 60 -715.23181 60 -715.71368 90 -716.01019 50 -716.27063 60 -716.41132 50 -716.61621 110 -716.82611 50 -716.86481 60 -717.12622 50 -717.17419 60 -717.22888 50 -717.33588 90 -717.41931 60 -717.77692 90 -717.96527 60 -718.18781 110 -718.2334 50 -718.4469 70 -718.96143 80 -719.05591 70 -719.28021 60 -719.7312 100 -720.08038 110 -720.60699 120 -721.2605 70 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0992 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -301.03491 1000 -313.05621 70 -615.09692 870 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0992 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -301.03491 1000 -313.05579 50 -615.0957 70 - -NAME: [(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 615.0992 -PRECURSORTYPE: [M-H]- -FORMULA: C28H24O16 -Ontology: -INCHIKEY: PXGWEUQZDRUMRE-UNZYZCBSSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)CO)C5=CC(O)=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 238.6232512 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0137 50 -121.0291 80 -151.0036 500 -178.99831 310 -301.03491 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 943.2724 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O25 -Ontology: -INCHIKEY: QTJRRBYZPWQMKO-FBTMAVONSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C(O)C(O)C(OC2OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4OC3C=6C=CC(O)=CC6)COC7OC(C)C(O)C(O)C7O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002844; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -943.26923 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 943.2724 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O25 -Ontology: -INCHIKEY: QTJRRBYZPWQMKO-FBTMAVONSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C(O)C(O)C(OC2OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4OC3C=6C=CC(O)=CC6)COC7OC(C)C(O)C(O)C7O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002845; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -943.27301 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate -PRECURSORMZ: 943.2724 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O25 -Ontology: -INCHIKEY: QTJRRBYZPWQMKO-FBTMAVONSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C(O)C(O)C(OC2OC=3C(=O)C4=C(O)C=C(OC5OC(CO)C(O)C(O)C5O)C=C4OC3C=6C=CC(O)=CC6)COC7OC(C)C(O)C(O)C7O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -284.03369 190 -285.04111 220 -901.26312 90 -943.2757 1000 - -NAME: [(2S,3R,4S,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 667.2244 -PRECURSORTYPE: [M-H]- -FORMULA: C31H40O16 -Ontology: -INCHIKEY: RTCISXKUWWQSRF-FKGKEHBJSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C)OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C=CC6=CC=C(OC)C=C6 -RETENTIONTIME: -CCS: 246.458589 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8334 -25.0239 90 -25.1129 140 -25.1732 90 -25.2424 110 -25.2874 90 -25.4788 100 -25.644 110 -25.6996 90 -25.8181 90 -25.8567 120 -25.8777 120 -26.2222 90 -26.5553 110 -26.5604 110 -26.5662 150 -26.7359 100 -26.7765 130 -26.9375 110 -27.0156 90 -27.5325 90 -27.6233 100 -27.8107 120 -28.2652 140 -28.405 130 -28.47 90 -28.5101 90 -28.6969 90 -28.7222 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-657.32068 50 -657.51282 60 -657.61102 70 -657.7486 100 -657.9837 60 -658.06818 60 -658.26392 60 -658.32928 90 -658.52551 60 -658.63287 60 -658.69202 50 -658.89978 70 -659.2359 50 -659.29901 90 -659.35718 50 -660.15961 50 -660.27112 90 -660.39099 50 -661.14362 70 -661.31732 80 -661.4032 70 -661.5423 80 -661.98761 70 -662.09589 60 -662.48547 50 -662.52679 50 -662.6427 80 -662.83008 110 -663.08783 50 -663.28699 70 -663.38593 110 -663.7074 90 -663.7793 50 -663.8858 100 -663.9491 60 -664.31 80 -664.46472 90 -664.60138 70 -664.70892 50 -664.76672 60 -664.95673 120 -665.20038 50 -665.26202 50 -665.4964 90 -665.86658 60 -665.96021 90 -666.06763 70 -666.1344 60 -666.62158 120 -666.72931 50 -666.89941 70 -667.00061 80 -667.13678 110 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6125 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: Triterpene saponins -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002853; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1355.61047 1000 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6125 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002854; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1355.61072 1000 - -NAME: [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aR,5R,6aS,6bR,8R,9R,10R,11S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,8,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1355.6125 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O32 -Ontology: -INCHIKEY: ILPITJPUOQEFBC-OGCYOUFGSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(O)C2O)C56CCC(C)(C)CC6C7=CCC8C9(C)CC(O)C(OC%10OC(CO)C(OC%11OCC(O)(CO)C%11O)C(O)C%10O)C(C)(CO)C9C(O)CC8(C)C7(C)CC5O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.1524 70 -601.19672 110 -1355.61133 1000 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3957 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 245.1534991 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 338 -37.9754 70 -45.0673 50 -88.8923 60 -104.9529 70 -121.93 50 -126.4 50 -130.3532 60 -132.55721 60 -140.7204 50 -142.644 50 -143.675 60 -154.64191 60 -155.9256 50 -157.8073 60 -162.8309 50 -168.4213 70 -178.50591 50 -180.2803 60 -184.6123 50 -186.2865 50 -198.634 50 -204.2627 50 -209.5036 50 -212.19839 60 -219.138 60 -221.56039 60 -224.7296 60 -225.4062 60 -225.87801 60 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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3957 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: -INCHIKEY: MLKQAGPAYHTNQQ-UJKXLRNUSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)C(O)(C)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 245.1534991 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002858; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 253 -26.3519 70 -46.8681 60 -47.3318 50 -47.5357 50 -69.4317 60 -71.0437 60 -76.0117 110 -76.8218 50 -77.9228 50 -92.0454 50 -97.094 50 -99.612 50 -100.1264 50 -107.5145 50 -120.8048 50 -120.8143 70 -140.603 50 -142.2495 60 -147.25369 60 -151.2751 50 -151.7946 60 -158.9689 80 -159.8275 50 -161.20419 60 -163.3439 60 -167.07671 50 -167.22569 60 -173.00031 60 -187.9865 60 -188.1765 50 -193.6196 60 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(1S,4aR,6aS,6bR,10R,11R,12aR)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 649.3957 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O10 -Ontology: -INCHIKEY: CUOZRGBQTOSWAY-IFBFNMMESA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(C)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 251.0234991 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002861; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3080 -25.4453 50 -25.9113 70 -26.4866 100 -26.7776 50 -27.3092 50 -27.381 70 -27.7284 50 -28.0078 50 -28.1356 50 -28.1846 50 -28.4078 60 -29.8207 50 -30.065 60 -31.0954 70 -32.1694 60 -32.2312 70 -32.2564 110 -32.3967 60 -32.5706 70 -32.8915 50 -32.9362 50 -33.7054 50 -33.7348 50 -33.8018 50 -34.0654 60 -34.2296 60 -34.2906 70 -34.3175 60 -34.3563 70 -34.7544 120 -35.4098 50 -35.8034 80 -36.3609 120 -36.5453 50 -36.7686 70 -36.8926 50 -37.3111 70 -37.3259 50 -37.59 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-679.23279 120 -679.28912 100 -679.37762 90 -679.48669 90 -679.54089 60 -679.62219 70 -679.68689 60 -679.78387 60 -679.83569 110 -679.97223 100 -680.11078 60 -680.1825 100 -680.31622 70 -680.36328 130 -680.4187 150 -680.48712 60 -680.5318 70 -680.56293 90 -680.70209 90 -680.8526 90 -680.93817 50 -681.05402 80 -681.1698 110 -681.20941 60 -681.25232 80 -681.30151 50 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.3906 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: Triterpenoids -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002874; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -300.83929 50 -456.55881 50 -503.3338 1000 -503.3873 70 -503.436 120 -503.46881 80 -503.59979 50 -504.35849 80 -585.50873 70 -601.758 50 -665.38721 340 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.3906 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002875; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -503.33539 1000 -503.39899 50 -503.43271 50 -503.4693 50 -504.3251 60 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.3906 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: -INCHIKEY: CMZFNIMQBCBHEX-KXLFRROQSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002876; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1398 -26.388 50 -28.0199 50 -30.2605 50 -30.5737 60 -34.9746 50 -37.0462 50 -40.6882 60 -40.7032 80 -41.1079 50 -42.5133 60 -44.762 50 -46.325 50 -49.6041 50 -55.3443 80 -55.3849 50 -56.0941 50 -61.7204 60 -62.8778 60 -63.1216 60 -65.1229 50 -66.7381 50 -67.5919 70 -68.1798 50 -68.198 50 -71.0117 70 -71.0571 90 -73.6757 50 -79.3919 80 -79.9236 50 -81.9447 60 -82.8697 50 -85.6217 50 -86.5283 50 -88.0468 60 -89.6608 60 -89.6872 50 -90.7856 50 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[M-H]- -FORMULA: C36H58O11 -Ontology: -INCHIKEY: CMZFNIMQBCBHEX-TXYDQLOPSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 268.0636117 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002881; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -419.0101 50 -441.3273 60 -503.336 1000 -503.3877 70 -503.42279 80 -503.46979 80 -503.6084 80 -593.1507 50 -615.97119 60 -641.1806 50 -641.61389 80 -647.92023 50 -665.36737 70 - -NAME: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aS,6bR,9S,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 665.3906 -PRECURSORTYPE: [M-H]- -FORMULA: C36H58O11 -Ontology: -INCHIKEY: CMZFNIMQBCBHEX-TXYDQLOPSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)C(O)C3C4=CCC5C6(C)CC(O)C(O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: 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[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: -INCHIKEY: HEZIERXQNQUEDU-HOVFXXKWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3342 -25.1597 90 -25.2779 60 -25.3817 120 -25.4164 70 -25.4873 60 -25.6171 60 -25.979 50 -25.989 90 -26.0425 60 -26.213 70 -26.2586 150 -26.3909 130 -26.481 130 -26.5323 80 -26.6564 60 -26.695 70 -26.7539 60 -26.8082 110 -26.9504 90 -27.1203 70 -27.2569 60 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(4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 941.5115 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O18 -Ontology: -INCHIKEY: HEZIERXQNQUEDU-HOVFXXKWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C23CCC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2286 -25.0154 80 -25.0874 90 -25.1524 140 -25.2334 140 -25.3044 80 -25.3638 110 -25.4328 180 -25.4676 120 -25.5947 290 -25.6459 170 -25.8364 230 -25.8939 130 -26.1066 140 -26.2286 190 -26.5139 170 -26.541 80 -26.6527 140 -26.7098 110 -26.7274 160 -26.7442 140 -26.781 100 -26.7941 160 -26.844 80 -26.9792 90 -27.0145 190 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-937.28741 120 -938.07483 130 -938.86328 150 -939.53082 110 -940.24768 270 -940.64313 130 -940.95782 260 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7385 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1615.73975 1000 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7385 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1615.73267 1000 - -NAME: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl] (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1615.7385 -PRECURSORTYPE: [M-H]- -FORMULA: C74H120O38 -Ontology: -INCHIKEY: YFPIJADURJHEIX-IQSWHJRHSA-N -SMILES: O=C(OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CCC(OC%11OC(COC%12OCC(O)C(O)C%12OC%13OCC(O)C(O)C%13O)C(O)C(O)C%11O)C(C)(C)C%10CCC9(C)C8(C)CC6O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -469.1553 130 -897.47803 70 -1615.73999 1000 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5065 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002901; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -469.151 230 -469.17459 50 -487.34329 70 -805.98578 490 -806.1593 60 -806.98279 260 -807.021 60 -807.98169 60 -956.97339 400 -957.08319 60 -957.50629 1000 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5065 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002902; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -101.0255 50 -161.0417 100 -161.05009 70 -469.15411 560 -469.22919 60 -487.3364 230 -805.9837 1000 -806.0686 50 -806.11658 70 -806.98511 730 -807.06451 80 -807.1283 80 -807.24738 60 -807.97357 80 -956.9599 160 -957.5025 840 - -NAME: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1S,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate -PRECURSORMZ: 957.5065 -PRECURSORTYPE: [M-H]- -FORMULA: C48H78O19 -Ontology: -INCHIKEY: WYQVAPGDARQUBT-ZKFJACKJSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O)C45CCC(C)C(C)C5C6=CCC7C8(C)CC(O)C(O)C(C)(CO)C8CCC7(C)C6(C)CC4 -RETENTIONTIME: -CCS: 270.070555 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002903; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -101.0214 160 -101.027 100 -161.05029 100 -163.0674 60 -205.069 50 -247.0809 60 -323.10629 60 -367.12231 60 -469.15051 230 -487.33789 1000 -487.40131 110 -487.5004 60 -488.32999 70 -543.95941 110 -785.97119 160 -786.96863 100 -805.97937 800 -806.05823 100 -806.12451 90 -806.98468 670 -807.06592 110 -807.1178 60 -807.21753 50 -957.53308 50 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -175.0403 470 -193.05051 90 -517.15509 1000 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -89.0245 60 -160.0164 130 -175.0401 1000 -193.0507 140 -341.10681 60 -517.15601 200 - -NAME: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 517.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C22H30O14 -Ontology: -INCHIKEY: ZPEADZHVGOCGKH-YQTDNFGYSA-N -SMILES: O=C(OC1C(O)C(OC1(OC2OC(CO)C(O)C(O)C2O)CO)CO)C=CC3=CC=C(O)C(OC)=C3 -RETENTIONTIME: -CCS: 216.4343468 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0147 260 -71.0155 100 -89.0249 150 -101.0251 50 -113.024 50 -132.02139 160 -134.03751 100 -160.0168 1000 -175.04021 850 - -NAME: [(2S,3S,4R,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: -INCHIKEY: JYVLOGILHBWLAE-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 883 -25.4716 80 -38.3196 50 -38.9118 70 -41.02 60 -45.2394 70 -47.5944 60 -50.5666 60 -50.9384 50 -50.9943 60 -51.3955 60 -54.9651 50 -55.354 50 -59.0131 100 -60.2069 50 -67.0417 50 -70.0053 60 -72.2206 50 -72.5609 50 -74.6091 50 -78.9598 50 -83.6457 70 -83.9405 60 -89.0194 70 -89.2672 70 -89.4412 50 -92.9428 60 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60 -203.6347 60 -205.0578 60 -205.99561 60 -208.6671 60 -210.15311 60 -210.3624 50 -215.2383 70 -216.3775 70 -216.5258 70 -217.37399 50 -217.7614 60 -218.2794 60 -218.7816 50 -220.5407 70 -221.5338 60 -221.7756 60 -222.7652 60 -222.91209 50 -223.0847 80 -223.58411 50 -223.7558 60 -224.3165 80 -224.40199 50 -224.9958 50 -226.2919 70 -226.3508 50 -228.67509 60 -229.4816 60 -231.38049 50 -231.6391 50 -232.6367 60 -232.7807 50 -232.9198 50 -233.2049 60 -233.841 50 -236.8181 50 -236.8903 60 -237.23421 50 -237.5871 50 -238.06371 60 -238.6188 60 -240.4897 60 -241.1187 50 -241.3457 50 -241.5195 60 -241.9679 50 -243.8074 70 -245.2303 50 -245.9593 60 -246.045 50 -247.0972 60 -247.2943 50 -250.6611 50 -250.9978 50 -254.14529 70 -255.2357 60 -256.1091 50 -257.27039 50 -259.07019 60 -261.31879 50 -261.50909 70 -261.81119 60 -262.7338 80 -263.45941 50 -266.60629 50 -266.69931 50 -267.31641 60 -267.35559 60 -268.71091 50 -268.96869 60 -270.0434 50 -271.94949 50 -272.54269 60 -272.88531 60 -274.37421 60 -275.4613 50 -275.8548 60 -276.33731 60 -276.77121 60 -277.4978 50 -278.67871 60 -278.92499 80 -279.3981 50 -279.42099 50 -280.94571 70 -282.13779 50 -282.8172 60 -283.0882 60 -284.20639 60 -284.7962 50 -285.0946 80 -285.41379 60 -285.491 70 -287.44241 60 -287.8942 50 -290.35449 50 -293.40009 50 -293.7811 60 -293.92831 50 -294.14191 50 -295.45471 50 -295.58301 60 -297.57611 70 -299.0976 60 -299.4353 60 -299.617 60 -299.79941 50 -300.82111 60 -303.1008 50 -304.5769 70 -308.78049 60 -311.53391 50 -312.8537 60 -313.69559 60 -314.11938 70 -314.7002 90 -314.7467 70 -315.09879 50 -315.4433 50 -315.6048 50 -317.1261 50 -317.4248 50 -317.79819 50 -318.76721 50 -318.8183 60 -320.0293 50 -320.86661 60 -321.2403 70 -322.13229 60 -322.87781 60 -323.14029 60 -324.5708 60 -324.8208 60 -324.9512 60 -327.13559 60 -329.629 60 -329.90469 80 -330.03619 60 -330.6507 50 -330.90631 70 -332.0947 50 -332.46011 50 -332.65799 80 -333.8291 70 -335.1189 70 -335.24411 70 -335.3992 60 -336.28519 50 -338.51849 60 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-714.13147 70 -714.69049 60 -714.77069 80 -715.21399 50 -716.27161 70 -720.56842 50 - -NAME: [(2S,3S,4R,5R,6S)-6-[[(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-4,5-diacetyloxy-2-methyloxan-3-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 721.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O17 -Ontology: -INCHIKEY: JYVLOGILHBWLAE-LTDPXCIYSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(OC(=O)C)C1OC(=O)C)C)C=CC=6C=CC=CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3233 -25.0875 50 -25.3641 50 -25.6265 60 -25.6795 70 -26.0879 90 -26.3535 60 -26.5389 60 -26.5873 50 -26.8069 50 -26.9052 50 -27.2512 60 -27.3769 60 -27.6746 60 -27.711 50 -27.7804 60 -27.9262 80 -28.379 70 -28.4403 60 -28.5287 60 -28.5654 50 -28.7277 60 -28.808 80 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-RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002919; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -163.03931 140 -177.05521 70 -553.19031 60 -651.2121 170 -829.2746 1000 - -NAME: [(2S,3S,4S,5R,6S)-6-[[(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 829.2772 -PRECURSORTYPE: [M-H]- -FORMULA: C37H50O21 -Ontology: -INCHIKEY: JKLAVFMVEROOKJ-ARADSITGSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(O)C1OC6OC(CO)C(O)C(O)C6O)C)C=CC7=CC=C(OC)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002920; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -71.0124 50 -85.0287 60 -89.024 220 -101.023 60 -113.022 70 -113.025 50 -119.0338 120 -127.0391 150 -133.0641 80 -145.05009 330 -151.03909 140 -163.0396 850 -177.0546 710 -179.05499 170 -181.0461 60 -181.052 130 -289.08951 80 -375.12711 300 -393.13641 50 -471.1535 70 -489.1608 150 -553.19031 310 -649.21582 70 -651.21198 970 -652.21912 60 -667.22058 150 -829.27368 1000 - -NAME: [(2S,3S,4S,5R,6S)-6-[[(1aS,2S,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl]oxy]-5-hydroxy-2-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 829.2772 -PRECURSORTYPE: [M-H]- -FORMULA: C37H50O21 -Ontology: -INCHIKEY: JKLAVFMVEROOKJ-ARADSITGSA-N -SMILES: O=C(OC1C(OC(OC2C3OC3(CO)C4C(OC=CC24)OC5OC(CO)C(O)C(O)C5O)C(O)C1OC6OC(CO)C(O)C(O)C6O)C)C=CC7=CC=C(OC)C=C7 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002921; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0141 100 -71.0129 70 -85.029 120 -89.0239 160 -101.0231 110 -113.0237 90 -125.0226 60 -127.0386 110 -133.06599 270 -135.0432 60 -145.04691 100 -151.03909 150 -163.0396 390 -177.0554 1000 -181.04939 70 -289.09149 80 -375.12869 70 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6481 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002925; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -147.0451 200 -1083.56165 80 -1143.58118 90 -1231.61841 170 -1291.64795 1000 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6481 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002926; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -103.0513 60 -147.04491 870 -1083.56384 150 -1101.59143 50 -1143.59241 210 -1231.61816 400 -1231.72009 110 -1231.8335 50 -1232.68066 60 -1249.63342 80 -1291.64648 1000 - -NAME: [(3S,10S,11S,12S,13S,14S)-17-acetyl-11-acetyloxy-14-hydroxy-3-[5-[5-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-12-yl] (E)-3-phenylprop-2-enoate -PRECURSORMZ: 1291.6481 -PRECURSORTYPE: [M-H]- -FORMULA: C66H100O25 -Ontology: -INCHIKEY: GOZAGCBVCYGQHP-PRJUEBITSA-N -SMILES: O=C(OC1C(OC(=O)C)C2C(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(OC7OC(C)C(OC8OC(CO)C(O)C(O)C8O)C(OC)C7O)C(OC)C6)C(OC)C5)C(OC)C4)CCC32C)C9(O)CCC(C(=O)C)C19C)C=CC=%10C=CC=CC%10 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002927; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -103.0529 80 -147.04491 1000 -1083.56128 60 - -NAME: [(4R,4aR,5S,6aS,6bR,10S,12aR)-10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate -PRECURSORMZ: 871.4815 -PRECURSORTYPE: [M-H]- -FORMULA: C48H72O14 -Ontology: -INCHIKEY: GRNFGBBADZIGAQ-AAGSZODUSA-N -SMILES: O=C(OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO)C=8C=CC=CC8 -RETENTIONTIME: -CCS: 284.8264066 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -127.1761 60 -128.8204 60 -130.5923 90 -151.50281 70 -159.1884 140 -160.67149 50 -275.03229 130 -297.13931 80 -303.18411 120 -339.20319 80 -425.05939 70 -545.85992 70 -593.64032 140 -701.64301 50 -825.4917 100 -857.841 320 -871.48248 1000 - -NAME: [(4R,4aR,5S,6aS,6bR,10S,12aR)-10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate -PRECURSORMZ: 871.4815 -PRECURSORTYPE: [M-H]- -FORMULA: C48H72O14 -Ontology: -INCHIKEY: GRNFGBBADZIGAQ-AAGSZODUSA-N -SMILES: O=C(OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO)C=8C=CC=CC8 -RETENTIONTIME: -CCS: 284.8264066 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -106.486 90 -139.4001 170 -161.0453 130 -169.3694 80 -176.8894 60 -305.4744 170 -312.16449 120 -343.0387 150 -424.80499 170 -474.2406 100 -498.21619 440 -739.01398 50 -791.44128 90 -792.13757 70 -854.25348 170 -871.47552 1000 - -NAME: [(4R,4aR,5S,6aS,6bR,10S,12aR)-10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4-yl] benzoate -PRECURSORMZ: 871.4815 -PRECURSORTYPE: [M-H]- -FORMULA: C48H72O14 -Ontology: -INCHIKEY: GRNFGBBADZIGAQ-AAGSZODUSA-N -SMILES: O=C(OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CC(O)C12CO)C=8C=CC=CC8 -RETENTIONTIME: -CCS: 284.8264066 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 48 -100.822 70 -101.0227 1000 -101.5906 210 -102.6056 60 -107.349 760 -110.3508 180 -113.0176 170 -121.0299 90 -124.5647 220 -130.7368 380 -131.03551 390 -146.9104 350 -153.3598 100 -155.72301 90 -167.276 180 -171.85201 60 -190.63721 230 -200.23061 50 -276.2634 70 -297.02051 90 -297.14279 610 -305.16669 100 -320.23459 170 -327.20969 450 -337.29611 80 -342.29691 220 -381.13461 60 -409.86139 960 -419.9624 60 -426.23541 250 -436.4776 230 -452.23151 300 -473.83649 50 -527.6908 100 -529.98798 110 -586.90228 110 -625.62939 80 -662.72607 110 -709.36658 580 -709.43817 490 -720.66498 90 -740.88647 90 -751.53003 90 -761.15417 890 -766.92059 200 -782.02161 280 -783.44537 120 -871.48877 520 - -NAME: [17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 933.4826 -PRECURSORTYPE: [M-H]- -FORMULA: C49H74O17 -Ontology: -INCHIKEY: AHAVBLFKEFJGPY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C7(O)CCC(O)(C(=O)C)C17C)C=8C=CC=CC8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002948; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -121.0287 1000 -126.7196 60 -128.8844 120 -166.4389 60 -195.13879 50 -297.11301 90 -298.14999 150 -307.28241 60 -310.2814 120 -311.18381 70 -323.17621 70 -365.57349 50 -642.88318 60 -851.90918 140 -933.4646 220 - -NAME: [17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 933.4826 -PRECURSORTYPE: [M-H]- -FORMULA: C49H74O17 -Ontology: -INCHIKEY: AHAVBLFKEFJGPY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C7(O)CCC(O)(C(=O)C)C17C)C=8C=CC=CC8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002949; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -121.0297 1000 -297.15839 80 -327.17661 50 -342.5195 60 - -NAME: [17-acetyl-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,14,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate -PRECURSORMZ: 933.4826 -PRECURSORTYPE: [M-H]- -FORMULA: C49H74O17 -Ontology: -INCHIKEY: AHAVBLFKEFJGPY-UHFFFAOYSA-N -SMILES: O=C(OC1CC2C(O)(CCC3CC(OC4OC(C)C(OC5OC(C)C(OC6OC(C)C(O)C(OC)C6O)C(OC)C5)C(OC)C4)CCC32C)C7(O)CCC(O)(C(=O)C)C17C)C=8C=CC=CC8 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002950; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -100.8998 150 -108.5592 60 -121.0289 1000 -146.72211 50 -297.14569 60 -311.17291 100 -509.60019 100 -519.04089 130 -633.3894 50 -677.19983 50 -919.22858 80 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1144 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002956; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -372.04831 190 -373.0556 220 -477.1022 100 -519.11298 1000 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1144 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002957; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -315.0144 350 -316.02121 150 -330.0372 190 -331.04501 230 -357.02481 130 -372.04761 940 -373.05579 1000 -477.10321 330 -519.11261 570 - -NAME: [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate -PRECURSORMZ: 519.1144 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O13 -Ontology: -INCHIKEY: XCQNRWMPPLJRCM-PZSVWFBASA-N -SMILES: O=C(OC=1C(OC)=CC(O)=C2C(=O)C(OC3OC(C)C(O)C(O)C3O)=C(OC12)C=4C=CC(O)=C(O)C4)C -RETENTIONTIME: -CCS: 224.4727 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002958; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -271.02469 90 -287.0188 260 -315.01389 1000 -316.0213 230 -330.03751 80 -357.02359 90 -372.048 90 -373.05521 70 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1199 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002965; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.0768 130 -417.11969 1000 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1199 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002966; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -211.0768 1000 -237.0554 50 -417.11981 320 - -NAME: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,4-dihydroxy-6-[(E)-2-phenylethenyl]benzoate -PRECURSORMZ: 417.1199 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O9 -Ontology: -INCHIKEY: WPPYDDRXZLFEFL-VOTSOKGWSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1O)C=2C(O)=CC(O)=CC2C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002967; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -167.0863 80 -169.0656 200 -211.07651 1000 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.6908 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002968; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1437.68726 1000 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.6908 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002969; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1437.68616 1000 - -NAME: [3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] (4aS,6aS,6bR,10S,12aR)-10-[5-[4-[[4-[5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1437.6908 -PRECURSORTYPE: [M-H]- -FORMULA: C68H110O32 -Ontology: -INCHIKEY: QKMZOFZYVGJLGS-NGJKUKSJSA-N -SMILES: O=C(OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O)C34CCC(C)(C)CC4C5=CCC6C7(C)CCC(OC8OC(C)C(OC9OCC(O)(COC%10OCC(O)C(OC%11OCC(OC%12OCC(O)(CO)C%12O)C(O)C%11O)C%10O)C9O)C(O)C8O)C(C)(C)C7CCC6(C)C5(C)CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002970; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -541.17719 60 -1437.68506 1000 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.2124 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002977; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -635.15637 250 -797.20709 1000 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.2124 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002978; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -635.1618 1000 -797.20947 700 - -NAME: [3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate -PRECURSORMZ: 797.2124 -PRECURSORTYPE: [M-H]- -FORMULA: C35H42O21 -Ontology: Flavonoid-7-O-glycosides -INCHIKEY: HRRAIHOSJIFLNS-FXFIXYPNSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C3=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C=C3OC2C=5C=CC(O)=CC5)C(OC6OC(C)C(O)C(O)C6O)C(O)C1O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -283.02539 280 -284.03409 800 -326.0455 90 -446.08789 350 -635.1651 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6332 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1353.63147 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6332 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002981; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -189.153 60 -812.45563 60 -1353.62402 1000 - -NAME: [3-[(2S,3R,4S,5R,6S)-5-[5-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1353.6332 -PRECURSORTYPE: [M-H]- -FORMULA: C63H102O31 -Ontology: -INCHIKEY: WPISVUJMLVVSGN-JSILNRSWSA-N -SMILES: O=C(OC1OCC(O)C(O)C1OC2OC(C)C(OC3OCC(OC4OCC(O)(CO)C4O)C(OC5OC(C)C(O)C(O)C5O)C3O)C(O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(CO)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002982; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.0135 50 -615.2088 120 -956.71259 60 -1353.63159 1000 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6176 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002983; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1339.61633 1000 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6176 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002984; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1339.61768 1000 - -NAME: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,8R,9R,10R,11S,12aR)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate -PRECURSORMZ: 1339.6176 -PRECURSORTYPE: [M-H]- -FORMULA: C62H100O31 -Ontology: -INCHIKEY: CQWIBPNPRFMAOF-XRKGDRAJSA-N -SMILES: O=C(OC1OC(CO)C(O)C(O)C1OC2OCC(OC3OCC(OC4OCC(O)C(O)C4O)C(O)C3O)C(OC5OCC(O)(CO)C5O)C2O)C67CCC(C)(C)CC7C8=CCC9C%10(C)CC(O)C(OC%11OC(C)C(O)C(O)C%11O)C(C)(CO)C%10C(O)CC9(C)C8(C)CC6 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1339.61633 1000 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -385.13199 1000 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002993; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -149.0582 60 -165.0166 80 -217.0462 120 -235.061 180 -367.11469 120 -385.1257 1000 - -NAME: [3-hydroxy-2-methyl-4-(7-oxofuro[3,2-g]chromen-9-yl)oxybutan-2-yl] (Z)-2-methylbut-2-enoate -PRECURSORMZ: 385.1292 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O7 -Ontology: -INCHIKEY: QPQHCRKTYXPSQG-XGICHPGQSA-N -SMILES: O=C1OC2=C(OCC(O)C(OC(=O)C(=CC)C)(C)C)C=3OC=CC3C=C2C=C1 -RETENTIONTIME: -CCS: 192.1894804 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF002994; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -103.0522 60 -110.0418 120 -121.0282 210 -122.0342 140 -123.0428 50 -125.0582 890 -133.026 70 -134.0351 770 -135.0033 130 -135.03979 340 -135.26109 70 -136.01489 1000 -139.49631 60 -147.0789 80 -149.0551 560 -150.02631 170 -162.9968 410 -164.00211 280 -165.0146 140 -177.0078 60 -178.0202 650 -179.0275 390 -191.0715 180 -193.0493 60 -198.9975 50 -201.015 110 -202.0226 60 -217.03709 70 -229.03571 230 -231.0605 120 -243.06171 90 -254.0457 120 -255.0443 150 -256.07321 90 -280.0354 60 -280.36139 50 -313.06421 80 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1091 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF002998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -169.01401 60 -269.04321 50 -287.0556 70 -407.09781 160 -559.10779 1000 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1091 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF002999; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -169.0141 480 -193.0136 50 -245.0441 110 -269.04541 630 -287.0556 1000 -311.0545 70 -317.0658 200 -389.0849 130 -407.0979 830 -559.10919 290 - -NAME: [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate -PRECURSORMZ: 559.1091 -PRECURSORTYPE: [M-H]- -FORMULA: C26H24O14 -Ontology: -INCHIKEY: JLKWLPLEMBUFOD-UHFFFAOYSA-N -SMILES: O=C(OC1C(O)C(O)C(OC1C=2C(O)=CC(O)=C(C(=O)C3=CC=C(O)C=C3)C2O)CO)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003000; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -125.0238 340 -167.03371 110 -169.0136 390 -175.0036 150 -193.0135 200 -245.0457 160 -269.0444 690 -287.0549 1000 -311.0545 100 -317.06421 180 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.1442 870 -421.16479 1000 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: Depsides and depsidones -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.14401 1000 - -NAME: [5-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]-2-hydroxyphenyl] 4-hydroxybenzoate -PRECURSORMZ: 421.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: ORMBYUPZHHWUEM-UHFFFAOYSA-N -SMILES: O=C(OC1=CC(=CC=C1O)CC(C)C(C)CC2=CC=C(O)C(O)=C2)C3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003018; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -108.023 60 -109.0299 90 -122.0383 500 -301.14621 1000 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1323 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -310.1489 90 -328.10089 130 -370.793 90 -388.138 1000 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1323 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -180.0406 80 -262.04419 80 -272.03781 70 -284.03461 110 -310.13641 80 -328.1026 1000 -328.3085 60 -330.4798 60 -348.2175 70 -383.1442 60 -388.1246 110 - -NAME: [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate -PRECURSORMZ: 388.1323 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24ClNO4 -Ontology: -INCHIKEY: DOUKEKLEUAGITQ-NJHPPEEMSA-N -SMILES: O=C(OC1(C(=O)C(Cl)=C2C=C(C=CC(=CC(C)CC)C)NC=C2C1=O)C)C -RETENTIONTIME: -CCS: 213.8161781 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -111.0032 810 -130.2099 300 -143.3342 620 -145.019 620 -207.20551 150 -216.9209 50 -219.002 220 -221.12199 80 -266.08139 100 -267.86069 170 -282.69131 280 -284.0369 1000 -284.7998 430 -290.05249 150 -299.17709 60 -300.46161 100 -301.17441 90 -316.1954 150 -328.10461 180 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.2078 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003028; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.20871 1000 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.2078 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003029; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -255.1763 60 -273.18481 60 -303.1965 540 -363.2178 440 -407.20599 1000 - -NAME: [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate -PRECURSORMZ: 407.2078 -PRECURSORTYPE: [M-H]- -FORMULA: C22H32O7 -Ontology: -INCHIKEY: GWEGFCVAOPNYPT-UHFFFAOYSA-N -SMILES: O=C1OC2(O)C(=C1)C(C)C3C(O)C(OC(=O)C)C4C(C)(CO)CCCC4(C)C3C2 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -106.0402 140 -107.0469 140 -109.0599 70 -121.0654 320 -149.0954 60 -163.1144 70 -165.1268 200 -177.125 260 -185.089 90 -229.1561 70 -231.17529 230 -255.17419 240 -271.16989 200 -273.18069 280 -303.1955 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1287 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003038; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.03741 150 -593.12799 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1287 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003039; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -285.03781 1000 -447.0907 70 -593.12518 360 - -NAME: [6-[2-(3,4-dihydroxyphenyl)-8-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate -PRECURSORMZ: 593.1287 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: VXAHTPDZSOTOPQ-XCVCLJGOSA-N -SMILES: O=C(OCC1OC(OC2=CC=C3C(=O)C=C(OC3=C2O)C=4C=CC(O)=C(O)C4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003040; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.039 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.23822 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0239 140 -593.20642 140 -755.2384 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: HZUURLOSYMEMET-QPJJXVBHSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 279.6695212 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -89.0245 120 -133.0293 80 -135.04469 80 -161.0242 1000 -593.20721 460 -755.23682 190 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -593.20648 100 -769.25372 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003048; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -175.0396 70 -593.20813 320 -769.25372 1000 - -NAME: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: DVKADJHCAQTKAS-VMPITWQZSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(OC3OCC(O)C(O)C3O)C1OC4OC(C)C(O)C(O)C4O)CO)C=CC5=CC=C(O)C(OC)=C5 -RETENTIONTIME: -CCS: 272.7211811 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003049; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0143 90 -89.0248 220 -113.0237 60 -125.0231 90 -135.0457 150 -149.04379 60 -153.05521 120 -160.01649 210 -161.0238 80 -175.0397 790 -193.0502 140 -447.14929 90 -461.16821 80 -575.1958 70 -593.20709 1000 -594.2066 60 -769.25299 110 - -NAME: abietic acid -PRECURSORMZ: 301.2173 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.21661 1000 - -NAME: abietic acid -PRECURSORMZ: 301.2173 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.21671 1000 - -NAME: abietic acid -PRECURSORMZ: 301.2173 -PRECURSORTYPE: [M-H]- -FORMULA: C20H30O2 -Ontology: -INCHIKEY: RSWGJHLUYNHPMX-ONCXSQPRSA-N -SMILES: O=C(O)C1(C)CCCC2(C)C3C(C=C(CC3)C(C)C)=CCC12 -RETENTIONTIME: -CCS: 183.2053171 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 138 -28.591 60 -35.7417 80 -35.7518 50 -36.6037 60 -42.9986 50 -44.9952 130 -45.0003 100 -45.0052 50 -51.1547 50 -52.9359 50 -56.8482 70 -73.385 60 -74.9932 100 -83.0069 50 -83.5468 80 -85.4188 50 -89.1614 60 -95.0911 50 -116.2153 50 -123.2232 50 -125.6142 50 -126.592 50 -126.8756 50 -128.9727 60 -129.3846 50 -130.43719 50 -131.0847 60 -132.18919 50 -135.041 70 -142.1093 50 -147.0359 110 -150.0984 50 -151.07581 60 -151.46651 50 -151.90891 50 -154.39841 50 -155.97791 60 -157.5229 50 -166.8578 70 -168.8642 60 -171.0714 50 -172.72121 60 -174.9982 60 -175.4626 50 -176.53551 50 -176.65221 70 -177.6481 70 -178.8714 50 -178.8905 60 -182.9341 60 -183.6604 50 -183.9093 50 -185.0578 120 -185.7173 60 -189.7831 50 -191.2019 50 -192.9433 60 -193.47231 50 -194.73019 60 -196.2906 60 -196.90559 50 -197.1713 50 -200.1996 60 -202.05499 60 -202.1852 60 -202.2066 70 -203.09171 60 -205.0591 60 -205.59959 70 -206.9516 80 -207.96809 50 -210.94141 50 -210.95599 140 -210.9761 50 -211.00191 70 -212.18851 60 -212.2516 70 -213.0914 50 -218.35381 50 -222.5078 60 -223.7506 60 -224.43401 50 -225.0415 60 -225.1167 60 -227.0388 50 -228.6909 60 -229.49809 70 -229.7812 50 -232.50951 50 -235.2027 50 -236.8997 50 -237.1604 50 -237.30949 50 -237.9225 60 -241.67371 50 -243.0975 50 -243.9411 60 -244.6839 50 -247.01041 60 -247.48849 50 -248.2189 50 -249.65041 50 -251.21271 50 -252.3091 50 -254.9117 50 -255.67191 100 -257.14911 50 -259.9599 50 -260.30759 50 -262.25671 70 -262.29391 60 -264.0329 60 -266.3222 60 -266.63681 50 -266.96741 80 -268.14151 60 -269.94669 50 -270.12131 70 -271.58859 60 -272.04379 60 -272.40781 50 -274.03461 50 -275.41779 50 -285.24939 60 -288.51431 50 -289.4664 50 -290.26199 60 -292.47849 50 -293.26129 50 -293.51611 50 -294.91422 70 -295.9191 50 -297.8562 50 -297.8837 50 -299.31839 50 -301.2128 1000 -301.2262 340 -301.25571 170 - -NAME: abscisic acid -PRECURSORMZ: 263.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: Abscisic acids and derivatives -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -152.0844 70 -153.09171 1000 -201.1279 60 -204.1152 110 -219.13831 300 - -NAME: abscisic acid -PRECURSORMZ: 263.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -125.0587 70 -136.05161 50 -137.05769 100 -138.0674 140 -148.0526 80 -152.0816 90 -153.09081 1000 -163.0743 80 -164.08121 60 -186.1022 80 -201.1275 190 -202.12981 60 -203.1048 120 -204.11571 450 -219.1367 380 - -NAME: abscisic acid -PRECURSORMZ: 263.1291 -PRECURSORTYPE: [M-H]- -FORMULA: C15H20O4 -Ontology: -INCHIKEY: JLIDBLDQVAYHNE-YKALOCIXSA-N -SMILES: O=C(O)C=C(C=CC1(O)C(=CC(=O)CC1(C)C)C)C -RETENTIONTIME: -CCS: 165.8573521 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003061; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -103.0533 60 -105.0337 110 -107.0479 60 -108.0227 160 -109.0286 90 -110.0369 110 -111.044 150 -119.0842 280 -120.0525 50 -121.0632 90 -122.0366 1000 -123.0397 290 -125.0613 410 -135.0795 60 -136.0507 470 -137.062 140 -138.0643 120 -139.07491 240 -145.06619 70 -148.0717 110 -149.05701 100 -151.0748 260 -162.0972 100 -166.86189 140 -170.067 80 -171.0831 90 -173.0576 160 -175.0797 70 -185.0999 120 -188.08369 590 -189.0925 510 -190.09689 160 -203.1067 690 -204.1104 290 -207.82339 50 -228.7205 50 - -NAME: Acacetin -PRECURSORMZ: 283.0622 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.04001 120 -283.06259 1000 - -NAME: Acacetin -PRECURSORMZ: 283.0622 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.0386 1000 -283.06281 320 - -NAME: Acacetin -PRECURSORMZ: 283.0622 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DANYIYRPLHHOCZ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.0181531 -IONMODE: Negative -COLLISIONENERGY: 40 V 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Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -115.0364 520 -145.04089 60 -152.8756 310 -163.3774 130 -241.0415 200 -295.0477 210 -320.92789 60 -321.09299 80 -323.3956 60 -335.05551 80 -336.15741 70 -340.10019 70 -347.05139 90 -379.815 120 -386.10489 70 -391.13031 190 -403.1781 200 -414.20221 150 -443.15131 150 -455.2226 80 -459.16901 760 -460.19061 1000 -461.84039 80 -463.44879 100 -467.9859 170 -469.23141 160 -470.23499 120 -627.29523 170 -628.289 260 - -NAME: ACTINONIN -PRECURSORMZ: 384.2497 -PRECURSORTYPE: [M-H]- -FORMULA: C19H35N3O5 -Ontology: -INCHIKEY: XJLATMLVMSFZBN-VYDXJSESSA-N -SMILES: O=C(N1CCCC1CO)C(N=C(O)C(CC(O)=NO)CCCCC)C(C)C -RETENTIONTIME: -CCS: 196.0597029 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.16751 80 -351.2258 70 -384.24829 1000 - -NAME: ACTINONIN -PRECURSORMZ: 384.2497 -PRECURSORTYPE: [M-H]- -FORMULA: C19H35N3O5 -Ontology: -INCHIKEY: XJLATMLVMSFZBN-VYDXJSESSA-N -SMILES: O=C(N1CCCC1CO)C(N=C(O)C(CC(O)=NO)CCCCC)C(C)C -RETENTIONTIME: -CCS: 196.0597029 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003083; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -126.0541 50 -141.0903 90 -152.10699 130 -154.08389 60 -168.1021 430 -184.0972 50 -207.14059 90 -221.16451 270 -224.1667 160 -250.14301 230 -283.1662 270 -323.2294 100 -333.2164 130 -351.23059 840 -384.2514 1000 - -NAME: ACTINONIN -PRECURSORMZ: 384.2497 -PRECURSORTYPE: [M-H]- -FORMULA: C19H35N3O5 -Ontology: -INCHIKEY: XJLATMLVMSFZBN-VYDXJSESSA-N -SMILES: O=C(N1CCCC1CO)C(N=C(O)C(CC(O)=NO)CCCCC)C(C)C -RETENTIONTIME: -CCS: 196.0597029 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003084; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -100.0736 110 -100.9106 60 -109.0106 60 -110.0969 70 -111.079 360 -113.0933 110 -113.1375 70 -124.0734 70 -125.0941 120 -126.0542 60 -141.0903 670 -152.10561 310 -153.09351 60 -166.0825 250 -168.1011 1000 -181.1115 80 -194.0695 60 -196.1693 80 -206.14841 130 -207.1378 190 -208.16499 90 -209.1317 70 -222.15891 90 -224.1653 110 -233.1236 50 -250.1445 50 -290.8389 60 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003088; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -110.0252 170 -163.0768 1000 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -110.023 110 -121.0612 50 -163.07471 1000 - -NAME: ACTIPHENOL -PRECURSORMZ: 274.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C15H17NO4 -Ontology: -INCHIKEY: YTLMIHBTPWTPEV-UHFFFAOYSA-N -SMILES: O=C1N=C(O)CC(C1)CC(=O)C=2C=C(C=C(C2O)C)C -RETENTIONTIME: -CCS: 178.90527 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -121.0654 1000 -163.07629 330 - -NAME: ADENINE -PRECURSORMZ: 134.0472 -PRECURSORTYPE: [M-H]- -FORMULA: C5H5N5 -Ontology: -INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N -SMILES: N=1C=NC2=C(N=CNC12)N -RETENTIONTIME: -CCS: 122.1769505 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -107.0367 170 -134.0479 1000 - -NAME: ADENINE -PRECURSORMZ: 134.0472 -PRECURSORTYPE: [M-H]- -FORMULA: C5H5N5 -Ontology: -INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N -SMILES: N=1C=NC2=C(N=CNC12)N -RETENTIONTIME: -CCS: 122.1769505 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -107.0368 1000 -134.048 830 - -NAME: ADENINE -PRECURSORMZ: 134.0472 -PRECURSORTYPE: [M-H]- -FORMULA: C5H5N5 -Ontology: -INCHIKEY: GFFGJBXGBJISGV-UHFFFAOYSA-N -SMILES: N=1C=NC2=C(N=CNC12)N -RETENTIONTIME: -CCS: 122.1769505 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -106.0313 440 -107.0351 1000 -108.0392 620 -111.9351 340 -113.7976 490 -114.6437 110 -117.0208 210 -118.0211 260 -120.2353 100 -132.0867 70 -134.06509 70 - -NAME: Adenosine -PRECURSORMZ: 266.0895 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -134.0412 1000 -266.0835 180 - -NAME: Adenosine -PRECURSORMZ: 266.0895 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -134.04111 1000 - -NAME: Adenosine -PRECURSORMZ: 266.0895 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O4 -Ontology: -INCHIKEY: OIRDTQYFTABQOQ-KQYNXXCUSA-N -SMILES: OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 159.1971274 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003099; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -92.0203 160 -107.0309 460 -134.04111 1000 - -NAME: Adenosine Monophosphate -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: -INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 170.2284352 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -78.9593 270 -96.9695 100 -346.05481 1000 - -NAME: Adenosine Monophosphate -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: Purine ribonucleoside monophosphates -INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 170.2284352 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003107; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -78.9592 1000 -96.9695 370 -134.04671 160 -150.9796 60 -346.05469 170 - -NAME: Adenosine Monophosphate -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: -INCHIKEY: UDMBCSSLTHHNCD-KQYNXXCUSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O -RETENTIONTIME: -CCS: 170.2284352 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003108; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -78.9592 1000 -96.9693 190 -134.04691 230 - -NAME: Aesculin -PRECURSORMZ: 339.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O9 -Ontology: -INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1 -RETENTIONTIME: -CCS: 174.8050887 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003118; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -177.0197 1000 -339.073 910 - -NAME: Aesculin -PRECURSORMZ: 339.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O9 -Ontology: -INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1 -RETENTIONTIME: -CCS: 174.8050887 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003119; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -177.0201 1000 - -NAME: Aesculin -PRECURSORMZ: 339.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O9 -Ontology: -INCHIKEY: XHCADAYNFIFUHF-TVKJYDDYSA-N -SMILES: O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1 -RETENTIONTIME: -CCS: 174.8050887 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003120; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -105.0353 170 -133.0296 390 -148.0139 60 -177.0201 1000 - -NAME: afzelechin -PRECURSORMZ: 273.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003121; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -97.0296 110 -137.02451 70 -187.07581 60 -189.0547 90 -205.0869 80 -229.0869 140 -255.0666 60 -273.07709 1000 - -NAME: afzelechin -PRECURSORMZ: 273.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003122; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -81.0361 60 -93.0343 240 -95.0509 200 -97.0298 1000 -105.0352 130 -107.0494 100 -123.0456 70 -125.023 60 -133.0294 140 -134.0369 80 -135.0452 170 -137.024 260 -138.0307 130 -139.0408 120 -145.0643 50 -147.04539 60 -151.0392 60 -161.0598 50 -166.0276 100 -171.0459 60 -185.05991 60 -186.0668 70 -187.07739 270 -189.0556 290 -205.0869 430 -229.08611 160 -231.0648 70 -255.0675 140 -273.07571 270 - -NAME: afzelechin -PRECURSORMZ: 273.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O5 -Ontology: -INCHIKEY: RSYUFYQTACJFML-DZGCQCFKSA-N -SMILES: OC1=CC=C(C=C1)C2OC=3C=C(O)C=C(O)C3CC2O -RETENTIONTIME: -CCS: 164.8061794 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003123; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -41.0038 350 -57.0346 100 -65.0414 70 -67.0181 50 -69.0356 390 -77.0362 50 -77.0414 100 -81.0365 70 -83.0139 330 -93.0349 580 -95.0499 70 -97.0292 1000 -105.033 130 -105.0363 100 -106.0403 60 -107.0482 230 -109.0275 100 -117.0323 50 -119.0488 280 -133.0269 90 -134.0377 260 -135.0473 110 -137.0238 210 -143.05 110 -147.045 60 -171.0412 50 - -NAME: afzelin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003127; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03281 200 -285.03961 410 -431.09698 1000 - -NAME: afzelin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003128; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03439 140 -255.02789 230 -284.03159 920 -285.03961 1000 -431.0975 460 - -NAME: afzelin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: SOSLMHZOJATCCP-AEIZVZFYSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 198.5171793 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003129; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.03439 810 -229.0491 110 -255.02921 1000 -256.03641 80 -257.04431 60 -284.0314 260 -285.03961 190 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.218 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003136; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -303.21671 1000 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.218 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003137; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -285.203 120 -301.198 70 -303.21301 1000 - -NAME: Aleuretic Acid -PRECURSORMZ: 303.218 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O5 -Ontology: -INCHIKEY: MEHUJCGAYMDLEL-LSDHHAIUSA-N -SMILES: O=C(O)CCCCCCCC(O)C(O)CCCCCCO -RETENTIONTIME: -CCS: 196.5288661 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003138; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 34 -100.0906 80 -109.0673 150 -111.0769 120 -113.0901 90 -118.9402 60 -120.9517 70 -123.079 60 -124.0907 100 -125.0969 420 -126.0957 180 -126.8768 60 -127.1104 1000 -128.0824 60 -129.08929 520 -130.9673 120 -135.07941 50 -137.0948 140 -143.1059 110 -155.0365 140 -157.8465 580 -165.0937 160 -166.9398 130 -171.1003 440 -192.03419 160 -192.9528 120 -194.54671 70 -201.1125 230 -210.9816 120 -227.6685 110 -235.15871 160 -248.03619 60 -267.2048 110 -283.17511 100 -301.18979 80 - -NAME: ALIZARIN -PRECURSORMZ: 239.0365 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003144; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -102.96 80 -239.03461 1000 - -NAME: ALIZARIN -PRECURSORMZ: 239.0365 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003145; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -126.8799 60 -211.0394 120 -239.035 1000 - -NAME: ALIZARIN -PRECURSORMZ: 239.0365 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: RGCKGOZRHPZPFP-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(O)=CC=C13 -RETENTIONTIME: -CCS: 153.4358249 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003146; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -101.0411 190 -112.9188 70 -120.9581 70 -122.9453 60 -126.8769 190 -153.6703 110 -154.04359 60 -155.05299 50 -167.0444 100 -195.0437 90 -202.783 50 -210.0321 1000 - -NAME: aloenin -PRECURSORMZ: 409.114 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003147; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -203.0722 80 -247.0629 1000 - -NAME: aloenin -PRECURSORMZ: 409.114 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003148; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -171.0435 160 -203.0701 160 -215.0338 60 -247.0601 1000 - -NAME: aloenin -PRECURSORMZ: 409.114 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O10 -Ontology: -INCHIKEY: KFJNVVJUICKJEQ-LQDZTQBFSA-N -SMILES: O=C1OC(=CC(OC)=C1)C=2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2C -RETENTIONTIME: -CCS: 205.4067722 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003149; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -127.0519 180 -146.02499 60 -159.0446 80 -160.05721 180 -171.0435 1000 -172.049 220 -187.0331 60 -187.71021 100 -188.04781 290 -189.04469 140 -203.0692 230 -213.99541 60 -215.0352 530 -272.84131 80 -293.7337 70 - -NAME: aloesin -PRECURSORMZ: 393.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003155; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -273.0769 360 -393.11841 1000 - -NAME: aloesin -PRECURSORMZ: 393.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003156; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -203.07091 80 -231.0666 150 -245.082 250 -273.0766 1000 -303.08679 70 -393.11789 270 - -NAME: aloesin -PRECURSORMZ: 393.1191 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O9 -Ontology: -INCHIKEY: HKIKAXXIWJHWLY-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=C1C(=CC(O)=C2C3OC(CO)C(O)C(O)C3O)C)CC(=O)C -RETENTIONTIME: -CCS: 195.8896681 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003157; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -159.0757 70 -161.06059 200 -171.0472 50 -173.0605 180 -189.0551 100 -201.0585 230 -202.0632 1000 -203.0712 930 -213.05569 100 -231.0659 200 -243.06551 60 -245.0817 760 -255.0663 70 -273.07721 110 - -NAME: Alpha-Mangostin -PRECURSORMZ: 409.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: -INCHIKEY: GNRIZKKCNOBBMO-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 200.525862 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003164; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.16229 1000 - -NAME: Alpha-Mangostin -PRECURSORMZ: 409.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: -INCHIKEY: GNRIZKKCNOBBMO-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 200.525862 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003165; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -339.0871 150 -351.08749 350 -377.1394 120 -394.1416 360 -409.1651 1000 - -NAME: Alpha-Mangostin -PRECURSORMZ: 409.1661 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: -INCHIKEY: GNRIZKKCNOBBMO-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(OC)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 200.525862 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003166; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -282.01691 60 -283.0242 70 -295.02521 100 -296.03448 70 -307.02579 110 -308.03311 80 -311.09241 250 -339.08679 330 -351.08731 1000 -375.12421 130 -377.1384 170 -393.1344 80 - -NAME: alpinetin -PRECURSORMZ: 269.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -165.0191 60 -227.0706 50 -254.05769 50 -269.0816 1000 - -NAME: alpinetin -PRECURSORMZ: 269.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -65.0037 220 -89.0036 60 -91.019 60 -94.0059 120 -97.0296 230 -121.0294 120 -122.0002 230 -149.99541 240 -165.019 680 -177.0197 60 -184.05251 220 -212.04829 80 -226.06351 120 -227.07021 490 -253.04919 130 -254.05791 520 -269.0813 1000 - -NAME: alpinetin -PRECURSORMZ: 269.0819 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O4 -Ontology: -INCHIKEY: QQQCWVDPMPFUGF-UHFFFAOYSA-N -SMILES: O=C1C=2C(OC)=CC(O)=CC2OC(C=3C=CC=CC3)C1 -RETENTIONTIME: -CCS: 172.060343 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -65.0037 1000 -89.0036 380 -91.0196 140 -94.0061 640 -97.0296 250 -121.0282 90 -122.0011 190 -149.995 210 -184.0529 180 - -NAME: alternariol monomethyl ether -PRECURSORMZ: 271.0623 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: LCSDQFNUYFTXMT-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C -RETENTIONTIME: -CCS: 171.742828 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003176; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -256.0386 80 -271.06421 1000 - -NAME: alternariol monomethyl ether -PRECURSORMZ: 271.0623 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: LCSDQFNUYFTXMT-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C -RETENTIONTIME: -CCS: 171.742828 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003177; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -100.9315 60 -255.03909 60 -256.0365 1000 -271.06189 670 - -NAME: alternariol monomethyl ether -PRECURSORMZ: 271.0623 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: LCSDQFNUYFTXMT-UHFFFAOYSA-N -SMILES: O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C -RETENTIONTIME: -CCS: 171.742828 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003178; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -108.021 120 -144.0526 70 -156.0567 80 -183.04691 570 -184.05251 130 -185.0204 230 -187.0329 80 -196.88519 110 -199.0401 460 -211.0378 690 -213.0191 1000 -214.1192 70 -227.03461 830 -228.04179 780 -239.0285 110 -254.05679 50 -255.0313 760 -256.03329 290 - -NAME: Ambocin -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003179; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0452 1000 -563.13831 160 - -NAME: Ambocin -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003180; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.04541 1000 -563.13672 70 - -NAME: Ambocin -PRECURSORMZ: 563.1406 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: UXJMURXRQMFKJC-JEQMPJCPSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 255.5878298 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003181; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04471 1000 - -NAME: andrastin A -PRECURSORMZ: 485.2558 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -485.25269 1000 - -NAME: andrastin A -PRECURSORMZ: 485.2558 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -485.25229 1000 - -NAME: andrastin A -PRECURSORMZ: 485.2558 -PRECURSORTYPE: [M-H]- -FORMULA: C28H38O7 -Ontology: -INCHIKEY: GRBXNADBNJGZRK-GJEDHNSHSA-N -SMILES: O=CC12CCC(OC(=O)C)C(C)(C)C2CCC3(C)C1C=C(C)C4(C(=O)C(C(=O)C43C(=O)OC)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003193; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -123.0444 100 -150.03101 60 -167.03419 100 -181.04919 110 -182.0569 250 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-PRECURSORMZ: 299.1289 -PRECURSORTYPE: [M-H]- -FORMULA: C18H20O4 -Ontology: -INCHIKEY: HBRYKWADRULLHU-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=C(C(O)=C(C1OC)C)C)CCC=2C=CC=CC2 -RETENTIONTIME: -CCS: 185.0186936 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -79.0186 60 -96.0203 50 -123.0446 150 -124.0154 60 -137.0228 70 -149.0249 100 -150.033 50 -151.0401 370 -152.04739 400 -165.05029 60 -177.0199 270 -178.0239 50 -179.0347 1000 -180.0415 370 - -NAME: Angoroside A -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: XPLMUADTACCMDJ-LVDCRSFESA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 272.6695212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003200; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.23871 1000 - -NAME: Angoroside A -PRECURSORMZ: 755.2404 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IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003241; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -147.0419 1000 -191.0284 140 -413.10519 620 - -NAME: asperuloside -PRECURSORMZ: 413.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11 -Ontology: -INCHIKEY: IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003242; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.048 70 -147.04221 1000 -191.0305 90 - -NAME: asperuloside -PRECURSORMZ: 413.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C18H22O11 -Ontology: -INCHIKEY: IBIPGYWNOBGEMH-DILZHRMZSA-N -SMILES: O=C1OC2C=C(COC(=O)C)C3C(OC=C1C23)OC4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 190.9443176 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003243; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0099 80 -59.0128 80 -91.0512 130 -119.047 470 -119.053 60 -147.04311 1000 - -NAME: Atalaphylline -PRECURSORMZ: 378.1726 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003250; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -378.16821 1000 - -NAME: Atalaphylline -PRECURSORMZ: 378.1726 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003251; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -280.0658 80 -292.06641 60 -322.11301 60 -378.17691 1000 - -NAME: Atalaphylline -PRECURSORMZ: 378.1726 -PRECURSORTYPE: [M-H]- -FORMULA: C23H25NO4 -Ontology: -INCHIKEY: GLXYKTASIIUSRC-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2NC3=C1C(O)=C(C(O)=C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 194.1416508 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003252; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -252.0667 50 -266.047 270 -268.0614 90 -280.06091 990 -292.06219 1000 -294.0766 60 -306.07739 70 -311.168 60 -320.09409 320 -322.1076 120 -334.10818 270 - -NAME: avicularin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02701 320 -301.03461 490 -433.07629 1000 - -NAME: avicularin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -151.0036 50 -255.0293 70 -271.02441 120 -300.02701 1000 -301.03439 830 -433.07651 200 - -NAME: avicularin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: BDCDNTVZSILEOY-UXYNSRGZSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 205.0777048 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003258; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.00301 150 -163.0043 50 -227.03349 60 -243.02921 210 -255.02921 450 -271.0242 1000 -300.02731 440 -301.03519 80 - -NAME: baicalein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003262; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04471 1000 - -NAME: baicalein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003263; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -169.06329 70 -195.0403 60 -197.0611 60 -223.037 100 -241.04871 80 -251.0338 70 -269.04529 1000 - -NAME: baicalein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: FXNFHKRTJBSTCS-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.68557 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003264; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 67 -41.001 240 -41.0042 160 -41.0069 80 -49.0104 60 -51.0288 60 -65.0024 750 -65.0056 1000 -65.041 50 -65.0571 60 -67.0145 110 -67.0194 140 -68.9952 250 -68.9998 200 -69.0152 50 -80.9993 60 -83.0148 70 -94.0028 70 -95.0126 430 -95.0196 110 -96.9923 70 -101.0363 350 -101.0409 130 -101.0488 60 -108.9918 60 -111.0059 330 -111.0126 220 -115.0502 50 -115.0568 50 -117.0253 50 -117.0333 180 -120.9913 50 -123.001 50 -123.006 130 -123.0117 60 -124.9845 80 -127.0525 110 -136.987 880 -136.9942 130 -138.9989 360 -139.0045 440 -139.0397 50 -139.0495 220 -139.0598 120 -141.06599 170 -141.0724 140 -143.0424 130 -143.05009 170 -145.02251 70 -145.0285 90 -146.4194 60 -151.05119 120 -151.0616 60 -166.9933 90 -167.0459 450 -167.056 160 -167.08479 60 -169.06219 140 -169.07269 80 -171.04311 210 -171.05119 90 -194.0256 60 -195.0376 140 -195.0464 200 -197.0538 70 -213.0567 60 -223.03841 140 -269.03711 50 - -NAME: baicalin -PRECURSORMZ: 445.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003268; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0232 190 -175.026 60 -269.04459 1000 -445.0751 220 - -NAME: baicalin -PRECURSORMZ: 445.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003269; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.0242 50 -269.04471 1000 - -NAME: baicalin -PRECURSORMZ: 445.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O11 -Ontology: -INCHIKEY: IKIIZLYTISPENI-ZFORQUDYSA-N -SMILES: O=C(O)C1OC(OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 198.5176695 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003270; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -59.0131 60 -169.0636 70 -195.0405 60 -223.0361 60 -251.0314 70 -269.04431 1000 - -NAME: batatasin III -PRECURSORMZ: 243.1028 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003274; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -138.978 60 -174.9556 280 -227.0657 60 -228.0793 60 -242.7491 90 -243.10291 1000 - -NAME: batatasin III -PRECURSORMZ: 243.1028 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003275; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -122.03 200 -123.1975 50 -130.9664 1000 -131.1613 60 -131.2841 70 -135.83971 110 -135.909 140 -136.0506 350 -137.1293 100 -152.8795 130 -158.0688 400 -171.04111 180 -183.0844 230 -198.2901 200 -200.088 120 -227.0686 990 -228.3895 70 -243.0406 80 -243.0955 180 - -NAME: batatasin III -PRECURSORMZ: 243.1028 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O3 -Ontology: -INCHIKEY: VYQXIUVIYICVCM-UHFFFAOYSA-N -SMILES: OC1=CC=CC(=C1)CCC=2C=C(O)C=C(OC)C2 -RETENTIONTIME: -CCS: 166.7904932 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003276; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -104.6539 390 -106.0399 1000 -107.74 210 -129.65041 60 -133.0303 200 -142.0874 100 -154.7632 60 -156.56841 140 -157.37399 300 -161.9512 190 -167.8736 270 -170.6497 320 -179.1098 100 -181.062 420 -183.06911 340 -185.00549 360 -186.53641 100 -199.0338 220 -206.5312 90 -212.8614 160 -214.1319 60 -228.07401 190 -228.3407 90 - -NAME: Bavachinin A -PRECURSORMZ: 337.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O4 -Ontology: -INCHIKEY: VOCGSQHKPZSIKB-FQEVSTJZSA-N -SMILES: O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 207.4762382 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003280; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -107.5528 90 -125.0715 110 -337.1442 1000 - -NAME: Bavachinin A -PRECURSORMZ: 337.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O4 -Ontology: -INCHIKEY: VOCGSQHKPZSIKB-FQEVSTJZSA-N -SMILES: O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 207.4762382 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003281; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -189.66721 50 -218.06171 250 -224.0407 120 -252.11549 120 -295.13321 340 -337.1528 1000 - -NAME: Bavachinin A -PRECURSORMZ: 337.1441 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O4 -Ontology: -INCHIKEY: VOCGSQHKPZSIKB-FQEVSTJZSA-N -SMILES: O=C1C2=CC(=C(OC)C=C2OC(C3=CC=C(O)C=C3)C1)CC=C(C)C -RETENTIONTIME: -CCS: 207.4762382 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003282; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -124.817 100 -158.6226 50 -180.5903 90 -189.0567 1000 -196.9184 140 -225.0564 140 -233.8382 180 -237.0603 180 -251.06329 80 -263.27579 210 -315.879 170 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003283; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -769.08032 50 -769.09613 50 -939.10858 1000 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003284; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -617.07013 50 -769.08698 330 -939.1073 1000 - -NAME: beta-penta-O-galloyl-glucose -PRECURSORMZ: 939.1109 -PRECURSORTYPE: [M-H]- -FORMULA: C41H32O26 -Ontology: -INCHIKEY: QJYNZEYHSMRWBK-NIKIMHBISA-N -SMILES: O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 -RETENTIONTIME: -CCS: 277.0783001 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -123.0047 130 -125.026 50 -166.99631 250 -168.0081 60 -169.01511 900 -211.0291 60 -233.0397 90 -261.0397 80 -277.03061 120 -279.06119 60 -295.04169 170 -429.0365 70 -431.05511 230 -447.04251 60 -447.05829 260 -465.0657 210 -599.06982 120 -601.07501 210 -601.11279 60 -617.0741 690 -617.138 70 -618.07361 50 -769.08759 1000 -769.27948 90 -770.07312 80 -787.0965 140 -939.10718 250 - -NAME: Betulinic Acid -PRECURSORMZ: 455.3527 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: QGJZLNKBHJESQX-FZFNOLFKSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3274614 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003289; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -455.34869 1000 - -NAME: Betulinic Acid -PRECURSORMZ: 455.3527 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: QGJZLNKBHJESQX-FZFNOLFKSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3274614 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003290; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -137.89799 50 -455.35309 1000 - -NAME: Betulinic Acid -PRECURSORMZ: 455.3527 -PRECURSORTYPE: [M-H]- -FORMULA: C30H48O3 -Ontology: -INCHIKEY: QGJZLNKBHJESQX-FZFNOLFKSA-N -SMILES: O=C(O)C12CCC(C(=C)C)C2C3CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CC1 -RETENTIONTIME: -CCS: 212.3274614 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003291; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -116.9274 90 -132.0058 60 -325.1734 70 -443.86731 50 -454.36551 110 -455.3483 1000 - -NAME: Biochanin A -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003295; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.0376 230 -283.06119 1000 - -NAME: Biochanin A -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003296; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -239.035 60 -267.0293 70 -268.0376 1000 -283.06079 340 - -NAME: Biochanin A -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: WUADCCWRTIWANL-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 166.8210396 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -63.025 80 -65.0037 50 -91.0189 90 -104.027 140 -132.02139 490 -135.0081 70 -154.04201 70 -167.0499 250 -183.0452 170 -184.0526 90 -195.045 320 -196.0522 60 -211.03999 1000 -212.04739 90 -223.04021 220 -224.047 60 -226.02609 50 -239.03481 810 -240.0428 120 -267.0296 740 -268.0372 240 - -NAME: BIOTIN -PRECURSORMZ: 243.0809 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003303; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -41.9964 100 -166.0829 150 -200.0703 240 -243.07629 1000 - -NAME: BIOTIN -PRECURSORMZ: 243.0809 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003304; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -41.9961 1000 -68.0471 120 -74.0048 80 -95.0206 50 -122.0934 340 -139.05409 110 -156.0809 240 -165.09869 100 -166.0829 610 -197.08859 60 -200.06979 470 -243.076 270 - -NAME: BIOTIN -PRECURSORMZ: 243.0809 -PRECURSORTYPE: [M-H]- -FORMULA: C10H16N2O3S -Ontology: -INCHIKEY: YBJHBAHKTGYVGT-ZKWXMUAHSA-N -SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21 -RETENTIONTIME: -CCS: 158.6727271 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003305; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -41.9963 1000 -74.0032 50 - -NAME: bonactin -PRECURSORMZ: 399.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -215.1248 160 -399.2341 1000 - -NAME: bonactin -PRECURSORMZ: 399.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -157.12421 60 -171.1371 300 -183.103 250 -197.11771 70 -201.1051 60 -215.129 1000 -399.2366 190 - -NAME: bonactin -PRECURSORMZ: 399.2385 -PRECURSORTYPE: [M-H]- -FORMULA: C21H36O7 -Ontology: -INCHIKEY: JZCRGJSEBZCNAR-UHFFFAOYSA-N -SMILES: O=C(O)C(C)C1OC(CC1)CC(OC(=O)C(C)C2OC(CC2)CC(O)CC)C -RETENTIONTIME: -CCS: 209.6896169 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -111.0808 1000 -115.16 180 -121.5096 110 -127.4934 70 -146.6422 70 -153.6001 110 -156.888 230 -197.1192 220 -202.73531 110 -203.18559 50 -231.04849 70 -241.93871 240 -276.905 270 -291.44391 150 -291.6553 50 -325.13849 70 -336.84189 80 -352.07309 110 - -NAME: Bracteatin -PRECURSORMZ: 301.0353 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.0379 1000 - -NAME: Bracteatin -PRECURSORMZ: 301.0353 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.0005 60 -273.04391 70 -301.0361 1000 - -NAME: Bracteatin -PRECURSORMZ: 301.0353 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ACAAVKGSTVOIQB-BASWHVEKSA-N -SMILES: O=C1C(OC=2C=C(O)C=C(O)C12)=CC3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 166.8230643 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 28 -103.0589 50 -105.0333 120 -107.0089 90 -107.0487 60 -109.0273 180 -117.033 150 -121.029 310 -128.0575 60 -130.04111 90 -131.0484 50 -133.0298 120 -135.00571 50 -135.04829 240 -149.02409 1000 -150.99741 140 -158.0338 70 -159.0432 60 -163.03349 70 -173.01981 70 -177.0563 60 -191.0363 80 -199.03349 60 -202.02721 50 -211.03979 80 -213.0164 50 -227.03529 80 -256.02679 50 -270.54089 50 - -NAME: bungeiside C -PRECURSORMZ: 429.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003324; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -135.0451 1000 -293.0863 60 - -NAME: bungeiside C -PRECURSORMZ: 429.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003325; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -135.0444 1000 - -NAME: bungeiside C -PRECURSORMZ: 429.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C19H26O11 -Ontology: -INCHIKEY: YQOKGDRMWQLQNR-BMVMOQKNSA-N -SMILES: O=C(C1=CC=C(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C=C1)C -RETENTIONTIME: -CCS: 200.4454656 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003326; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -92.0248 180 -93.0347 130 -120.0202 90 -135.0457 1000 - -NAME: (+)-3''-Dimethylallyl-butyrolactone II -PRECURSORMZ: 423.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003338; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -204.0415 50 -249.0383 160 -364.1304 1000 - -NAME: (+)-3''-Dimethylallyl-butyrolactone II -PRECURSORMZ: 423.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003339; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -204.04089 80 -249.0394 170 -364.12991 1000 - -NAME: (+)-3''-Dimethylallyl-butyrolactone II -PRECURSORMZ: 423.1449 -PRECURSORTYPE: [M-H]- -FORMULA: C24H24O7 -Ontology: -INCHIKEY: NGOLMNWQNHWEKU-XMMPIXPASA-N -SMILES: O=C1OC(C(=O)OC)(C(=C1O)C=2C=CC(O)=CC2)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: 220.4004537 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003340; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -117.0323 550 -131.04449 80 -131.04939 130 -133.0278 400 -145.0278 1000 -146.03439 80 -162.0251 50 -162.0318 80 -189.01759 370 -190.0235 60 -203.0302 160 -203.0399 50 -235.07291 90 -249.0356 50 -263.0675 120 -264.07809 130 -291.13959 200 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003344; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -161.02451 160 -477.1394 1000 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003345; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -133.02921 60 -135.0453 90 -161.02451 990 -179.035 190 -477.13919 1000 - -NAME: calceolarioside A -PRECURSORMZ: 477.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C23H26O11 -Ontology: -INCHIKEY: UHIGZYLCYRQESL-VJWFJHQPSA-N -SMILES: O=C(OC1C(O)C(O)C(OCCC2=CC=C(O)C(O)=C2)OC1CO)C=CC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 213.2994544 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003346; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0148 60 -133.0294 350 -135.045 210 -161.0246 1000 -179.03461 70 - -NAME: Capsaicin -PRECURSORMZ: 304.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -41.9991 110 -58.0302 70 -168.1389 1000 - -NAME: Capsaicin -PRECURSORMZ: 304.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003359; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -41.9986 840 -58.03 1000 -168.13831 900 - -NAME: Capsaicin -PRECURSORMZ: 304.1918 -PRECURSORTYPE: [M-H]- -FORMULA: C18H27NO3 -Ontology: -INCHIKEY: YKPUWZUDDOIDPM-SOFGYWHQSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCC=CC(C)C -RETENTIONTIME: -CCS: 178.4004496 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003360; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -41.9987 880 -58.0299 1000 - -NAME: Carminic Acid -PRECURSORMZ: 491.083 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: -INCHIKEY: DGQLVPJVXFOQEV-NGOCYOHBSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 211.1762873 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -447.09079 100 -491.08121 1000 - -NAME: Carminic Acid -PRECURSORMZ: 491.083 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: -INCHIKEY: DGQLVPJVXFOQEV-NGOCYOHBSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 211.1762873 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -299.05441 50 -327.05099 330 -357.061 350 -429.078 80 -447.0918 1000 -491.08151 620 - -NAME: Carminic Acid -PRECURSORMZ: 491.083 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O13 -Ontology: -INCHIKEY: DGQLVPJVXFOQEV-NGOCYOHBSA-N -SMILES: O=C(O)C1=C(O)C=C2C(=O)C3=C(O)C(O)=C(C(O)=C3C(=O)C2=C1C)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 211.1762873 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003371; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -270.05139 140 -271.0603 80 -283.05841 80 -284.0304 90 -285.04001 200 -297.03909 670 -299.05469 1000 -309.0394 50 -311.0564 120 -327.0499 620 -339.04721 160 -357.06091 470 -369.05859 100 - -NAME: carviolin -PRECURSORMZ: 299.0564 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003375; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299.0567 1000 - -NAME: carviolin -PRECURSORMZ: 299.0564 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003376; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -256.0386 1000 -284.03561 80 -299.05771 760 - -NAME: carviolin -PRECURSORMZ: 299.0564 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XNMZBRJAWRIJII-UHFFFAOYSA-N -SMILES: O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(OC)C=C(C=C13)CO -RETENTIONTIME: -CCS: 181.4411886 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -211.0403 90 -226.0262 120 -227.03529 150 -228.0401 60 -239.0354 150 -255.03059 190 -256.03781 1000 - -NAME: catalposide -PRECURSORMZ: 481.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -137.0247 180 -205.0507 520 -319.0816 130 -481.13391 1000 - -NAME: catalposide -PRECURSORMZ: 481.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -93.0344 140 -111.0081 90 -137.0242 460 -177.0558 70 -205.0508 1000 -319.08029 100 -481.13339 150 - -NAME: catalposide -PRECURSORMZ: 481.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O12 -Ontology: -INCHIKEY: UXSACQOOWZMGSE-RWORTQBESA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 201.3457988 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003380; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -59.0147 160 -83.0129 70 -85.0298 360 -92.0272 210 -93.0349 1000 -97.0301 70 -111.0086 220 -121.0289 70 -136.0161 130 -137.02409 690 -159.04559 80 -177.0555 290 -205.05029 260 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003384; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.0291 70 -125.0234 70 -179.0338 70 -203.0715 70 -205.05 80 -245.08141 290 -289.0708 1000 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003385; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -57.0342 80 -81.0344 110 -83.0135 100 -95.0495 160 -97.0294 240 -109.0291 1000 -121.0295 210 -122.0357 60 -123.0441 690 -125.0241 670 -135.04401 100 -137.02361 380 -138.0323 60 -139.0385 80 -149.02431 250 -151.0396 440 -159.0426 80 -160.0511 70 -161.0583 230 -162.0311 80 -163.0376 70 -164.01131 150 -165.0188 190 -167.0338 90 -175.0379 70 -175.0721 80 -179.03419 240 -185.06081 50 -187.0388 210 -188.0475 180 -202.0625 130 -203.06979 710 -205.0497 420 -221.08051 290 -227.07069 110 -230.0563 50 -245.0815 600 -247.0607 50 -289.06979 380 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -41.0042 120 -57.0345 370 -69.0346 140 -77.0374 70 -80.0247 50 -81.0343 200 -83.0136 250 -93.034 200 -95.0493 210 -97.0287 290 -105.0341 100 -108.0208 190 -109.029 1000 -121.0285 220 -122.037 220 -123.0443 810 -125.0231 150 -135.04401 120 -137.0233 200 -145.028 100 -149.02251 50 -150.03101 90 -151.03909 110 -159.04401 160 -160.05099 60 -161.05881 70 -164.0092 60 -173.06171 80 -187.0383 50 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0225 60 -179.0331 50 -203.0688 60 -205.04829 70 -245.0798 260 -289.06949 1000 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -57.0336 80 -81.0332 120 -83.012 100 -95.0483 160 -97.0278 270 -109.0272 1000 -121.0272 200 -123.0431 620 -125.0223 790 -135.0428 90 -137.0226 420 -138.02991 60 -139.03751 110 -149.0228 260 -151.0377 510 -159.0439 100 -160.05099 80 -161.05791 280 -162.02991 90 -163.0378 60 -164.0099 160 -165.0173 220 -167.0332 110 -175.0701 60 -179.0329 280 -185.0582 50 -187.0379 250 -188.0455 210 -202.06129 150 -203.06911 800 -205.0481 470 -221.07899 340 -227.06889 140 -230.05499 50 -245.0791 690 -247.0583 90 -271.0589 50 -289.06949 420 - -NAME: Epicatechin -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-UKRRQHHQSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003392; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -41.0025 110 -57.0334 330 -69.0333 130 -77.0385 50 -80.0251 60 -81.0327 180 -83.0124 200 -93.0331 190 -95.0115 50 -95.0476 210 -97.0275 290 -105.0327 80 -108.0192 140 -109.0274 990 -117.0319 60 -121.0274 260 -122.0353 240 -123.0429 1000 -125.0218 170 -135.0424 110 -137.022 190 -145.0276 100 -146.03419 60 -149.0229 50 -150.0302 100 -151.037 110 -159.0428 170 -161.0564 70 -164.0085 60 -173.05811 90 -175.07201 50 -187.03799 80 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003396; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.0295 60 -125.0252 70 -179.03481 60 -203.07201 80 -205.0507 90 -245.08189 280 -289.07199 1000 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003397; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 41 -57.0349 90 -81.0349 120 -83.0135 90 -95.0503 150 -97.03 240 -109.0296 1000 -121.0289 210 -122.0374 60 -123.045 660 -125.0247 740 -135.0461 90 -137.02409 400 -138.0327 60 -139.03889 100 -145.03011 60 -146.0367 50 -149.02499 260 -151.03999 470 -159.0442 80 -160.05251 80 -161.0612 240 -162.0318 90 -164.0107 170 -165.01939 190 -167.03481 90 -173.0631 50 -175.0377 50 -175.05949 80 -175.07179 60 -179.03439 230 -185.0598 50 -187.04041 250 -188.0486 190 -202.0634 130 -203.0713 770 -205.05 440 -221.08211 280 -227.0715 120 -245.08231 580 -247.0594 70 -289.07169 430 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0718 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003398; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -41.0039 120 -57.0356 390 -69.0354 160 -77.039 70 -81.0351 190 -83.0142 250 -93.0352 210 -95.051 240 -97.0297 310 -105.0359 70 -108.0222 170 -109.0297 1000 -117.0336 80 -121.0294 250 -122.037 250 -123.0452 940 -125.0238 190 -135.0446 120 -137.0238 180 -145.0303 100 -149.0229 60 -150.03059 80 -151.03999 90 -159.04469 170 -164.0094 60 -173.0602 90 -187.0401 70 - -NAME: Chlorogenic Acid -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003402; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -191.0556 1000 -353.08661 90 - -NAME: Chlorogenic Acid -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003403; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -191.0555 1000 - -NAME: Chlorogenic Acid -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: CWVRJTMFETXNAD-JUHZACGLSA-N -SMILES: O=C(O)C1(O)CC(O)C(O)C(OC(=O)C=CC2=CC=C(O)C(O)=C2)C1 -RETENTIONTIME: -CCS: 177.8649823 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003404; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -44.9981 80 -59.0141 80 -85.0292 420 -87.0079 80 -93.0343 140 -127.039 100 -135.0439 50 -191.0555 1000 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003408; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.27899 1000 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003409; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -407.27899 1000 - -NAME: Cholic Acid -PRECURSORMZ: 407.2803 -PRECURSORTYPE: [M-H]- -FORMULA: C24H40O5 -Ontology: -INCHIKEY: BHQCQFFYRZLCQQ-OELDTZBJSA-N -SMILES: O=C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C -RETENTIONTIME: -CCS: 200.9470873 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -69.0344 100 -95.0496 90 -251.1998 90 -289.21609 250 -325.25189 110 -327.26651 60 -341.2468 70 -343.26279 410 -345.27881 160 -353.246 60 -407.27859 1000 - -NAME: Chrysin -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003414; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.04849 1000 - -NAME: Chrysin -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003415; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -63.023 70 -143.04781 50 -209.05811 60 -253.04829 1000 - -NAME: Chrysin -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: RTIXKCRFFJGDFG-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 157.1834423 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003416; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -41.0023 190 -63.0228 1000 -65.0021 530 -77.0382 90 -89.0013 50 -101.0379 140 -107.0113 100 -115.0528 70 -119.048 200 -143.04781 230 -145.0271 160 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.0282 70 -125.0239 60 -179.03349 70 -203.0705 70 -205.05099 80 -245.08189 320 -289.07291 1000 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -108.9896 60 -109.0285 1000 -121.0274 310 -122.0345 60 -123.0446 580 -125.0236 760 -137.02431 320 -138.0329 90 -139.0372 60 -146.03149 60 -149.02319 210 -151.0412 470 -154.9025 90 -159.0428 90 -160.8438 70 -161.05791 160 -162.03059 100 -162.84399 70 -163.0329 60 -164.00951 110 -165.0182 180 -167.03239 150 -174.0694 110 -175.05051 110 -179.0325 210 -180.03819 90 -184.95 80 -187.03819 150 -188.04739 240 -202.06329 90 -203.0721 870 -205.0489 410 -221.0811 160 -222.08701 70 -227.0732 130 -245.0834 470 -271.06161 60 -289.07419 310 - -NAME: CIANIDANOL -PRECURSORMZ: 289.0717 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O6 -Ontology: -INCHIKEY: PFTAWBLQPZVEMU-DZGCQCFKSA-N -SMILES: OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 -RETENTIONTIME: -CCS: 167.2576758 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -108.0189 140 -109.0297 1000 -110.9077 100 -115.0543 50 -121.0277 190 -122.0364 280 -123.0442 990 -125.0238 220 -135.04131 90 -137.0224 260 -138.94431 80 -146.03081 70 -150.0313 60 -151.0376 120 -159.041 140 -164.0076 90 -173.0583 80 -175.0376 60 -187.03641 50 -248.621 60 - -NAME: CINCHONIDINE -PRECURSORMZ: 293.1659 -PRECURSORTYPE: [M-H]- 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MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.0647 50 -137.0598 160 -301.1799 150 -311.1644 150 -329.17499 1000 - -NAME: Cortisone -PRECURSORMZ: 359.1864 -PRECURSORTYPE: [M-H]- -FORMULA: C21H28O5 -Ontology: -INCHIKEY: MFYSYFVPBJMHGN-ZPOLXVRWSA-N -SMILES: O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 191.9157128 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -57.0343 140 -109.065 230 -122.0375 190 -123.0801 90 -125.0584 50 -135.07919 60 -136.052 240 -137.0601 1000 -149.0603 240 -271.13089 50 - -NAME: Cortodoxone -PRECURSORMZ: 345.2071 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: 21-hydroxysteroids -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003476; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -315.1947 1000 -327.19531 60 - -NAME: Cortodoxone -PRECURSORMZ: 345.2071 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003477; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -299.16391 180 -315.19461 1000 -327.19431 70 - -NAME: Cortodoxone -PRECURSORMZ: 345.2071 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O4 -Ontology: -INCHIKEY: WHBHBVVOGNECLV-VLAJLFEZSA-N -SMILES: O=C1C=C2CCC3C(CCC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 -RETENTIONTIME: -CCS: 189.9670695 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003478; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -123.0782 70 -271.16629 100 -281.1506 80 -297.1467 120 -299.16409 1000 - -NAME: Corynanthin -PRECURSORMZ: 353.1871 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: -INCHIKEY: BLGXFZZNTVWLAY-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 -RETENTIONTIME: -CCS: 192.9735421 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -303.1449 210 -303.15771 90 -335.177 1000 -335.23651 60 -335.2569 90 -353.18451 750 - -NAME: Corynanthin -PRECURSORMZ: 353.1871 -PRECURSORTYPE: [M-H]- -FORMULA: C21H26N2O3 -Ontology: -INCHIKEY: BLGXFZZNTVWLAY-UHFFFAOYSA-N -SMILES: O=C(OC)C1C(O)CCC2CN3CCC=4C=5C=CC=CC5NC4C3CC12 -RETENTIONTIME: -CCS: 192.9735421 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -183.09129 110 -293.16171 70 -303.14929 1000 -303.19629 80 -303.22839 60 -304.15109 60 -335.1749 660 -335.2337 60 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DB#=VF-NPL-QTOF003494; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -409.1655 1000 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.1663 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 215.763514 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003495; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -339.08951 150 -351.09219 380 -377.14081 120 -394.1459 340 -409.16931 1000 - -NAME: Cratoxyarborenone E -PRECURSORMZ: 409.1663 -PRECURSORTYPE: [M-H]- -FORMULA: C24H26O6 -Ontology: -INCHIKEY: CJBZJZGULKATPY-UHFFFAOYSA-N -SMILES: O=C1C2=CC(O)=C(OC)C(=C2OC=3C1=C(O)C=C(O)C3CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 215.763514 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003496; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -268.03021 70 -282.0145 70 -295.02179 90 -296.02939 90 -307.02371 240 -311.08981 260 -319.06631 50 -339.08551 410 -351.0871 1000 -375.12311 140 -377.13879 220 - -NAME: Crocin -PRECURSORMZ: 975.3715 -PRECURSORTYPE: [M-H]- -FORMULA: C44H64O24 -Ontology: -INCHIKEY: SEBIKDIMAPSUBY-RTJKDTQDSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C -RETENTIONTIME: -CCS: 308.6278 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003497; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -651.26239 950 -651.43579 60 -652.25848 70 -975.36829 1000 - -NAME: Crocin -PRECURSORMZ: 975.3715 -PRECURSORTYPE: [M-H]- -FORMULA: C44H64O24 -Ontology: -INCHIKEY: SEBIKDIMAPSUBY-RTJKDTQDSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C -RETENTIONTIME: -CCS: 308.6278 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -323.09351 70 -327.15649 200 -651.2608 1000 -652.2652 80 -975.3656 80 - -NAME: Crocin -PRECURSORMZ: 975.3715 -PRECURSORTYPE: [M-H]- -FORMULA: C44H64O24 -Ontology: -INCHIKEY: SEBIKDIMAPSUBY-RTJKDTQDSA-N -SMILES: O=C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(=CC=CC(=CC=CC=C(C=CC=C(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C)C)C)C -RETENTIONTIME: -CCS: 308.6278 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -89.0211 90 -119.0306 50 -179.04871 60 -239.1723 110 -283.16479 510 -323.0903 60 -327.15601 1000 -328.15601 60 -369.15839 50 -651.25812 240 - -NAME: CUDA* (internal standard) -PRECURSORMZ: 339.2666 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36N2O3 -Ontology: -INCHIKEY: HPTJABJPZMULFH-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCN=C(O)NC1CCCCC1 -RETENTIONTIME: -CCS: 212.108049 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -214.1825 290 -240.16209 220 -339.2674 1000 - -NAME: CUDA* (internal standard) -PRECURSORMZ: 339.2666 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36N2O3 -Ontology: -INCHIKEY: HPTJABJPZMULFH-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCN=C(O)NC1CCCCC1 -RETENTIONTIME: -CCS: 212.108049 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003504; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -196.17101 60 -214.1819 1000 -240.1615 360 -339.2663 60 - -NAME: CUDA* (internal standard) -PRECURSORMZ: 339.2666 -PRECURSORTYPE: [M-H]- -FORMULA: C19H36N2O3 -Ontology: -INCHIKEY: HPTJABJPZMULFH-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCN=C(O)NC1CCCCC1 -RETENTIONTIME: -CCS: 212.108049 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003505; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -214.1819 1000 - -NAME: Curcumin -PRECURSORMZ: 367.1193 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: VFLDPWHFBUODDF-FCXRPNKRSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 228.7768835 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003512; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -149.0593 600 -173.0591 420 -217.05029 1000 -311.17059 90 -367.11609 190 - -NAME: Curcumin -PRECURSORMZ: 367.1193 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: VFLDPWHFBUODDF-FCXRPNKRSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 228.7768835 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -134.0379 710 -149.0621 1000 -158.0385 100 -159.0365 60 -173.0611 400 -202.03191 80 -217.0535 160 -311.16589 300 - -NAME: Curcumin -PRECURSORMZ: 367.1193 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O6 -Ontology: -INCHIKEY: VFLDPWHFBUODDF-FCXRPNKRSA-N -SMILES: O=C(C=CC1=CC=C(O)C(OC)=C1)CC(=O)C=CC2=CC=C(O)C(OC)=C2 -RETENTIONTIME: -CCS: 228.7768835 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -134.03729 1000 -158.039 220 -183.013 140 -311.17111 110 - -NAME: curvularin -PRECURSORMZ: 291.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003521; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -291.12241 1000 - -NAME: curvularin -PRECURSORMZ: 291.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -123.0441 90 -203.1407 70 -247.1321 100 -291.12311 1000 - -NAME: curvularin -PRECURSORMZ: 291.1244 -PRECURSORTYPE: [M-H]- -FORMULA: C16H20O5 -Ontology: -INCHIKEY: VDUIGYAPSXCJFC-UHFFFAOYSA-N -SMILES: O=C1OC(C)CCCCCC(=O)C=2C(O)=CC(O)=CC2C1 -RETENTIONTIME: -CCS: 174.674065 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -105.0331 420 -106.0383 130 -121.0292 60 -121.0619 60 -122.0345 100 -123.0434 1000 -146.03571 70 -147.00459 140 -147.0359 70 -148.01579 90 -149.022 310 -159.0425 100 -160.05321 50 -161.0244 490 -162.0289 220 -175.0397 160 -176.05479 100 -190.026 490 -191.0312 170 -203.0327 240 -203.1414 100 -204.0392 230 -235.13409 50 - -NAME: DACTINOMYCIN -PRECURSORMZ: 1253.6151 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: -INCHIKEY: RJURFGZVJUQBHK-IIXSONLDSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1253.61316 1000 - -NAME: DACTINOMYCIN -PRECURSORMZ: 1253.6151 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: -INCHIKEY: RJURFGZVJUQBHK-IIXSONLDSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -1253.61975 1000 - -NAME: DACTINOMYCIN -PRECURSORMZ: 1253.6151 -PRECURSORTYPE: [M-H]- -FORMULA: C62H86N12O16 -Ontology: -INCHIKEY: RJURFGZVJUQBHK-IIXSONLDSA-N -SMILES: O=C1C(N)=C(C(O)=NC2C(O)=NC(C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(=O)OC2C)C(C)C)C(C)C)C4=NC5=C(OC4=C1C)C(=CC=C5C(O)=NC6C(O)=NC(C(=O)N7CCCC7C(=O)N(C)CC(=O)N(C)C(C(=O)OC6C)C(C)C)C(C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003543; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -506.25989 100 -698.29053 50 -746.34692 180 -829.3833 330 -1122.52612 50 -1253.61206 1000 - -NAME: Daidzein -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.0489 1000 - -NAME: Daidzein -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -253.0489 1000 - -NAME: Daidzein -PRECURSORMZ: 253.0506 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O4 -Ontology: -INCHIKEY: ZQSIJRDFPHDXIC-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 158.7776973 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003549; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -41.0031 140 -65.0025 80 -77.0386 90 -89.038 110 -91.0178 1000 -104.0249 120 -117.032 100 -132.01981 840 -133.0282 540 -135.0072 200 -167.04829 110 -169.0634 90 -180.0563 270 -182.03529 70 -195.0437 460 -196.05119 150 -208.05119 500 -209.05721 70 -223.0379 710 -224.0451 200 -251.0329 60 -253.0479 130 - -NAME: Daidzin -PRECURSORMZ: 415.1031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O9 -Ontology: -INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.1900928 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003559; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -253.0527 190 -415.10559 1000 - -NAME: Daidzin -PRECURSORMZ: 415.1031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O9 -Ontology: -INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.1900928 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003560; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -116.2526 80 -176.31551 180 -252.0407 850 -253.06081 210 -254.0498 110 -316.43491 70 -319.49701 80 -415.0983 1000 - -NAME: Daidzin -PRECURSORMZ: 415.1031 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O9 -Ontology: -INCHIKEY: KYQZWONCHDNPDP-QNDFHXLGSA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.1900928 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003561; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -103.5515 130 -132.0202 130 -195.0558 50 -196.9837 110 -208.06239 70 -223.035 230 -224.04449 150 -251.03999 140 -252.0477 1000 - -NAME: DANTHRON -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003562; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -146.98309 70 -192.9895 60 -239.0341 1000 - -NAME: DANTHRON -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -146.98531 110 -211.0399 210 -239.03481 1000 - -NAME: DANTHRON -PRECURSORMZ: 239.035 -PRECURSORTYPE: [M-H]- -FORMULA: C14H8O4 -Ontology: -INCHIKEY: QBPFLULOKWLNNW-UHFFFAOYSA-N -SMILES: O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=CC=CC13 -RETENTIONTIME: -CCS: 152.6107637 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -43.0023 70 -74.9926 60 -91.0192 180 -104.9995 50 -139.0563 120 -144.019 50 -146.9816 60 -154.04221 80 -165.035 80 -167.05051 350 -182.0369 290 -183.0358 50 -183.0426 180 -193.0229 80 -210.0274 160 -211.03931 1000 -211.14191 60 -239.0358 160 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.373 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003574; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -637.36877 1000 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.373 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003575; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -535.34497 100 -579.33118 60 -637.37769 1000 - -NAME: Decahydrogambogic Acid -PRECURSORMZ: 637.373 -PRECURSORTYPE: [M-H]- -FORMULA: C38H54O8 -Ontology: -INCHIKEY: ZZGVJHSBRGZEML-UHFFFAOYSA-N -SMILES: O=C(O)C(C)CCC12OC(C)(C)C3CC(CC4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CCC(C)C)(C)CCCC(C)C)C2O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003576; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -113.0613 100 -161.8831 60 -270.50269 50 -311.1311 240 -333.2532 50 -359.2225 50 -409.20471 310 -437.26959 630 -465.26611 70 -508.30991 60 -517.33972 90 -535.34302 1000 -561.32471 100 -579.33893 270 -594.39447 60 -637.37433 260 - -NAME: deferrioxamine E -PRECURSORMZ: 599.341 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -181.09821 70 -199.1082 90 -399.22391 180 -599.33929 1000 - -NAME: deferrioxamine E -PRECURSORMZ: 599.341 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003581; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -98.025 180 -155.1188 90 -163.0872 80 -181.09801 620 -199.10831 670 -217.1192 300 -399.22421 770 -599.33911 1000 - -NAME: deferrioxamine E -PRECURSORMZ: 599.341 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O9 -Ontology: -INCHIKEY: NHKCCADZVLTPPO-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 268.1231606 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003582; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.0301 60 -82.0294 60 -98.0248 860 -136.077 130 -153.1022 150 -155.11971 130 -161.07111 60 -163.0876 230 -179.08211 110 -181.09801 1000 -183.11301 80 -199.1093 210 -217.1181 170 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.1083 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: -INCHIKEY: AVIRMQMUBGNCKS-XQRVVYSFSA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003589; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -289.10791 1000 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.1083 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: -INCHIKEY: AVIRMQMUBGNCKS-XQRVVYSFSA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003590; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -123.043 110 -149.0204 70 -175.0405 210 -201.12621 70 -203.1055 60 -245.11749 210 -289.10739 1000 - -NAME: dehydrocurvularin -PRECURSORMZ: 289.1083 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O5 -Ontology: -INCHIKEY: AVIRMQMUBGNCKS-XQRVVYSFSA-N -SMILES: O=C1C=CCCCC(OC(=O)CC=2C=C(O)C=C(O)C12)C -RETENTIONTIME: -CCS: 174.9612179 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003591; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -105.0324 100 -105.0741 140 -117.0374 100 -120.0523 60 -121.0256 80 -122.0333 60 -123.0441 390 -131.05051 190 -132.0571 70 -133.0338 60 -136.05161 60 -143.0495 60 -145.05029 80 -147.0417 70 -148.0132 250 -149.02139 80 -161.02409 450 -162.0325 130 -172.0587 60 -174.0367 60 -175.03889 1000 -187.04201 70 -188.0517 60 -189.05099 290 -201.06059 90 -201.1223 80 -203.10609 80 -215.02811 50 -229.04649 70 -265.46301 110 -282.40759 70 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.344 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003598; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -383.21921 60 -583.34619 1000 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.344 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003599; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -199.106 90 -237.12 60 -264.6875 80 -265.1203 80 -323.2103 90 -365.2175 380 -382.2695 80 -383.22729 1000 -385.19781 70 -583.33929 700 - -NAME: dehydroxynocardamine -PRECURSORMZ: 583.344 -PRECURSORTYPE: [M-H]- -FORMULA: C27H48N6O8 -Ontology: -INCHIKEY: ABHHIGWFFMCQOC-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(O)=NCCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 259.9493401 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003600; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -100.0411 70 -116.4716 60 -125.3309 120 -129.04379 100 -131.87421 50 -136.075 100 -137.024 110 -149.9055 180 -155.1212 190 -162.95731 300 -163.0838 390 -163.5545 90 -178.08701 120 -181.0985 1000 -181.5153 80 -182.09801 280 -183.1115 380 -194.1051 100 -195.11259 220 -198.1138 160 -198.4678 210 -201.1123 130 -208.8708 90 -222.1382 170 -225.34109 70 -229.0934 90 -237.1265 230 -250.9173 50 -265.12109 540 -268.71869 100 -272.0484 170 -278.13541 150 -320.19101 60 -348.1911 110 -365.21951 200 -366.5029 50 -384.22971 100 -412.0119 60 -421.5603 110 -437.37909 380 -509.09061 100 -535.9259 60 -541.03662 140 - -NAME: Deoxyguanylic acid -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: -INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O -RETENTIONTIME: -CCS: 170.380721 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -78.9593 660 -96.9692 60 -195.00591 60 -346.05469 1000 - -NAME: Deoxyguanylic acid -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: -INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O -RETENTIONTIME: -CCS: 170.380721 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003602; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -78.9593 1000 -96.9695 140 -150.0416 160 -195.00591 90 - -NAME: Deoxyguanylic acid -PRECURSORMZ: 346.0558 -PRECURSORTYPE: [M-H]- -FORMULA: C10H14N5O7P -Ontology: -INCHIKEY: LTFMZDNNPPEQNG-KVQBGUIXSA-N -SMILES: O=P(O)(O)OCC1OC(N2C=NC=3C(O)=NC(=N)NC32)CC1O -RETENTIONTIME: -CCS: 170.380721 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003603; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -78.9592 1000 -96.9695 170 -133.015 200 -150.04089 100 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -41.998 920 -94.0283 340 -136.03751 100 -184.0594 1000 -227.0643 330 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003608; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -41.9979 1000 -66.0341 150 -94.0284 580 -136.0387 70 -184.05901 100 - -NAME: Deoxyuridine -PRECURSORMZ: 227.0673 -PRECURSORTYPE: [M-H]- -FORMULA: C9H12N2O5 -Ontology: -INCHIKEY: MXHRCPNRJAMMIM-SHYZEUOFSA-N -SMILES: O=C1N=C(O)C=CN1C2OC(CO)C(O)C2 -RETENTIONTIME: -CCS: 149.6603795 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003609; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -41.998 1000 -66.0338 210 -94.0283 60 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3234 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003613; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -104.7574 140 -159.10139 100 -174.66499 130 -309.1662 100 -316.57169 80 -357.2121 50 -399.20721 70 -423.03351 50 -427.177 60 -441.23721 60 -442.42181 50 -492.93439 70 -585.32941 1000 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3234 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003614; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 47 -105.0694 50 -108.935 50 -111.41 110 -115.2643 190 -124.0271 110 -144.0903 80 -162.01019 70 -168.0704 60 -178.9247 70 -181.2818 70 -185.0889 180 -197.0854 130 -199.10741 310 -208.8942 60 -217.1223 50 -223.99519 70 -230.8131 60 -297.1925 70 -299.45621 110 -338.62561 60 -342.62161 110 -347.1713 70 -359.58081 60 -362.83029 50 -367.19861 100 -374.4892 110 -376.89059 130 -385.20901 550 -387.2326 100 -399.2359 440 -401.39301 140 -403.20361 60 -407.00381 230 -413.3399 80 -420.39951 80 -433.16019 330 -440.86899 60 -488.70789 320 -502.6723 110 -510.3573 70 -517.78369 80 -534.35089 60 -543.01691 50 -556.65088 60 -567.34772 70 -580.28772 110 -585.32593 1000 - -NAME: desmethylenylnocardamine -PRECURSORMZ: 585.3234 -PRECURSORTYPE: [M-H]- -FORMULA: C26H46N6O9 -Ontology: -INCHIKEY: SXTGVXKFOVZYIK-UHFFFAOYSA-N -SMILES: O=C1N(O)CCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CC1 -RETENTIONTIME: -CCS: 258.8995704 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003615; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 49 -102.1166 150 -111.6201 140 -132.25771 150 -134.77699 110 -136.0771 790 -142.7085 120 -148.9946 90 -155.1183 910 -161.0731 220 -165.07249 480 -167.08279 260 -173.74249 100 -179.0871 450 -181.0981 1000 -189.35139 80 -199.11481 160 -200.2047 170 -209.1288 280 -210.94791 130 -217.1132 430 -217.1521 420 -219.0031 120 -249.3688 180 -256.2594 210 -273.99609 340 -276.71631 480 -278.39581 90 -284.24191 180 -286.94781 90 -341.52029 120 -347.8334 110 -372.6734 170 -376.90079 180 -385.9715 110 -389.62311 90 -390.19049 350 -399.2222 120 -425.60071 80 -449.6398 190 -455.01349 420 -456.6554 240 -468.6825 190 -473.94669 150 -499.577 250 -501.70059 90 -502.0751 90 -524.32709 120 -527.73608 220 -585.28058 180 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1304 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.13879 50 -373.12921 1000 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1304 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -135.0816 340 -137.0612 180 -163.0719 60 -165.092 140 -209.0827 480 -282.09131 200 -285.15021 220 -297.1153 790 -329.14069 510 -373.1312 1000 - -NAME: Diffractaic Acid -PRECURSORMZ: 373.1304 -PRECURSORTYPE: [M-H]- -FORMULA: C20H22O7 -Ontology: -INCHIKEY: MIJKZXWOOXIEEU-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(=C(OC(=O)C2=C(OC)C(=C(OC)C=C2C)C)C=C1C)C -RETENTIONTIME: -CCS: 200.4592145 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003621; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -120.0564 290 -135.08099 1000 -136.05299 70 -137.061 90 -148.05409 60 -267.0657 70 -282.08789 110 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -170.1489 1000 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -41.995 90 -170.14861 1000 - -NAME: dihydrocapsaicin -PRECURSORMZ: 306.2075 -PRECURSORTYPE: [M-H]- -FORMULA: C18H29NO3 -Ontology: -INCHIKEY: XJQPQKLURWNAAH-UHFFFAOYSA-N -SMILES: OC1=CC=C(C=C1OC)CN=C(O)CCCCCCC(C)C -RETENTIONTIME: -CCS: 178.5936329 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003627; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -41.9949 1000 -58.0249 60 -170.1483 160 - -NAME: DIHYDROMUNDULETONE -PRECURSORMZ: 423.1787 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O6 -Ontology: -INCHIKEY: RMVZECFNOTWEKD-UHFFFAOYSA-N -SMILES: O=C(C=1C=C2C(OC(C)(C)C(O)C2)=CC1O)CC3=CC=C4OC(C=CC4=C3OC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -266.8027 200 -286.95761 60 -358.87149 80 -367.24771 70 -397.20541 60 -410.1842 250 -421.64319 60 -423.1785 1000 - -NAME: DIHYDROMUNDULETONE -PRECURSORMZ: 423.1787 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O6 -Ontology: -INCHIKEY: RMVZECFNOTWEKD-UHFFFAOYSA-N -SMILES: O=C(C=1C=C2C(OC(C)(C)C(O)C2)=CC1O)CC3=CC=C4OC(C=CC4=C3OC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -145.0946 50 -163.88811 110 -193.07291 270 -194.28169 130 -231.5909 70 -293.17609 170 -297.14941 160 -303.05939 120 -311.16559 50 -339.17041 90 -354.0947 210 -358.70291 120 -361.1373 1000 -369.12119 210 -390.13751 240 -394.647 70 -395.1759 150 -409.1575 190 -410.16769 520 -423.11591 250 - -NAME: DIHYDROMUNDULETONE -PRECURSORMZ: 423.1787 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O6 -Ontology: -INCHIKEY: RMVZECFNOTWEKD-UHFFFAOYSA-N -SMILES: O=C(C=1C=C2C(OC(C)(C)C(O)C2)=CC1O)CC3=CC=C4OC(C=CC4=C3OC)(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003636; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -100.914 300 -138.36189 110 -142.90331 440 -148.01489 410 -168.25301 160 -183.01221 170 -183.99699 410 -187.0697 380 -189.0959 110 -189.1748 160 -192.0715 760 -197.0191 140 -215.4747 110 -218.9695 320 -220.0797 200 -232.9879 180 -254.06129 110 -259.03369 140 -287.7619 60 -289.48099 300 -294.76959 50 -327.59 120 -337.10739 170 -338.09698 260 -339.12271 80 -339.9794 220 -353.15469 260 -354.09509 360 -355.08771 330 -360.1463 170 -361.15579 1000 -361.76291 130 - -NAME: Diosmetin -PRECURSORMZ: 299.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003640; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0325 280 -299.0567 1000 - -NAME: Diosmetin -PRECURSORMZ: 299.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003641; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03339 1000 -299.0589 100 - -NAME: Diosmetin -PRECURSORMZ: 299.0568 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: MBNGWHIJMBWFHU-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=C(O)C3 -RETENTIONTIME: -CCS: 168.7791022 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003642; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -107.0121 530 -109.9994 710 -120.0182 100 -121.0336 80 -123.0056 70 -126.6463 50 -129.93069 50 -132.0159 210 -133.0323 440 -134.0352 280 -137.9946 220 -138.8102 110 -140.5331 70 -142.0387 70 -148.015 150 -149.9919 100 -151.0015 980 -164.93179 70 -165.9902 120 -171.0573 60 -174.0313 120 -182.0309 80 -183.03951 230 -184.0575 80 -199.0383 280 -199.42799 60 -200.0385 90 -200.8887 70 -210.0325 110 -211.0358 350 -212.049 120 -213.0139 50 -215.02209 60 -227.0378 1000 -250.755 80 -255.02879 160 -256.04019 440 -261.57819 80 -283.008 180 -284.03149 850 - -NAME: Diosmin -PRECURSORMZ: 607.1687 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003649; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05649 260 -607.16852 1000 - -NAME: Diosmin -PRECURSORMZ: 607.1687 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003650; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.05551 1000 -607.16779 220 - -NAME: Diosmin -PRECURSORMZ: 607.1687 -PRECURSORTYPE: [M-H]- -FORMULA: C28H32O15 -Ontology: -INCHIKEY: GZSOSUNBTXMUFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)=CC(O)=C12)C=5C=CC(OC)=C(O)C5 -RETENTIONTIME: -CCS: 228.0225004 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003651; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.03311 590 -299.05679 1000 - -NAME: Dipteryxin -PRECURSORMZ: 313.072 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003655; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -298.05029 230 -313.07159 1000 - -NAME: Dipteryxin -PRECURSORMZ: 313.072 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003656; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -283.02521 170 -298.048 1000 -313.07071 150 - -NAME: Dipteryxin -PRECURSORMZ: 313.072 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14O6 -Ontology: -INCHIKEY: BSXFDHHTXOAUGB-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=C(O)C(O)=C(OC)C=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 189.812428 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003657; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -106.0029 120 -110.3422 60 -133.9969 150 -141.03059 50 -143.04961 140 -154.0414 70 -155.0504 450 -161.9929 170 -167.04581 200 -171.0426 160 -182.0345 190 -183.0437 400 -199.0374 460 -211.03951 330 -226.01961 50 -227.03349 1000 -237.017 50 -238.0323 70 -239.033 140 -254.0183 70 -255.03 370 -283.02429 230 -298.03741 80 -312.98569 60 - -NAME: echinacoside -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003658; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -785.24829 1000 - -NAME: echinacoside -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003659; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0239 130 -623.21667 140 -785.24878 1000 - -NAME: echinacoside -PRECURSORMZ: 785.251 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O20 -Ontology: -INCHIKEY: FSBUXLDOLNLABB-ISAKITKMSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(CO)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 248.755812 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003660; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -89.0248 80 -133.02921 80 -135.04379 50 -161.0244 1000 -623.2179 510 -785.24792 230 - -NAME: epicatechin gallate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003664; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -125.0238 120 -169.01421 1000 -245.0795 50 -271.05939 80 -289.0708 720 -441.08151 810 - -NAME: epicatechin gallate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003665; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -124.0164 70 -125.0241 290 -169.01421 1000 -245.08099 110 -289.07101 470 - -NAME: epicatechin gallate -PRECURSORMZ: 441.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O10 -Ontology: -INCHIKEY: LSHVYAFMTMFKBA-TZIWHRDSSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 202.3428546 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003666; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -97.0279 60 -109.0293 160 -123.0456 110 -124.0158 210 -125.0242 1000 -151.0376 60 -169.01401 420 -203.0675 80 - -NAME: Epigallocatechin-3-Monogallate -PRECURSORMZ: 457.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003670; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.0238 110 -169.01379 1000 -305.06641 100 -457.07541 240 - -NAME: Epigallocatechin-3-Monogallate -PRECURSORMZ: 457.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003671; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.024 280 -169.0137 1000 -305.06549 90 - -NAME: Epigallocatechin-3-Monogallate -PRECURSORMZ: 457.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C22H18O11 -Ontology: -INCHIKEY: WMBWREPUVVBILR-WIYYLYMNSA-N -SMILES: O=C(OC1CC=2C(O)=CC(O)=CC2OC1C3=CC(O)=C(O)C(O)=C3)C4=CC(O)=C(O)C(O)=C4 -RETENTIONTIME: -CCS: 201.529803 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003672; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -125.0239 1000 -161.0235 50 -169.0132 430 - -NAME: eriocitrin -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003679; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -459.11389 110 -595.16498 1000 - -NAME: eriocitrin -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003680; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -135.0443 70 -151.00391 220 -287.05481 70 -459.11279 440 -595.16443 1000 - -NAME: eriocitrin -PRECURSORMZ: 595.1668 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O15 -Ontology: -INCHIKEY: OMQADRGFMLGFJF-GDRLQRQZSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.6318465 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0136 80 -135.0446 460 -151.0031 1000 -287.0542 50 -459.11209 120 - -NAME: ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate -PRECURSORMZ: 232.0625 -PRECURSORTYPE: [M-H]- -FORMULA: C12H11NO4 -Ontology: -INCHIKEY: STEQTZOENAMHLZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(=O)C(=O)NC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003690; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -112.9108 50 -120.9397 140 -124.0428 100 -158.0247 880 -164.9234 140 -184.9476 50 -186.0179 310 -232.05991 1000 - -NAME: ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate -PRECURSORMZ: 232.0625 -PRECURSORTYPE: [M-H]- -FORMULA: C12H11NO4 -Ontology: -INCHIKEY: STEQTZOENAMHLZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(=O)C(=O)NC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003691; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -102.0319 150 -158.0247 1000 -160.04491 100 - -NAME: ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate -PRECURSORMZ: 232.0625 -PRECURSORTYPE: [M-H]- -FORMULA: C12H11NO4 -Ontology: -INCHIKEY: STEQTZOENAMHLZ-UHFFFAOYSA-N -SMILES: O=C(OCC)C1C(=O)C(=O)NC=2C=CC=CC21 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003692; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -102.0334 1000 -111.4032 70 -116.3567 180 -127.9213 50 -130.02589 260 -130.86839 60 -132.04559 100 -141.87019 70 -145.39709 50 -158.02229 550 -166.862 80 -171.68359 100 -208.28551 150 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003696; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -147.04359 120 -149.0195 50 -191.0343 340 -193.0867 130 -195.064 230 -237.0759 1000 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003697; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -103.0553 150 -105.0336 130 -119.0489 60 -123.0438 360 -147.04491 1000 -149.02521 150 -151.0739 80 -165.0528 70 -191.035 930 -193.0851 210 -195.06551 890 -221.04691 140 -237.0753 80 - -NAME: ethyl 2-(2-acetyl-3,5-dihydroxyphenyl)acetate -PRECURSORMZ: 237.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C12H14O5 -Ontology: -INCHIKEY: TURXCFUGBPBPRS-UHFFFAOYSA-N -SMILES: O=C(OCC)CC=1C=C(O)C=C(O)C1C(=O)C -RETENTIONTIME: -CCS: 159.8819759 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003698; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -101.8937 50 -102.0448 60 -103.0544 370 -105.0331 1000 -107.0107 280 -109.0327 60 -113.021 100 -119.0484 220 -121.0268 80 -121.0648 100 -121.4143 160 -122.0356 400 -123.044 580 -129.03101 90 -132.0562 50 -145.02361 70 -146.0361 150 -147.0063 240 -147.03979 120 -149.0213 180 -153.854 130 -171.15649 50 -190.0264 60 -229.636 50 - -NAME: eudesmin -PRECURSORMZ: 385.1657 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O6 -Ontology: -INCHIKEY: PEUUVVGQIVMSAW-RZTYQLBFSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 198.0652232 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003699; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -235.0889 50 -385.1311 1000 -385.17831 200 - -NAME: eudesmin -PRECURSORMZ: 385.1657 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O6 -Ontology: -INCHIKEY: PEUUVVGQIVMSAW-RZTYQLBFSA-N -SMILES: O(C1=CC=C(C=C1OC)C2OCC3C(OCC23)C4=CC=C(OC)C(OC)=C4)C -RETENTIONTIME: -CCS: 198.0652232 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003700; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5153 -25.1341 60 -25.2285 60 -25.2576 50 -25.2838 60 -25.3356 60 -25.4945 60 -25.5813 80 -25.6471 80 -25.6596 50 -25.7121 70 -25.7297 60 -25.8342 60 -25.84 70 -25.9764 70 -26.0413 70 -26.283 60 -26.3116 50 -26.3493 50 -26.3767 60 -26.4063 50 -26.4793 50 -26.4829 50 -26.5678 70 -26.5889 50 -26.6449 60 -26.776 70 -26.7981 70 -26.9546 70 -26.9733 60 -26.985 60 -27.0071 60 -27.0119 60 -27.0523 60 -27.1026 50 -27.3027 50 -27.3622 60 -27.3773 50 -27.4766 60 -27.4977 60 -27.5491 50 -27.6123 80 -27.7438 50 -27.7931 60 -27.816 50 -27.9273 50 -27.9385 70 -28.0078 60 -28.0141 60 -28.035 60 -28.1277 80 -28.167 70 -28.1848 60 -28.2847 90 -28.4166 130 -28.775 60 -28.8023 70 -28.8524 60 -28.8887 50 -28.9016 50 -28.907 50 -29.0025 60 -29.0124 50 -29.1 70 -29.1173 50 -29.126 60 -29.1663 60 -29.1868 50 -29.2249 50 -29.2719 50 -29.2878 70 -29.3964 100 -29.4087 50 -29.5831 90 -29.5982 60 -29.6905 70 -29.7332 50 -29.7855 60 -29.8318 50 -29.8423 60 -29.8744 60 -29.9496 80 -30.005 50 -30.0283 80 -30.0659 50 -30.0874 50 -30.1034 60 -30.1909 60 -30.2168 60 -30.3303 70 -30.3365 60 -30.4015 90 -30.6449 50 -30.701 80 -30.7639 80 -30.8241 60 -31.0327 60 -31.0518 60 -31.1436 70 -31.1859 70 -31.3745 60 -31.4182 80 -31.4687 60 -31.4907 50 -31.5119 70 -31.5225 60 -31.6462 50 -31.7246 60 -31.826 50 -31.9168 70 -31.9602 60 -31.9653 50 -31.9694 80 -31.9905 50 -32.0953 60 -32.1369 50 -32.2112 70 -32.2213 70 -32.384 60 -32.4719 50 -32.498 50 -32.5023 60 -32.531 70 -32.6718 80 -32.7179 50 -32.7402 100 -32.8369 60 -32.966 50 -32.9739 60 -32.9806 60 -33.0496 80 -33.1392 60 -33.2147 60 -33.2644 70 -33.3111 60 -33.4021 60 -33.4377 50 -33.4527 70 -33.5298 60 -33.5882 50 -33.6734 70 -33.8124 70 -33.943 60 -34.0063 60 -34.0627 60 -34.1424 60 -34.2191 70 -34.2408 70 -34.3073 60 -34.4635 60 -34.5134 50 -34.5259 80 -34.6372 50 -34.6981 50 -34.7214 90 -34.8339 60 -34.8607 50 -34.8638 50 -34.8663 70 -34.9009 60 -35.0199 70 -35.0266 60 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181.0508 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: -INCHIKEY: QUCZMUVAQHIOID-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C -RETENTIONTIME: -CCS: 143.6015695 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003709; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -122.0374 1000 -137.0607 130 - -NAME: Everninic Acid -PRECURSORMZ: 181.0508 -PRECURSORTYPE: [M-H]- -FORMULA: C9H10O4 -Ontology: -INCHIKEY: QUCZMUVAQHIOID-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C(OC)C=C1C -RETENTIONTIME: -CCS: 143.6015695 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003710; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -122.0365 1000 - -NAME: Fallacinol -PRECURSORMZ: 299.0567 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003714; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -299.05649 1000 - -NAME: Fallacinol -PRECURSORMZ: 299.0567 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003715; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -256.03891 800 -299.0574 1000 - -NAME: Fallacinol -PRECURSORMZ: 299.0567 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: WJXSYUJKJSOJOG-UHFFFAOYSA-N -SMILES: O=C1C2=CC(OC)=CC(O)=C2C(=O)C3=C(O)C=C(C=C13)CO -RETENTIONTIME: -CCS: 182.4141886 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003716; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -199.03909 50 -211.0405 70 -226.0269 150 -227.0352 160 -228.0419 70 -239.0354 150 -255.0304 210 -256.03809 1000 - -NAME: Famotidine -PRECURSORMZ: 336.0377 -PRECURSORTYPE: [M-H]- 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-Ontology: -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -134.0363 1000 -149.0598 140 -160.83949 210 -178.0267 400 -193.04739 230 - -NAME: Ferulic Acid -PRECURSORMZ: 193.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003727; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.0282 90 -134.0377 1000 -160.84151 330 - -NAME: Ferulic Acid -PRECURSORMZ: 193.0505 -PRECURSORTYPE: [M-H]- -FORMULA: C10H10O4 -Ontology: -INCHIKEY: KSEBMYQBYZTDHS-HWKANZROSA-N -SMILES: O=C(O)C=CC1=CC=C(O)C(OC)=C1 -RETENTIONTIME: -CCS: 140.2856104 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003728; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -104.9409 50 -105.0313 280 -108.0565 90 -114.1446 400 -118.9376 260 -131.2982 180 -133.0289 1000 -133.23621 50 -133.38589 240 -133.4895 60 -137.41431 60 -141.3461 60 -147.8855 120 -151.7113 70 -152.9641 50 -160.84399 350 -161.23689 170 -164.1651 110 - -NAME: Fisetin -PRECURSORMZ: 285.041 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003732; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -135.0079 90 -163.0029 140 -285.0415 1000 - -NAME: Fisetin -PRECURSORMZ: 285.041 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003733; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -108.1077 60 -121.0283 300 -135.00999 1000 -148.8616 50 -163.0032 410 -213.05409 60 -229.0493 130 -242.0623 70 -246.5206 60 -257.04111 60 -285.0405 440 - -NAME: Fisetin -PRECURSORMZ: 285.041 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: XHEFDIBZLJXQHF-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC2=CC(O)=CC=C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.2534277 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003734; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -108.0152 120 -109.0281 140 -110.9091 150 -115.0542 110 -120.0205 60 -121.0298 1000 -126.6429 60 -135.00591 830 -145.0296 80 -157.02921 70 -159.04469 110 -167.0446 50 -169.024 90 -171.03841 80 -182.03461 80 -239.0302 180 - -NAME: Formononetin -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -252.0426 310 -267.06619 1000 - -NAME: Formononetin -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -223.0401 100 -251.0336 70 -252.0426 1000 -267.06549 230 - -NAME: Formononetin -PRECURSORMZ: 267.0663 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O4 -Ontology: -INCHIKEY: HKQYGTCOTHHOMP-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 164.0950615 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -91.0188 390 -104.0265 140 -132.0213 420 -135.0081 240 -167.0495 160 -180.0573 60 -195.045 990 -208.0531 60 -223.03999 1000 -224.0459 100 -251.0345 440 -252.04269 120 - -NAME: forsythoside B -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003744; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -755.23859 1000 - -NAME: forsythoside B -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003745; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0242 110 -593.20648 90 -755.23853 1000 - -NAME: forsythoside B -PRECURSORMZ: 755.2404 -PRECURSORTYPE: [M-H]- -FORMULA: C34H44O19 -Ontology: -INCHIKEY: JMBINOWGIHWPJI-UNSOMVRXSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OCC(O)(CO)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 278.8495212 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003746; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -113.0242 120 -133.0294 90 -135.045 120 -161.0244 1000 -179.0332 70 -461.16321 140 -593.2074 320 -755.23761 320 - -NAME: Fucosyltransferase V -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003750; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0452 270 -431.09769 1000 - -NAME: Fucosyltransferase V -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -269.0455 1000 -431.0976 570 - -NAME: Fucosyltransferase V -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: HSWIRQIYASIOBE-JNHRPPPUSA-N -SMILES: O=C1C=2C=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C2C(=O)C4=C(O)C=C(C=C14)C -RETENTIONTIME: -CCS: 196.2803668 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -225.0555 260 -240.0428 90 -241.0502 60 -269.0455 1000 - -NAME: Galangin -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003756; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.0455 1000 - -NAME: Galangin -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04541 1000 - -NAME: Galangin -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: VCCRNZQBSJXYJD-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 160.1673446 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 53 -41.0026 120 -41.0044 440 -63.0238 250 -63.0266 70 -65.0035 360 -65.0074 80 -67.0202 130 -68.9981 50 -77.04 1000 -80.0245 60 -80.0301 60 -83.0116 90 -91.0168 100 -101.0385 390 -107.0125 130 -108.0219 680 -115.0516 160 -115.057 190 -117.033 240 -119.047 50 -125.0362 90 -127.0541 150 -129.03551 90 -130.0387 50 -135.0062 90 -139.0551 240 -141.0318 200 -141.0706 330 -143.04649 170 -143.05099 370 -145.0282 450 -145.0551 60 -151.0513 50 -154.04111 60 -155.0442 70 -164.0098 60 -167.048 310 -169.06509 350 -171.0446 420 -185.062 50 -191.0022 100 -195.04469 490 -197.0589 80 -198.0305 110 -199.0401 100 -211.0387 530 -223.03551 120 -223.04179 120 -224.04379 70 -227.02991 60 -239.033 240 -252.03951 70 -269.04349 190 - -NAME: GAMBOGIC ACID -PRECURSORMZ: 627.2962 -PRECURSORTYPE: [M-H]- -FORMULA: C38H44O8 -Ontology: -INCHIKEY: GEZHEQNLKAOMCA-RRZNCOCZSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C -RETENTIONTIME: -CCS: 248.9310335 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003762; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -353.1777 60 -539.31152 110 -583.3064 1000 -627.29529 300 - -NAME: GAMBOGIC ACID -PRECURSORMZ: 627.2962 -PRECURSORTYPE: [M-H]- -FORMULA: C38H44O8 -Ontology: -INCHIKEY: GEZHEQNLKAOMCA-RRZNCOCZSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C -RETENTIONTIME: -CCS: 248.9310335 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003763; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -353.1777 140 -539.31622 420 -583.30737 1000 -627.29218 110 - -NAME: GAMBOGIC ACID -PRECURSORMZ: 627.2962 -PRECURSORTYPE: [M-H]- -FORMULA: C38H44O8 -Ontology: -INCHIKEY: GEZHEQNLKAOMCA-RRZNCOCZSA-N -SMILES: O=C(O)C(=CCC12OC(C)(C)C3CC(C=C4C(=O)C5=C(O)C=6C=CC(OC6C(=C5OC431)CC=C(C)C)(C)CCC=C(C)C)C2=O)C -RETENTIONTIME: -CCS: 248.9310335 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003764; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 60 -105.0684 60 -107.0497 80 -124.0126 60 -133.0661 100 -161.06129 60 -162.0659 90 -175.06689 80 -175.1104 100 -177.0555 70 -191.0717 70 -199.1125 50 -201.05209 70 -205.0578 70 -211.11549 50 -215.1458 70 -217.08299 90 -217.1169 80 -243.06261 90 -253.1217 120 -257.1199 730 -259.13449 280 -283.20569 70 -284.10172 160 -285.10849 80 -285.18491 310 -309.1868 80 -327.1937 270 -333.16449 60 -335.12909 60 -347.1286 90 -348.14301 90 -353.17389 1000 -355.1937 80 -357.18469 130 -361.17291 80 -371.1882 70 -373.18091 190 -385.1904 50 -387.18069 80 -401.17349 550 -402.1752 410 -415.18951 350 -427.18771 90 -428.20361 60 -429.23511 60 -441.20319 110 -442.20541 100 -445.16611 300 -455.21909 140 -459.1796 350 -461.19711 210 -469.2403 60 -470.24661 60 -471.24481 140 -495.31561 50 -496.33029 80 -509.2728 50 -529.28699 70 -539.31543 780 -583.29871 330 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1517 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003771; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -395.15359 1000 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1517 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -283.02509 80 -395.15131 1000 - -NAME: gamma-mangostin -PRECURSORMZ: 395.1517 -PRECURSORTYPE: [M-H]- -FORMULA: C23H24O6 -Ontology: -INCHIKEY: VEZXFTKZUMARDU-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C(=C(O)C=C2OC3=CC(O)=C(O)C(=C13)CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 212.0025818 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 27 -117.9297 60 -119.0439 90 -163.07339 70 -173.05949 80 -183.0135 150 -184.008 150 -241.0105 60 -255.0231 60 -269.04291 140 -270.0141 120 -271.0253 350 -281.04721 130 -282.34271 60 -283.02411 1000 -295.0188 80 -297.04089 240 -308.02911 50 -309.03931 230 -311.16119 80 -323.08459 50 -327.09451 50 -337.06149 70 -339.07779 80 -339.2049 70 -351.0864 730 -365.6496 190 -395.1369 150 - -NAME: Gangaleoidin -PRECURSORMZ: 411.005 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003777; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -367.01651 70 -411.00562 1000 - -NAME: Gangaleoidin -PRECURSORMZ: 411.005 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003778; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -293.987 60 -321.9787 50 -347.12891 70 -351.9924 450 -360.00751 110 -367.0155 530 -375.02811 540 -378.97641 50 -411.0047 1000 - -NAME: Gangaleoidin -PRECURSORMZ: 411.005 -PRECURSORTYPE: [M-H]- -FORMULA: C18H14Cl2O7 -Ontology: -INCHIKEY: RPHAAJGBADUATP-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C(C(=O)OC)=C(C2OC3=C(Cl)C(O)=C(Cl)C(=C13)C)C -RETENTIONTIME: -CCS: 196.7293892 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003779; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -265.99139 70 -267.978 50 -273.9975 170 -288.0192 130 -292.9729 70 -293.98361 1000 -301.99789 110 -303.99939 60 -306.9881 80 -307.9964 150 -308.98581 110 -309.99319 70 -316.01151 60 -321.9678 50 -322.97009 100 -336.9642 140 -344.97989 60 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.3068 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003783; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -557.33502 50 -601.31921 1000 -645.31952 130 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.3068 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -327.1936 70 -557.32397 210 -601.31262 1000 - -NAME: Garcinolic Acid -PRECURSORMZ: 645.3068 -PRECURSORTYPE: [M-H]- -FORMULA: C38H46O9 -Ontology: -INCHIKEY: VDSCKSOYNLTQSY-VGJPRPLGSA-N -SMILES: O=C(O)C(=CCC1(OC(C)(C)C2CCC=C3C(=O)C4=C(O)C=5C=CC(OC5C(=C4OC321)CC=C(C)C)(C)CCC=C(C)C)C(=O)O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -169.1617 60 -228.1441 50 -258.1207 70 -271.1319 120 -285.11179 100 -285.18381 200 -311.168 60 -325.17679 80 -327.19571 840 -353.17651 120 -513.3363 100 -557.32751 1000 -601.31689 200 -602.32782 270 - -NAME: geniposide -PRECURSORMZ: 387.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 244 -28.5327 50 -31.4765 60 -39.8758 50 -57.531 50 -58.352 50 -61.263 50 -66.9938 50 -67.076 60 -67.7866 50 -68.9953 90 -69.0006 80 -75.8565 50 -81.4919 60 -86.5464 50 -87.5077 50 -98.553 60 -101.0171 110 -101.0227 800 -101.0273 100 -101.042 120 -101.0535 60 -101.0664 110 -101.0871 60 -101.1029 70 -102.0255 50 -103.8152 70 -105.0376 90 -105.1876 50 -105.2703 60 -110.5317 50 -112.8212 50 -119.8077 50 -121.654 50 -123.0432 1000 -123.0486 430 -123.0725 90 -123.1079 50 -123.1316 60 -123.1629 60 -123.413 60 -123.5348 60 -126.3454 50 -134.23689 70 -136.14931 50 -138.582 50 -139.7048 50 -140.2274 50 -141.5742 50 -142.7494 50 -144.4532 60 -145.832 50 -155.61301 60 -157.09081 60 -161.0451 70 -161.91209 60 -162.5874 50 -167.1142 60 -167.4579 50 -167.8643 50 -169.2962 80 -175.3808 50 -176.99899 50 -177.4346 50 -177.45799 50 -178.41789 50 -179.0683 60 -179.96989 60 -181.5954 60 -182.7562 50 -184.6553 50 -185.00819 50 -186.89301 50 -187.0629 50 -188.9648 50 -189.4568 60 -191.0502 50 -191.1944 60 -193.05209 80 -197.8663 50 -199.5016 60 -201.0985 50 -204.1694 50 -206.50101 60 -207.0652 300 -208.67 70 -218.6573 60 -218.99541 50 -220.4492 70 -224.77831 50 -224.9375 50 -225.07249 640 -225.0824 460 -225.1208 90 -225.15421 80 -225.1716 50 -225.2115 60 -225.31171 60 -225.76649 60 -226.61729 60 -228.1926 50 -228.8504 60 -228.89281 80 -229.3877 60 -231.4182 50 -231.6937 60 -235.59959 50 -236.02451 50 -240.6749 60 -240.7412 50 -240.9541 90 -242.31 50 -243.3831 60 -243.6709 60 -244.8111 50 -245.2206 60 -250.41141 60 -250.5972 60 -250.8037 50 -252.86861 50 -255.8866 50 -257.1456 60 -257.73999 60 -259.6879 60 -260.5282 50 -260.54919 60 -262.3071 50 -262.81821 60 -263.71979 60 -265.43109 60 -265.66721 50 -266.27231 60 -266.78659 50 -267.82269 70 -268.61261 50 -268.98071 60 -270.59311 60 -275.28839 50 -278.35211 50 -282.4491 60 -283.83279 50 -284.63251 50 -287.28131 50 -287.62091 50 -288.07541 60 -288.80301 90 -288.94 50 -288.98099 60 -290.05249 50 -290.27631 60 -290.60419 60 -291.8295 60 -292.5043 60 -292.81311 50 -292.8595 50 -293.19821 50 -293.77319 50 -295.87189 60 -295.97571 60 -296.7579 60 -299.47449 60 -300.5968 60 -300.91791 70 -301.38031 60 -305.0629 50 -305.73279 50 -306.80951 60 -309.1644 60 -311.74701 70 -314.7959 60 -315.89069 50 -316.29041 50 -317.0817 50 -317.58591 60 -320.32001 50 -320.79401 50 -321.2977 60 -321.5705 60 -322.2782 60 -322.4335 50 -322.5123 60 -324.20279 50 -329.25089 50 -329.69641 60 -330.95349 70 -331.2688 50 -331.34869 50 -331.6326 50 -332.1279 60 -334.36401 50 -334.66791 60 -334.95801 60 -335.09561 60 -336.1774 60 -339.62 60 -340.0369 60 -341.10611 80 -341.19321 60 -342.62531 70 -345.78271 50 -346.0697 60 -346.28961 60 -346.61261 50 -347.5824 60 -348.35449 60 -350.9754 50 -352.9104 60 -353.78821 50 -355.1011 50 -355.84039 50 -356.94131 70 -356.96271 50 -357.34531 50 -358.1022 60 -358.746 50 -359.13541 60 -359.5563 60 -360.01819 50 -361.66611 70 -364.91611 60 -367.17609 50 -371.0451 70 -374.96271 50 -375.28049 70 -375.99301 50 -376.41449 50 -376.86359 60 -378.495 60 -378.6344 50 -378.9783 50 -379.34149 50 -380.3992 50 -380.48001 50 -380.85101 50 -381.10251 60 -382.2363 70 -383.09811 80 -384.62241 60 -384.75931 70 -386.69031 70 -386.76239 60 -386.7926 50 -386.95941 70 -387.12701 160 -387.15671 110 - -NAME: geniposide -PRECURSORMZ: 387.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003787; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -68.9929 80 -68.9976 240 -101.0186 140 -101.023 1000 -101.0489 90 -105.0284 90 -110.9711 80 -111.0024 60 -123.0426 660 -123.0496 320 -123.0831 80 -123.0961 50 -123.1181 60 -147.0419 60 -147.0488 70 -149.0605 60 -154.1685 60 -161.1925 70 -185.2901 60 -207.0632 250 -207.12959 60 -211.4254 60 -220.2784 60 -225.07739 50 -288.83331 60 -303.38831 50 -317.78659 60 -328.33759 60 -336.20959 50 -355.8074 60 - -NAME: geniposide -PRECURSORMZ: 387.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O10 -Ontology: -INCHIKEY: IBFYXTRXDNAPMM-BVTMAQQCSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13)CO -RETENTIONTIME: -CCS: 187.7081371 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003788; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 37 -55.0224 50 -68.9989 1000 -73.0249 60 -77.0378 70 -101.0192 190 -101.023 540 -101.0289 120 -101.0601 100 -101.1039 70 -105.0332 230 -106.9969 50 -111.0033 50 -114.8217 50 -115.066 50 -119.4989 50 -123.041 170 -130.177 80 -147.04111 200 -147.05099 90 -147.06281 70 -147.1015 60 -165.0493 50 -211.11169 50 -224.2971 50 -254.4445 50 -266.33929 50 -276.8356 50 -286.94531 60 -292.21799 60 -310.20499 50 -324.23871 50 -335.6489 110 -349.98489 60 -352.49438 70 -368.12131 60 -368.3056 60 -374.43951 70 - -NAME: Genistein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003795; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.04541 1000 - -NAME: Genistein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003796; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -269.0452 1000 - -NAME: Genistein -PRECURSORMZ: 269.0455 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O5 -Ontology: -INCHIKEY: TZBJGXHYKVUXJN-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 161.5037462 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003797; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 31 -41.0031 100 -41.0056 50 -63.0245 880 -65.0037 580 -77.0397 120 -89.0394 70 -91.0187 270 -105.033 130 -107.0139 200 -117.0318 120 -130.04131 50 -131.04919 80 -132.0219 510 -133.02901 1000 -134.03641 290 -135.04449 360 -143.0495 60 -154.0383 60 -155.049 90 -157.0266 80 -157.0345 60 -159.0439 290 -167.0472 50 -180.0565 140 -181.06219 50 -182.03751 60 -183.0426 100 -195.04041 60 -223.03529 60 -224.0455 60 -269.04529 100 - -NAME: genistin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003804; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03671 290 -269.0448 550 -431.0968 1000 - -NAME: genistin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -268.03711 1000 -269.04459 790 -431.0957 640 - -NAME: genistin -PRECURSORMZ: 431.0984 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O10 -Ontology: -INCHIKEY: ZCOLJUOHXJRHDI-CMWLGVBASA-N -SMILES: O=C1C(=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 196.1698697 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003806; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -132.02049 130 -195.0415 60 -211.0368 130 -239.0356 290 -240.03571 70 -267.0274 310 -268.03629 1000 -268.07571 60 -269.04309 550 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9995 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003815; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -216.9456 240 -338.98291 1000 -414.99799 60 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9995 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003816; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -216.9469 170 -323.96069 310 -338.98441 1000 - -NAME: Geodin Hydrate -PRECURSORMZ: 414.9995 -PRECURSORTYPE: [M-H]- -FORMULA: C17H14Cl2O8 -Ontology: -INCHIKEY: MYFFDMMUGIQJQM-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C(Cl)=C(C(Cl)=C1OC=2C(OC)=CC(O)=CC2C(=O)OC)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003817; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -203.99809 60 -215.9985 440 -217.9948 110 -231.99361 220 -243.99361 110 -259.98941 80 -282.9566 60 -295.96619 70 -323.9603 1000 - -NAME: gibberellic acid -PRECURSORMZ: 345.1344 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003823; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -143.086 210 -221.1329 100 -239.1433 470 -345.13351 1000 - -NAME: gibberellic acid -PRECURSORMZ: 345.1344 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003824; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -43.0189 50 -71.0502 220 -83.0499 140 -143.08591 1000 -161.0965 60 -201.1277 70 -221.13251 450 -227.10651 210 -239.1432 400 -257.15411 80 -271.09641 80 -283.13239 60 -301.1427 80 -345.1333 260 - -NAME: gibberellic acid -PRECURSORMZ: 345.1344 -PRECURSORTYPE: [M-H]- -FORMULA: C19H22O6 -Ontology: -INCHIKEY: IXORZMNAPKEEDV-OBDJNFEBSA-N -SMILES: O=C(O)C1C2C3(OC(=O)C2(C)C(O)C=C3)C4CCC5(O)C(=C)CC14C5 -RETENTIONTIME: -CCS: 183.8102282 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003825; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -71.0502 110 -83.05 80 -143.08591 1000 -221.13271 190 -227.1066 110 - -NAME: ginkgolide B -PRECURSORMZ: 423.1293 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: -INCHIKEY: SQOJOAFXDQDRGF-NNGCZKEZSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003832; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -367.1405 1000 -395.13419 100 -423.13089 280 - -NAME: ginkgolide B -PRECURSORMZ: 423.1293 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: -INCHIKEY: SQOJOAFXDQDRGF-NNGCZKEZSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003833; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -113.0245 270 -125.0241 310 -261.1496 90 -349.13211 80 -367.14111 1000 - -NAME: ginkgolide B -PRECURSORMZ: 423.1293 -PRECURSORTYPE: [M-H]- -FORMULA: C20H24O10 -Ontology: -INCHIKEY: SQOJOAFXDQDRGF-NNGCZKEZSA-N -SMILES: O=C1OC2OC34C(=O)OC5CC(C(C)(C)C)C2(C1O)C54C(O)C6OC(=O)C(C)C63O -RETENTIONTIME: -CCS: 199.7078339 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003834; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -113.0241 1000 -125.0248 800 -141.01871 70 -179.10609 60 -243.13609 50 - -NAME: ginnalin A -PRECURSORMZ: 467.0835 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003840; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -467.08591 1000 - -NAME: ginnalin A -PRECURSORMZ: 467.0835 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003841; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -467.08249 1000 - -NAME: ginnalin A -PRECURSORMZ: 467.0835 -PRECURSORTYPE: [M-H]- -FORMULA: C20H20O13 -Ontology: -INCHIKEY: IGKWMHUOBKCUQU-LTCOOKNTSA-N -SMILES: O=C(OCC1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C1O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 218.7077815 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003842; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.013 120 -123.0082 280 -124.0163 840 -125.0245 820 -151.00439 160 -168.00529 140 -169.01401 1000 -211.02541 60 -297.06131 240 -315.07281 390 -467.08389 50 - -NAME: Glutathione -PRECURSORMZ: 306.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: Peptides -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003846; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -74.0245 70 -128.034 380 -143.045 570 -146.0446 60 -160.006 220 -177.032 100 -179.0448 190 -210.0872 210 -254.07651 380 -272.08661 520 -288.06461 120 -306.07489 1000 - -NAME: Glutathione -PRECURSORMZ: 306.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003847; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -58.0292 100 -74.024 220 -86.0235 80 -99.0556 260 -127.048 60 -128.034 520 -135.0542 50 -141.06419 70 -143.0448 1000 -153.06551 70 -160.00591 160 -179.04379 150 -210.08611 140 - -NAME: Glutathione -PRECURSORMZ: 306.0765 -PRECURSORTYPE: [M-H]- -FORMULA: C10H17N3O6S -Ontology: -INCHIKEY: RWSXRVCMGQZWBV-WDSKDSINSA-N -SMILES: O=C(O)CN=C(O)C(N=C(O)CCC(N)C(=O)O)CS -RETENTIONTIME: -CCS: 165.7213611 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003848; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 38 -40.0169 120 -40.0185 460 -41.9969 160 -41.9995 370 -42.0353 70 -58.0294 1000 -66.0321 60 -68.0489 80 -70.0292 100 -71.0104 60 -72.0042 50 -72.0083 60 -74.0232 790 -74.0255 380 -82.0264 240 -84.0411 100 -84.0447 50 -85.0411 110 -86.0236 90 -86.9875 90 -87.0557 840 -97.0379 190 -99.0547 630 -101.0721 80 -102.055 80 -109.0395 290 -111.0509 70 -111.0564 60 -112.037 170 -123.0533 190 -127.0484 210 -128.0312 310 -128.0361 280 -131.0432 90 -135.05611 80 -141.0619 70 -143.0408 150 -143.04849 130 - -NAME: Glycitein -PRECURSORMZ: 283.0619 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DXYUAIFZCFRPTH-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 166.5091559 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003855; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -268.03799 380 -283.06119 1000 - -NAME: Glycitein -PRECURSORMZ: 283.0619 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DXYUAIFZCFRPTH-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 166.5091559 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003856; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -240.0426 250 -268.03769 1000 -283.0611 80 - -NAME: Glycitein -PRECURSORMZ: 283.0619 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: DXYUAIFZCFRPTH-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=C(OC)C=C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 166.5091559 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003857; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -133.02831 70 -147.006 110 -155.04649 70 -167.0488 80 -183.0448 260 -184.05161 810 -195.04671 80 -196.05209 630 -211.0394 1000 -239.03371 500 -240.04111 700 -267.03 120 -268.034 110 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.3966 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003864; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -821.4021 1000 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.3966 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003865; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -821.40118 1000 - -NAME: Glycyrrhizic Acid, Ammonium Salt -PRECURSORMZ: 821.3966 -PRECURSORTYPE: [M-H]- -FORMULA: C42H62O16 -Ontology: -INCHIKEY: LPLVUJXQOOQHMX-UHFFFAOYSA-N -SMILES: O=C(O)C1OC(OC2C(OC(C(=O)O)C(O)C2O)OC3CCC4(C)C5C(=O)C=C6C7CC(C(=O)O)(C)CCC7(C)CCC6(C)C5(C)CCC4C3(C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 244.1261022 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003866; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0246 50 -193.036 60 -351.06021 340 -821.4024 1000 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0486 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003878; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -263.04721 70 -267.04349 520 -337.04901 1000 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0486 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003879; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -252.0182 790 -263.03891 50 -267.04031 1000 -278.03351 60 -337.0444 70 - -NAME: Griseofulvic Acid -PRECURSORMZ: 337.0486 -PRECURSORTYPE: [M-H]- -FORMULA: C16H15ClO6 -Ontology: -INCHIKEY: KUTVEHNZHKAAAO-UHFFFAOYSA-N -SMILES: O=C1C=C(O)C2(OC=3C(Cl)=C(OC)C=C(OC)C3C2=O)C(C)C1 -RETENTIONTIME: -CCS: 183.6237295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003880; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -193.97861 50 -209.00211 1000 -223.01759 590 -236.99879 110 -252.0199 470 - -NAME: guajavarin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003883; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02689 380 -301.03448 130 -433.07669 1000 - -NAME: guajavarin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003884; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02399 100 -300.02689 1000 -301.03448 250 -433.07611 260 - -NAME: guajavarin -PRECURSORMZ: 433.0776 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O11 -Ontology: -INCHIKEY: PZZRDJXEMZMZFD-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 215.6517048 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003885; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -151.0033 80 -227.0329 50 -243.0293 190 -255.0295 430 -271.02441 1000 -272.02802 60 -300.02701 490 -301.0336 50 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0402 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003892; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.04041 120 -344.03839 1000 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0402 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003893; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -78.9583 300 -133.0139 130 -150.04041 1000 -344.03799 640 - -NAME: Guanosine cyclic monophosphate -PRECURSORMZ: 344.0402 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12N5O7P -Ontology: -INCHIKEY: ZOOGRGPOEVQQDX-UUOKFMHZSA-N -SMILES: O=P1(O)OCC2OC(N3C=NC=4C(O)=NC(=N)NC43)C(O)C2O1 -RETENTIONTIME: -CCS: 169.0791499 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003894; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -78.9581 800 -96.968 60 -107.0346 80 -108.0187 210 -133.0139 1000 -150.04041 530 - -NAME: Harpagoside -PRECURSORMZ: 493.1715 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -89.0215 70 -89.0285 50 -103.0541 100 -119.0333 50 -147.0453 1000 -165.0511 90 -179.06059 50 -183.0611 50 -345.11401 140 - -NAME: Harpagoside -PRECURSORMZ: 493.1715 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -89.0229 90 -103.0549 180 -147.04559 1000 -147.0946 60 -165.0556 100 - -NAME: Harpagoside -PRECURSORMZ: 493.1715 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O11 -Ontology: -INCHIKEY: KVRQGMOSZKPBNS-FMHLWDFHSA-N -SMILES: O=C(OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C21)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 205.8432617 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -44.9992 60 -59.012 130 -97.9922 70 -103.0535 1000 -103.0585 280 -103.0789 120 -103.0976 60 -147.04491 690 -147.08949 70 -215.6489 70 -241.5092 100 -361.8797 50 - -NAME: herniarin -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003907; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -44.999 280 -45.0018 80 -86.9745 190 -86.9794 120 -130.96581 1000 -130.97009 540 -131.0201 60 -131.03081 80 -131.05341 80 -147.0446 50 -174.8199 60 -174.83211 130 -174.9556 200 -174.9991 60 - -NAME: herniarin -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003908; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -44.9976 450 -44.9996 500 -45.0191 80 -45.0411 60 -75.0827 50 -86.9745 460 -86.9776 1000 -87.0109 100 -87.0283 50 -102.9747 110 -130.9628 150 -130.972 220 -130.98241 50 -130.992 70 -132.0219 90 -138.93381 50 - -NAME: herniarin -PRECURSORMZ: 175.0401 -PRECURSORTYPE: [M-H]- -FORMULA: C10H8O3 -Ontology: -INCHIKEY: LIIALPBMIOVAHH-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(OC)C=CC2C=C1 -RETENTIONTIME: -CCS: 135.6498884 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003909; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -42.9843 180 -42.9895 100 -42.9941 80 -42.9977 50 -43.0011 130 -44.9957 240 -44.9989 1000 -45.0167 90 -45.0336 50 -45.8789 50 -46.0107 50 -53.3802 50 -86.9703 110 -86.9797 110 -86.986 100 -101.3492 60 -102.8742 60 -119.1517 50 -151.03481 50 -165.882 50 -171.6926 50 - -NAME: hirsutanone -PRECURSORMZ: 327.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003913; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -83.0502 90 -121.0291 90 -205.0869 330 -327.12329 1000 - -NAME: hirsutanone -PRECURSORMZ: 327.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003914; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -83.0504 750 -109.0292 120 -121.0292 770 -205.0867 1000 -327.1236 240 - -NAME: hirsutanone -PRECURSORMZ: 327.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O5 -Ontology: -INCHIKEY: VWHYFMQKJYFLCC-DUXPYHPUSA-N -SMILES: O=C(C=CCCC1=CC=C(O)C(O)=C1)CCC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 207.7312678 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003915; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -41.004 170 -83.0504 1000 -93.0342 230 -109.0288 100 -121.0293 800 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2286 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003922; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -101.0242 80 -345.13559 170 -415.17859 260 -577.22821 1000 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2286 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003923; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -101.0242 600 -113.023 60 -119.0342 130 -195.06641 90 -313.13089 210 -345.13461 1000 -415.17639 260 -577.23218 220 - -NAME: HYDRANGENOSIDE C -PRECURSORMZ: 577.2286 -PRECURSORTYPE: [M-H]- -FORMULA: C29H38O12 -Ontology: -INCHIKEY: GGNFGJZLCXTJLH-UHFFFAOYSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3OC(CC(=O)C3)CCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 245.7201337 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003924; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -101.0243 960 -113.0239 80 -119.0315 70 -127.0375 50 -149.05991 220 -153.0527 150 -195.0674 1000 -313.10529 130 -345.13019 100 - -NAME: Hydrocortisone -PRECURSORMZ: 361.202 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003931; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -297.146 70 -331.1893 1000 -343.186 60 - -NAME: Hydrocortisone -PRECURSORMZ: 361.202 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003932; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -125.0594 190 -189.08949 160 -282.12399 310 -297.14819 670 -313.17609 50 -315.15851 190 -331.18939 1000 -343.1817 50 -343.19189 60 - -NAME: Hydrocortisone -PRECURSORMZ: 361.202 -PRECURSORTYPE: [M-H]- -FORMULA: C21H30O5 -Ontology: -INCHIKEY: JYGXADMDTFJGBT-VWUMJDOOSA-N -SMILES: O=C1C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C2(C)CC1 -RETENTIONTIME: -CCS: 192.2139568 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003933; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -97.0625 60 -107.0471 90 -121.0606 50 -123.0775 130 -125.0568 330 -125.0609 340 -135.0771 70 -137.0589 50 -174.06129 50 -189.08971 100 -279.1366 50 -282.12341 1000 -297.14569 220 - -NAME: Azelaic acid -PRECURSORMZ: 187.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003937; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -97.0653 60 -125.0964 1000 -169.08611 90 -187.09669 700 - -NAME: Azelaic acid -PRECURSORMZ: 187.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003938; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -57.0345 150 -97.0652 380 -123.0804 240 -125.0962 1000 - -NAME: Azelaic acid -PRECURSORMZ: 187.0976 -PRECURSORTYPE: [M-H]- -FORMULA: C9H16O4 -Ontology: -INCHIKEY: BDJRBEYXGGNYIS-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCC(=O)O -RETENTIONTIME: -CCS: 143.7791184 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003939; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 23 -40.9997 50 -41.0025 240 -41.0049 60 -44.9977 70 -54.0094 260 -54.0144 60 -54.0251 60 -57.0323 150 -57.0353 680 -57.0532 60 -69.0328 180 -69.0381 130 -78.9545 80 -80.0218 90 -80.0281 130 -81.0376 60 -95.0486 1000 -95.0523 350 -97.0602 60 -97.065 380 -98.9812 60 -121.0648 60 -123.0793 120 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.1922 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF003940; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -325.1835 1000 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.1922 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF003941; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.0088 150 -183.01711 60 -325.18341 1000 - -NAME: HYDROQUINIDINE -PRECURSORMZ: 325.1922 -PRECURSORTYPE: [M-H]- -FORMULA: C20H26N2O2 -Ontology: -INCHIKEY: LJOQGZACKSYWCH-UHFFFAOYSA-N -SMILES: OC(C=1C=CN=C2C=CC(OC)=CC21)C3N4CCC(C3)C(C4)CC -RETENTIONTIME: -CCS: 187.5472597 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF003942; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.0509 60 -183.0118 1000 -184.02271 50 -197.02431 60 - -NAME: hyperoside -PRECURSORMZ: 463.0882 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: -INCHIKEY: OVSQVDMCBVZWGM-DTGCRPNFSA-N -SMILES: 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-FORMULA: C12H22O11 -Ontology: -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.2062965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004007; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0145 780 -71.0143 390 -73.0288 60 -89.025 1000 -101.0246 560 -113.0241 260 -119.0343 300 -221.0659 190 - -NAME: isomaltulose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: PVXPPJIGRGXGCY-TZLCEDOOSA-N -SMILES: OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.2062965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004008; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -43.0183 50 -55.0197 60 -59.0147 1000 -71.015 270 -85.0292 80 -89.0246 70 -101.0239 50 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004009; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.23241 1000 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004010; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -146.98779 50 -255.23151 1000 - -NAME: ISOPALMITIC ACID -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: ZONJATNKKGGVSU-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCC(C)C -RETENTIONTIME: -CCS: 192.2362687 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 504 -25.6271 60 -26.3793 60 -27.3931 50 -27.7001 60 -29.2566 60 -29.5332 50 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-126.0163 60 -126.2424 60 -126.3764 50 -126.3882 50 -127.5917 60 -127.8802 60 -127.9431 50 -128.2802 60 -128.43469 60 -128.4537 50 -128.47121 60 -128.88499 80 -129.20889 60 -129.3759 50 -129.4444 70 -129.6748 60 -130.198 60 -130.74651 70 -130.9877 90 -131.09731 60 -131.6978 60 -131.9032 140 -132.3521 50 -132.9104 90 -133.0208 60 -133.8624 50 -134.2283 60 -134.3235 80 -134.36861 70 -134.72121 50 -134.7506 60 -134.85699 60 -136.6586 50 -137.4344 50 -137.5484 50 -138.04401 50 -138.5986 80 -139.39571 50 -139.4323 60 -139.53529 60 -140.40981 60 -140.936 50 -142.14461 50 -143.0564 50 -143.23891 50 -143.89841 80 -144.0381 80 -144.2926 50 -145.048 60 -145.2666 60 -146.1232 50 -146.26601 60 -146.4781 50 -146.6376 60 -146.71381 60 -146.8661 50 -146.8933 60 -146.9826 1000 -146.9917 210 -147.01401 100 -147.0338 90 -147.04849 60 -147.0688 110 -147.1389 50 -147.8667 60 -147.895 60 -148.4668 50 -148.9792 250 -149.00929 80 -149.1123 60 -149.20911 60 -149.29449 60 -149.31171 60 -149.41949 70 -149.5368 60 -149.73061 60 -149.77271 60 -149.9537 60 -150.132 50 -150.19411 60 -150.28481 50 -150.51649 50 -150.55859 80 -151.36011 70 -151.8044 50 -151.856 50 -152.72771 50 -153.2394 60 -153.33389 60 -153.3911 90 -153.9375 50 -154.2386 60 -154.2818 60 -154.5013 60 -154.5457 50 -154.892 50 -155.6386 80 -156.28101 50 -156.72729 60 -156.85271 60 -157.3886 50 -157.45689 50 -157.55659 60 -158.40961 60 -159.2538 50 -159.4109 70 -159.5208 50 -160.7504 70 -161.8224 60 -161.99271 60 -162.3661 70 -162.9668 60 -163.1635 80 -163.3848 110 -163.5155 70 -163.58141 70 -163.8714 60 -164.5464 60 -165.4549 60 -165.54539 60 -165.9879 50 -166.2639 80 -166.4505 100 -166.86369 110 -167.0448 60 -169.29201 60 -170.3241 50 -170.8774 60 -172.1093 70 -172.5513 60 -172.5806 70 -172.8141 70 -172.86839 50 -173.06841 50 -173.1685 50 -173.6736 50 -173.8092 60 -174.649 60 -175.0831 90 -175.3287 50 -175.37711 50 -175.9288 50 -175.98579 60 -176.12151 80 -176.9082 80 -176.9382 50 -178.63319 60 -178.6835 50 -178.873 50 -178.93291 60 -179.1176 50 -179.70309 60 -179.73351 60 -180.1385 70 -180.31371 60 -180.45531 70 -180.52299 50 -181.0379 70 -181.07919 50 -181.4805 60 -181.6667 50 -182.3504 70 -183.31329 60 -183.32961 60 -183.4872 50 -184.26151 70 -184.62891 60 -184.78101 50 -186.53661 80 -186.63499 60 -186.6714 90 -186.7411 50 -187.35609 50 -187.56081 110 -187.9362 60 -188.1189 50 -188.192 60 -188.2626 50 -188.3186 50 -188.64149 60 -188.8082 60 -188.8252 60 -189.0018 60 -189.1468 90 -189.9072 60 -190.168 70 -191.25909 50 -191.76421 70 -191.8792 60 -191.9312 60 -192.55859 80 -192.8268 80 -193.2944 60 -193.8181 80 -194.3055 70 -194.459 50 -194.5788 50 -195.03641 60 -195.16901 60 -195.44031 70 -195.7231 60 -195.7928 80 -196.77361 70 -197.2778 60 -197.3871 70 -197.44051 70 -198.0076 50 -198.01759 60 -198.25591 80 -198.4633 50 -198.47569 50 -198.66969 50 -198.86971 50 -198.99319 50 -199.2314 80 -199.59219 90 -199.9543 50 -200.0461 60 -200.13741 50 -200.5928 50 -200.65331 50 -201.2309 60 -201.2809 50 -202.0585 60 -202.09779 50 -202.4402 50 -202.48109 60 -202.63831 60 -202.9256 60 -203.4986 60 -204.5455 50 -204.80721 70 -205.5209 90 -205.558 60 -205.5983 50 -206.67171 50 -207.0428 70 -207.6096 50 -207.6405 50 -207.9274 70 -208.15891 50 -208.7813 50 -211.3875 60 -212.088 60 -212.5488 50 -212.86031 90 -213.51019 70 -213.5455 60 -213.6862 50 -213.75391 70 -214.1738 70 -214.5264 60 -214.93559 50 -215.60291 50 -215.7934 70 -216.10989 50 -216.7856 60 -216.9454 110 -216.9595 60 -217.34151 50 -217.85741 50 -219.3699 60 -219.3951 80 -219.56081 50 -219.93269 60 -220.8006 50 -221.0527 50 -221.0829 50 -221.2253 60 -221.3031 60 -221.7621 50 -222.1692 60 -222.8093 60 -222.8656 50 -223.00929 60 -223.9976 70 -224.2413 70 -225.0766 60 -225.351 50 -225.6698 60 -226.4966 60 -227.28371 70 -227.6882 70 -227.895 50 -228.0132 80 -228.09219 60 -228.1339 80 -228.18469 50 -228.3168 60 -228.46561 60 -228.6162 70 -228.7411 50 -229.8696 60 -230.62469 60 -231.2415 60 -232.076 80 -232.2397 60 -234.3069 60 -234.5166 60 -236.9216 60 -237.77521 80 -237.9167 80 -238.52029 70 -239.62531 50 -240.7769 50 -241.0735 60 -241.71359 70 -243.26489 70 -243.5428 70 -244.6403 50 -245.89059 60 -246.28571 50 -246.40469 50 -247.4171 60 -247.65041 70 -247.7225 50 -247.9178 60 -247.95461 60 -248.3737 60 -249.7178 160 -249.81081 50 -250.40691 60 -250.6402 60 -251.6515 80 -251.8586 60 -251.97591 70 -252.14729 70 -252.46809 50 -252.9632 50 -253.10941 60 -253.2187 80 -253.47369 70 -253.66901 50 -253.89729 60 -254.6485 60 -255.0204 60 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004015; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -314.0423 110 -477.10251 1000 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004016; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -243.02901 90 -271.0246 100 -285.04071 70 -314.0423 640 -315.0495 120 -477.10239 1000 - -NAME: Isorhamnetin 3-galactoside -PRECURSORMZ: 477.1039 -PRECURSORTYPE: [M-H]- -FORMULA: C22H22O12 -Ontology: -INCHIKEY: CQLRUIIRRZYHHS-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(OC)C4 -RETENTIONTIME: -CCS: 216.8963493 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004017; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -199.0401 60 -215.0343 70 -227.0343 70 -242.0213 180 -243.0289 1000 -257.04449 320 -270.01639 230 -271.0239 950 -285.03931 580 -286.04691 130 -299.0192 250 -300.02579 130 -314.04211 490 -315.0502 60 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -164.01131 50 -285.0766 1000 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -83.0141 60 -107.0137 80 -108.0206 60 -136.0164 170 -151.0031 180 -164.01131 640 -243.06599 210 -270.05319 130 -285.07629 1000 - -NAME: isosakuranetin -PRECURSORMZ: 285.0768 -PRECURSORTYPE: [M-H]- -FORMULA: C16H14O5 -Ontology: -INCHIKEY: HMUJXQRRKBLVOO-AWEZNQCLSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(OC)C=C3)C1 -RETENTIONTIME: -CCS: 168.5799735 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -41.0029 80 -63.0245 400 -65.0041 520 -80.0272 360 -83.0141 220 -107.0137 260 -108.0218 1000 -136.01691 510 -151.00369 140 -159.04469 150 -164.01131 210 -186.03149 60 -227.0329 80 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004030; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -563.13959 1000 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004031; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -293.0433 360 -413.07779 290 -563.13458 1000 - -NAME: Isovitexin 2''-O-arabinoside -PRECURSORMZ: 563.1398 -PRECURSORTYPE: [M-H]- -FORMULA: C26H28O14 -Ontology: -INCHIKEY: ACRIYYKEWCXQOS-XAYOXWHSSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3OC4OCC(O)C(O)C4O)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 226.4306212 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004032; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -169.0159 80 -269.04471 50 -282.05121 80 -284.05719 80 -293.04379 1000 -311.04681 80 -341.05569 80 - -NAME: jaceidin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: -INCHIKEY: XUWTZJRCCPNNJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 -RETENTIONTIME: -CCS: 201.9514015 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004033; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -301.03381 70 -329.0293 220 -344.05289 660 -359.07651 1000 - -NAME: jaceidin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: 6-O-methylated flavonoids -INCHIKEY: XUWTZJRCCPNNJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 -RETENTIONTIME: -CCS: 201.9514015 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004034; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -258.01639 70 -286.01181 230 -301.0347 420 -314.00629 90 -329.0296 1000 -344.05301 920 -359.0755 140 - -NAME: jaceidin -PRECURSORMZ: 359.0772 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16O8 -Ontology: -INCHIKEY: XUWTZJRCCPNNJR-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(O)=C(OC)C(O)=C12)C=3C=CC(O)=C(OC)C3 -RETENTIONTIME: -CCS: 201.9514015 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -110.0003 110 -146.0343 60 -148.0145 60 -158.03481 50 -165.9904 80 -174.0316 140 -186.0305 90 -201.0186 70 -202.02699 650 -214.0256 90 -229.013 70 -230.0215 420 -241.013 70 -242.0202 80 -257.00751 70 -258.01651 700 -270.0159 70 -286.01099 1000 -301.03439 230 -314.00671 80 -329.03 70 - -NAME: kaempferol -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004045; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.0401 1000 - -NAME: kaempferol -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004046; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.03989 1000 - -NAME: kaempferol -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IYRMWMYZSQPJKC-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=CC3 -RETENTIONTIME: -CCS: 163.4159869 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004047; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 62 -41.0018 130 -41.004 120 -63.0241 410 -65.0039 400 -77.0369 70 -80.0258 50 -83.0109 50 -83.0143 150 -91.0158 50 -91.0203 60 -92.0252 150 -92.0301 60 -93.0347 1000 -95.0136 110 -105.0328 150 -107.0128 230 -108.0208 340 -109.029 160 -115.0525 80 -117.0342 660 -119.0473 70 -120.0203 60 -130.04221 130 -131.04781 160 -132.01981 70 -133.0298 520 -135.0096 60 -137.02071 80 -141.03281 60 -143.0509 400 -145.0276 250 -145.03329 60 -154.04201 100 -155.0498 150 -156.05589 150 -157.0257 80 -157.0598 60 -157.0641 60 -158.0358 190 -159.0448 430 -161.01891 50 -161.0249 140 -163.0006 80 -167.0488 160 -169.0649 50 -171.04401 170 -182.0356 120 -183.0425 150 -183.04761 120 -184.04671 60 -184.0529 80 -185.0564 160 -185.0638 60 -187.0401 260 -201.0526 60 -211.0386 300 -214.024 60 -227.0341 340 -229.04871 60 -239.0351 200 -255.0278 180 -285.03949 200 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0321 230 -417.08179 1000 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -227.03329 140 -255.0295 240 -256.0365 70 -284.0322 1000 -285.03781 220 -417.08109 600 - -NAME: Kaempferol 3-alpha-L-arabinopyranoside -PRECURSORMZ: 417.0827 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O10 -Ontology: -INCHIKEY: RNVUDWOQYYWXBJ-IEGSVRCHSA-N -SMILES: O=C1C(OC2OCC(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 194.2118837 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004053; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -227.0343 910 -255.0293 1000 -256.03589 70 -284.03 270 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004057; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -113.0238 140 -175.02409 50 -285.04001 1000 -461.07141 570 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004058; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -113.0236 90 -285.04001 1000 - -NAME: Kaempferol 3-glucuronide -PRECURSORMZ: 461.0726 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O12 -Ontology: -INCHIKEY: FNTJVYCFNVUBOL-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 213.7236997 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0137 90 -59.0158 90 -71.0138 100 -85.0288 90 -163.0034 60 -185.0598 120 -187.039 140 -211.03819 80 -213.0565 60 -227.033 100 -229.0502 530 -239.0316 60 -241.0481 50 -257.04489 230 -285.0397 1000 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004066; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0322 140 -593.14929 1000 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004067; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -255.02679 70 -284.0311 610 -285.0394 130 -593.14978 1000 - -NAME: kaempferol 7-neohesperidoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: ZEJXENDZTYVXDP-CSJHBIPPSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)=CC(O)=C12)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 239.0670965 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004068; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -227.03371 210 -255.02921 360 -256.0365 60 -284.03229 1000 -285.03961 130 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004072; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03229 80 -285.04019 250 -447.09259 1000 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004073; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -151.00369 190 -257.04541 120 -284.03241 440 -285.0401 1000 -447.09219 750 - -NAME: kaempferol 7-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: YPWHZCPMOQGCDQ-HMGRVEAOSA-N -SMILES: O=C1C(O)=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 226.9091295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -63.0232 140 -65.0022 80 -83.0136 130 -107.0138 350 -151.004 1000 -163.00391 60 -164.0103 120 -185.05969 70 -213.0564 100 -229.0506 120 -255.0287 50 -257.04541 380 -284.03229 590 -285.04041 350 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004078; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0394 120 -593.14978 1000 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004079; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03159 220 -285.0397 500 -593.14917 1000 - -NAME: kaempferol-3-O-rutinoside -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-UHFFFAOYSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004080; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.0341 170 -229.05009 90 -255.0296 380 -256.03641 50 -257.0448 80 -284.0321 990 -285.03979 1000 - -NAME: Kanakugiol -PRECURSORMZ: 343.1185 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -313.07129 1000 -328.09399 920 -343.12051 730 - -NAME: Kanakugiol -PRECURSORMZ: 343.1185 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -313.0733 1000 - -NAME: Kanakugiol -PRECURSORMZ: 343.1185 -PRECURSORTYPE: [M-H]- -FORMULA: C19H20O6 -Ontology: -INCHIKEY: LETBAZLAGJPEIM-ZHACJKMWSA-N -SMILES: O=C(C=CC=1C=CC=CC1)C2=C(O)C(OC)=C(OC)C(OC)=C2OC -RETENTIONTIME: -CCS: 202.1890124 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004095; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -171.0443 140 -227.03529 210 -255.0311 1000 -283.02991 90 - -NAME: karakin -PRECURSORMZ: 482.09 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004096; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -45.991 60 -45.9937 1000 -45.9976 120 -46.0137 60 -71.0108 100 -72.9936 70 -92.9922 90 -99.9987 50 -100.0041 70 -118.0149 100 -334.07959 50 -341.08411 160 -388.0842 410 -389.08261 90 -435.0827 190 - -NAME: karakin -PRECURSORMZ: 482.09 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004097; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -45.9935 1000 -45.9964 110 -56.0132 60 -72.9954 80 -118.0105 120 - -NAME: karakin -PRECURSORMZ: 482.09 -PRECURSORTYPE: [M-H]- -FORMULA: C15H21N3O15 -Ontology: -INCHIKEY: CNURKUNYCXCBEK-WMNSZERYSA-N -SMILES: O=C(OCC1OC(OC(=O)CCN(=O)=O)C(OC(=O)CCN(=O)=O)C(O)C1O)CCN(=O)=O -RETENTIONTIME: -CCS: 194.7861073 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004098; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -38.3372 50 -43.0857 50 -43.2265 70 -43.5155 50 -45.9931 1000 -45.9949 940 -46.0251 60 -56.0092 50 -56.0131 80 -56.0196 70 -71.0102 90 -71.0149 60 -85.0257 70 -107.656 70 -159.349 80 -250.56281 60 -379.91931 70 - -NAME: Koparin -PRECURSORMZ: 299.056 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0285 100 -299.0531 1000 - -NAME: Koparin -PRECURSORMZ: 299.056 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -200.0459 70 -240.0385 60 -284.03241 1000 -299.05511 380 - -NAME: Koparin -PRECURSORMZ: 299.056 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: SMOFGXHPWCTYQD-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(OC)=C(O)C3O -RETENTIONTIME: -CCS: 181.7321886 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -108.0205 60 -132.01961 60 -135.0081 1000 -148.0153 110 -161.0219 110 -171.04739 110 -182.036 100 -183.04311 240 -184.05299 80 -185.0226 330 -187.0416 160 -199.04041 190 -200.0498 320 -201.0125 80 -211.0377 480 -214.02431 50 -227.034 610 -239.0401 170 -240.0428 70 -255.0273 90 - -NAME: Kuwanon C -PRECURSORMZ: 421.1669 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 222.6846507 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -299.13019 50 -421.1647 1000 - -NAME: Kuwanon C -PRECURSORMZ: 421.1669 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: -CCS: 222.6846507 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -109.0282 90 -121.0294 80 -193.0887 160 -299.13141 930 -309.04291 110 -311.13159 140 -421.1676 1000 - -NAME: Kuwanon C -PRECURSORMZ: 421.1669 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O6 -Ontology: -INCHIKEY: UWQYBLOHTQWSQD-UHFFFAOYSA-N -SMILES: O=C1C2=C(O)C=C(O)C(=C2OC(C=3C=CC(O)=CC3O)=C1CC=C(C)C)CC=C(C)C -RETENTIONTIME: 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-PRECURSORMZ: 455.1722 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004169; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -411.1803 110 -455.1705 1000 - -NAME: Lobaric Acid -PRECURSORMZ: 455.1722 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004170; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -281.0806 90 -296.1055 130 -352.16849 210 -367.19141 1000 -370.1752 50 -411.18161 860 -455.172 460 - -NAME: Lobaric Acid -PRECURSORMZ: 455.1722 -PRECURSORTYPE: [M-H]- -FORMULA: C25H28O8 -Ontology: -INCHIKEY: JHEWMLHQNRHTQX-UHFFFAOYSA-N -SMILES: O=C(O)C1=C(O)C=C2OC(=O)C=3C(OC2=C1CCCCC)=CC(OC)=CC3C(=O)CCCC -RETENTIONTIME: -CCS: 237.0780787 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004171; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -133.1019 70 -257.0838 60 -267.10199 80 -281.0834 1000 -295.0994 180 -296.10699 160 -298.08789 100 -309.11459 360 -311.0983 80 -323.13461 80 -352.16931 160 -354.14871 60 - -NAME: loganic acid -PRECURSORMZ: 375.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004172; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -69.0357 110 -89.0234 50 -113.0239 90 -169.08749 140 -213.0769 630 -375.12939 1000 - -NAME: loganic acid -PRECURSORMZ: 375.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004173; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -59.0142 610 -69.0347 650 -71.0134 280 -87.011 60 -89.0247 530 -95.0494 310 -99.0441 190 -101.0235 160 -107.0488 90 -107.0541 60 -113.0242 650 -119.0326 130 -125.0595 110 -151.0752 300 -169.0874 570 -213.0759 1000 -375.12769 270 - -NAME: loganic acid -PRECURSORMZ: 375.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O10 -Ontology: -INCHIKEY: JNNGEAWILNVFFD-CDJYTOATSA-N -SMILES: O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CC(O)C3C -RETENTIONTIME: -CCS: 184.6993793 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004174; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0144 1000 -69.0352 690 -71.0141 260 -85.0275 70 -89.023 110 -95.0498 230 -107.0511 110 -109.0628 50 -113.0231 150 -151.0759 100 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004184; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -285.04031 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004185; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -133.0291 160 -151.00349 90 -285.04019 1000 - -NAME: 3',4',5,7-tetrahydroxyflavone -PRECURSORMZ: 285.0405 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O6 -Ontology: -INCHIKEY: IQPNAANSBPBGFQ-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 163.4002984 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004186; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -63.0244 60 -65.0039 150 -83.014 60 -107.0135 90 -132.02119 140 -133.0293 1000 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004190; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04041 760 -447.0925 1000 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004191; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.04041 1000 -447.09229 120 - -NAME: luteolin 4'-O-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: UHNXUSWGOJMEFO-QNDFHXLGSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC4OC(CO)C(O)C(O)C4O)=C(O)C3 -RETENTIONTIME: -CCS: 230.1683295 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004192; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -133.0294 120 -151.0038 80 -175.03951 50 -256.03671 60 -284.0325 70 -285.0405 1000 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004196; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.03989 240 -447.09259 1000 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004197; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -284.0325 220 -285.04041 1000 -327.0506 140 -357.06061 90 -447.0929 710 - -NAME: luteolin-7-glucoside -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: PEFNSGRTCBGNAN-QNDFHXLGSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 199.1743496 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004198; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -51.758 60 -121.0426 50 -133.0275 110 -134.0343 190 -151 60 -163.0047 60 -173.0294 100 -197.0173 50 -199.0312 80 -209.8576 50 -255.0249 130 -256.04749 70 -284.0379 1000 -284.1618 70 -285.04709 970 -285.1525 70 -285.388 50 -298.0459 50 -311.06641 80 -357.3735 60 - -NAME: maltotriose -PRECURSORMZ: 503.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004205; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -101.0239 260 -119.033 60 -143.03391 120 -161.0448 1000 -179.05431 310 -221.06461 110 -263.07458 80 -281.08578 80 -341.10809 140 -383.1178 160 -425.12741 100 - -NAME: maltotriose -PRECURSORMZ: 503.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004206; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -44.9984 70 -59.0145 200 -71.0131 240 -73.0289 450 -73.0311 120 -83.0124 100 -89.0238 450 -97.0285 370 -101.0238 980 -113.0227 130 -115.0386 100 -119.0332 230 -125.0204 60 -143.03281 230 -161.0446 1000 -179.05479 440 -221.0659 580 -263.07251 100 -383.11719 520 - -NAME: maltotriose -PRECURSORMZ: 503.1618 -PRECURSORTYPE: [M-H]- -FORMULA: C18H32O16 -Ontology: -INCHIKEY: FYGDTMLNYKFZSV-PXXRMHSHSA-N -SMILES: OCC1OC(OC2C(O)C(O)C(OC2CO)OC3C(O)C(O)C(O)OC3CO)C(O)C(O)C1O -RETENTIONTIME: -CCS: 206.2509152 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004207; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -43.0172 60 -43.0194 60 -44.9965 60 -59.0138 780 -71.0137 460 -71.0166 120 -73.0295 1000 -81.0325 110 -83.0138 140 -85.0274 120 -87.0101 60 -89.024 570 -97.0293 380 -101.0239 730 -113.0229 290 -119.0326 220 -221.06551 380 - -NAME: Mangiferin -PRECURSORMZ: 421.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O11 -Ontology: -INCHIKEY: AEDDIBAIWPIIBD-ZJKJAXBQSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.0031985 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004213; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -301.03329 200 -331.0477 110 -421.07791 1000 - -NAME: Mangiferin -PRECURSORMZ: 421.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O11 -Ontology: -INCHIKEY: AEDDIBAIWPIIBD-ZJKJAXBQSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.0031985 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004214; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -259.02521 130 -301.03629 1000 -331.04691 910 -403.07059 190 -421.07449 280 - -NAME: Mangiferin -PRECURSORMZ: 421.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O11 -Ontology: -INCHIKEY: AEDDIBAIWPIIBD-ZJKJAXBQSA-N -SMILES: O=C1C2=CC(O)=C(O)C=C2OC3=CC(O)=C(C(O)=C13)C4OC(CO)C(O)C(O)C4O -RETENTIONTIME: -CCS: 196.0031985 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004215; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -109.0268 60 -199.0361 60 -215.03571 60 -229.04739 50 -243.0267 60 -255.0228 80 -258.0192 440 -259.02551 720 -271.02689 580 -272.0314 1000 -274.043 90 -285.0415 260 -298.0101 130 -299.01801 60 -301.03711 850 -313.03641 80 -315.05099 60 -331.0484 160 -332.05759 80 - -NAME: Melatonin -PRECURSORMZ: 231.114 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004222; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -112.987 70 -117.0172 70 -120.9424 120 -140.95351 70 -145.0526 80 -164.9292 640 -170.92799 90 -172.88921 60 -173.07899 70 -181.5761 80 -184.9507 150 -186.94991 80 -216.09061 1000 -231.11591 420 - -NAME: Melatonin -PRECURSORMZ: 231.114 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004223; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 35 -104.9572 60 -112.9035 100 -120.284 70 -120.9395 650 -122.8881 150 -122.9347 70 -130.96671 150 -138.94521 740 -140.96069 490 -142.9422 230 -143.93919 60 -144.04601 960 -144.12601 60 -145.05029 500 -146.0943 50 -149.8885 130 -156.9527 290 -157.0475 80 -157.30409 50 -157.9729 70 -162.63921 70 -164.9222 470 -166.3179 80 -166.8662 60 -170.8679 100 -172.76221 150 -178.8741 70 -184.8757 60 -184.9395 280 -186.9399 140 -187.9276 130 -216.0937 1000 -225.4742 60 -231.056 90 -231.1093 60 - -NAME: Melatonin -PRECURSORMZ: 231.114 -PRECURSORTYPE: [M-H]- -FORMULA: C13H16N2O2 -Ontology: -INCHIKEY: DRLFMBDRBRZALE-UHFFFAOYSA-N -SMILES: OC(=NCCC1=CNC=2C=CC(OC)=CC21)C -RETENTIONTIME: -CCS: 157.8868527 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004224; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -101.9042 110 -107.0508 60 -120.9327 90 -122.9527 60 -129.9317 50 -136.96381 80 -138.9444 340 -138.99969 110 -140.94611 140 -144.04469 1000 -151.7946 150 -166.8517 110 -166.94279 70 - -NAME: Melibiose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004225; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0105 300 -71.0097 190 -89.0199 1000 -101.0197 450 -113.0191 230 -119.0295 260 -131.0296 90 -143.0305 120 -161.04021 190 -179.0511 540 -221.0609 580 - -NAME: Melibiose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004226; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -59.0106 940 -71.0102 500 -73.025 70 -89.0203 1000 -101.0203 410 -113.0187 270 -119.0275 90 -221.0623 310 - -NAME: Melibiose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: O-glycosyl compounds -INCHIKEY: DLRVVLDZNNYCBX-ABXHMFFYSA-N -SMILES: OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 175.0019393 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004227; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -43.0152 60 -59.0107 1000 -71.01 350 -85.0246 70 -89.0199 80 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004228; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -101.0234 610 -101.0316 110 -191.0359 70 -212.9632 50 -227.0899 1000 -227.104 60 -227.12869 50 -227.1492 70 -227.1696 60 -271.64349 50 -301.18021 50 -341.67929 50 -389.09601 60 -389.14029 340 -389.1821 90 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004229; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -68.9952 60 -101.0218 1000 -101.0655 60 -101.0753 60 -111.0052 60 -183.06059 70 -227.09261 300 - -NAME: methyl (1S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 389.1453 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O10 -Ontology: -INCHIKEY: XBGJTRDIWPEIMG-YVAUHRMASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1CCC3(O)C -RETENTIONTIME: -CCS: 187.060591 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004230; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 635 -26.5911 50 -28.7569 120 -34.6432 50 -37.0547 50 -38.3759 60 -42.1434 60 -43.0165 130 -43.1776 50 -47.1228 60 -48.9497 120 -52.8302 60 -53.75 50 -55.0167 90 -55.1067 60 -55.7932 60 -57.0371 50 -58.2843 50 -58.5895 50 -59.0209 50 -61.0369 50 -68.9927 150 -68.996 920 -69.0002 470 -69.0051 80 -69.0195 110 -69.0306 60 -69.0358 80 -69.0676 60 -69.8373 80 -69.9421 60 -71.0106 80 -72.3279 50 -73.1524 50 -74.468 70 -75.7159 50 -77.416 50 -78.9872 50 -79.8804 50 -79.9785 60 -81.3893 60 -81.7188 50 -82.4755 60 -82.7492 60 -83.0142 100 -83.0206 60 -85.9767 50 -86.787 60 -87.0026 50 -87.0116 60 -87.2823 50 -87.7855 60 -87.9408 60 -89.7384 50 -90.0557 60 -91.1462 60 -91.8163 60 -91.9276 70 -92.4134 50 -93.4623 50 -94.7698 60 -94.991 50 -95.4213 70 -95.6695 50 -96.9553 60 -97.8526 50 -98.5804 60 -101.0206 1000 -101.0254 600 -101.0351 60 -101.0435 90 -101.0578 100 -101.0626 60 -101.0679 220 -101.0805 70 -101.0924 110 -101.1115 80 -101.1219 60 -101.1606 70 -101.1862 90 -102.4697 50 -102.956 70 -106.7641 60 -107.0114 70 -108.1408 70 -108.3668 50 -109.022 50 -109.0717 50 -109.0959 50 -111.0042 90 -113.1562 60 -113.5322 50 -115.9102 50 -116.6396 80 -117.3773 200 -117.4121 70 -117.9968 50 -118.882 60 -119.066 60 -120.9884 70 -122.1819 50 -122.2315 50 -122.5333 50 -122.867 60 -124.0109 70 -124.9497 60 -127.6463 50 -129.2776 50 -131.088 60 -132.02589 60 -132.74229 60 -132.8089 60 -134.06129 50 -134.1048 50 -134.92509 60 -135.5808 50 -136.59241 80 -136.71091 50 -136.83299 50 -137.2142 50 -138.1125 60 -138.524 50 -138.7258 50 -139.032 50 -139.57539 50 -141.02699 60 -141.3922 60 -141.59711 70 -141.8927 60 -142.7543 60 -143.4191 60 -143.7821 50 -145.2153 60 -145.27029 70 -145.46249 50 -147.5072 50 -149.0274 80 -149.31419 50 -149.8643 60 -151.36639 70 -151.3994 60 -152.36391 60 -153.658 50 -153.8533 50 -154.4425 50 -155.18491 50 -156.6655 50 -157.0769 50 -157.2308 70 -158.4113 50 -158.7215 60 -159.39729 80 -161.257 50 -161.2715 60 -162.0441 50 -162.63319 60 -162.6768 60 -163.6832 50 -164.51379 50 -165.43649 60 -166.75439 50 -166.86951 80 -166.90359 60 -167.4263 60 -167.54201 60 -168.3855 60 -168.5538 60 -168.98309 50 -169.27 50 -169.6982 70 -170.2222 50 -170.33521 60 -170.55859 70 -171.10181 60 -172.57671 70 -173.9989 60 -174.0322 60 -174.5536 50 -175.105 50 -175.32249 50 -175.7625 50 -175.972 50 -176.01131 200 -176.04739 70 -176.43871 70 -176.453 60 -176.942 50 -177.13651 60 -177.3475 50 -178.06799 60 -181.9196 60 -182.7191 60 -183.07001 50 -183.321 50 -183.46359 60 -184.91 60 -186.0634 60 -186.70779 50 -187.386 50 -187.4968 50 -189.8578 60 -190.41431 50 -190.80051 50 -191.1658 70 -191.23421 50 -191.694 60 -192.1203 60 -192.2702 60 -192.446 60 -194.3089 50 -194.3681 50 -195.27789 60 -196.8717 50 -197.0679 60 -197.46359 60 -198.11549 60 -198.5564 50 -198.82449 60 -201.1203 50 -201.4594 50 -203.02589 50 -203.18221 60 -203.93761 50 -204.5388 50 -204.99969 70 -205.0567 50 -205.2328 70 -205.4066 50 -205.92619 60 -206.2903 60 -206.42419 60 -206.65379 60 -207.73309 50 -207.8647 60 -208.1154 50 -209.51089 60 -210.0289 50 -211.45151 60 -211.56841 60 -212.91141 60 -212.9791 70 -213.1266 50 -213.3575 60 -214.05589 50 -214.3791 70 -214.8784 50 -214.9137 60 -215.166 50 -215.51981 50 -218.1002 70 -218.3103 60 -218.36031 50 -219.1223 50 -219.36391 60 -220.1095 70 -220.6593 140 -220.7858 70 -221.7428 50 -221.99471 50 -222.30991 50 -222.3475 100 -222.3835 90 -222.722 80 -222.96201 60 -223.0889 60 -223.7429 60 -224.3214 50 -224.6192 60 -224.7155 70 -224.79111 50 -224.85429 50 -224.97231 50 -225.03371 60 -225.15041 60 -225.5567 70 -225.72369 50 -225.9433 50 -227.631 50 -228.3562 50 -228.49969 60 -229.1152 70 -229.7121 70 -230.22749 50 -230.5773 60 -231.0289 50 -232.34331 50 -233.9127 50 -234.0273 50 -234.8132 50 -234.8949 50 -234.9492 60 -235.1494 50 -235.3071 50 -235.3909 60 -237.32091 50 -237.722 50 -238.2549 60 -238.3373 70 -238.39729 60 -238.4749 80 -238.5592 50 -238.7404 50 -239.9397 80 -240.0011 60 -240.03979 80 -242.1994 50 -243.83051 60 -244.02409 70 -244.0719 50 -244.6591 50 -244.9023 50 -245.92931 50 -246.3959 80 -246.5656 50 -247.14639 60 -247.6039 80 -247.82561 60 -248.0813 70 -248.3463 70 -248.4041 60 -248.72639 70 -249.0349 50 -249.76871 60 -249.8309 60 -249.9425 60 -250.4274 60 -251.2524 60 -251.48621 50 -251.7706 50 -251.7955 60 -252.03 50 -252.1066 50 -252.22099 60 -254.16949 50 -254.8049 60 -255.636 50 -255.9108 60 -256.22021 60 -256.6618 60 -256.94989 60 -257.3808 50 -258.30969 50 -258.66391 50 -259.13589 50 -259.22281 60 -259.91849 50 -260.50491 60 -260.96701 50 -261.29959 50 -261.9635 70 -262.19159 50 -262.3743 60 -263.0986 60 -263.19821 50 -263.3382 50 -263.7659 60 -264.54691 60 -264.79019 50 -264.8439 60 -265.08539 60 -265.37741 50 -265.88651 70 -266.17499 50 -266.54379 50 -267.86209 50 -268.2608 60 -268.6647 50 -269.556 60 -270.01151 70 -271.5892 70 -273.63211 60 -274.8244 50 -274.8847 70 -275.03271 60 -275.59698 50 -277.7746 50 -277.83151 60 -278.27121 90 -278.73041 60 -279.3688 50 -280.78931 60 -280.83801 50 -281.05359 50 -282.1232 70 -282.80429 60 -283.23969 50 -283.30429 70 -283.35861 60 -283.677 50 -284.0162 80 -284.31049 60 -284.50989 50 -284.71609 60 -284.9798 60 -285.70432 60 -286.09979 60 -286.43469 50 -287.2778 50 -287.43881 60 -287.48181 60 -287.67831 50 -287.94559 60 -288.37741 60 -288.70041 70 -289.23001 50 -289.30249 50 -289.33771 50 -289.39041 70 -289.68069 50 -290.39551 70 -290.51389 50 -292.08041 70 -292.63 60 -293.95831 50 -294.97919 50 -295.21439 60 -295.2702 60 -295.4006 60 -295.44559 60 -295.57458 60 -296.5795 60 -296.69611 50 -296.7793 80 -297.0043 50 -297.2662 50 -298.00641 90 -298.0542 70 -298.62091 50 -298.70029 60 -298.74939 60 -299.30939 80 -299.73349 60 -299.85849 60 -299.98859 50 -300.48419 60 -300.85101 50 -301.0062 50 -301.29999 50 -302.27969 60 -302.61551 50 -303.004 60 -303.6893 60 -304.42831 50 -305.668 50 -305.69849 50 -306.28351 60 -306.52341 50 -306.65811 60 -307.2627 70 -307.8804 50 -308.2915 50 -308.6763 60 -308.95169 60 -309.73761 50 -310.04211 60 -310.5972 60 -310.8187 50 -310.8642 50 -312.436 50 -312.80701 50 -313.353 70 -313.39029 50 -313.64581 60 -314.09879 60 -314.25839 60 -314.30789 60 -315.65689 50 -315.9437 60 -316.02341 70 -316.27539 50 -316.46829 50 -316.97659 60 -317.29019 50 -317.51709 50 -317.77829 50 -318.69571 60 -320.44739 60 -320.63251 90 -320.67001 60 -320.70169 50 -320.88708 60 -321.52939 60 -321.60391 100 -322.15051 50 -322.37381 50 -322.74261 50 -322.79889 60 -322.99319 50 -323.84271 70 -323.97229 60 -324.17249 60 -324.36581 60 -324.93671 60 -325.06589 50 -325.11761 50 -325.55209 60 -325.60739 50 -325.6691 50 -326.35251 50 -326.52081 60 -327.53821 50 -327.9324 60 -328.0058 50 -328.1712 50 -328.7478 50 -328.8248 50 -329.12701 60 -329.24661 50 -329.60519 50 -329.69131 60 -330.03351 50 -330.14941 60 -330.2312 50 -330.65359 50 -331.3974 50 -331.82541 60 -331.9617 70 -332.12589 50 -332.50949 60 -333.09601 50 -334.6644 70 -334.73859 60 -334.86621 60 -334.92871 60 -335.69821 60 -336.2739 50 -336.72879 50 -336.9165 60 -337.0838 70 -337.60861 50 -338.46078 50 -338.81659 50 -339.02319 60 -340.14661 60 -340.28271 50 -342.22571 60 -342.5871 50 -342.7981 50 -343.29221 70 -343.64139 70 -343.76709 50 -343.93719 60 -344.7052 70 -344.84869 60 -345.13791 50 -345.17221 50 -345.34811 50 -345.5972 60 -345.92749 60 -345.9538 60 -346.2005 60 -347.41589 60 -347.48621 70 -347.95471 50 -348.98309 50 -349.66409 60 -350.7981 60 -350.8869 50 -350.9718 70 -352.29449 50 -352.5314 60 -354.20911 70 -354.47659 50 -354.58011 60 -355.4303 50 -355.49539 90 -356.08911 60 -356.6138 50 -357.41541 50 -357.55899 60 -357.59509 50 -358.5629 60 -358.7547 60 -358.95029 60 -360.10019 60 -360.50421 70 -360.5549 70 -360.70099 50 -360.78009 50 -361.96039 90 -363.12759 60 -363.82349 70 -364.0322 50 -365.50931 60 -365.60199 60 -365.8623 60 -365.91919 80 -366.41599 50 -366.974 80 -367.06131 60 -367.6564 60 -367.9628 70 -368.0116 50 -368.4025 70 -368.72711 80 -369.05939 60 -369.49551 70 -369.70181 60 -369.73969 60 -370.3071 80 -370.57761 60 -370.60541 50 -371.353 70 -372.09851 50 -373.41299 80 -374.6124 50 -374.8421 60 -374.9902 50 -375.02121 50 -375.5007 60 -375.72009 60 -376.2088 70 -376.26321 70 -376.81049 60 -377.1752 80 -377.4425 50 -377.62479 50 -378.10211 50 -379.14279 60 -379.27301 70 -379.51019 70 -379.76459 60 -379.90521 50 -379.98929 60 -380.0358 50 -380.47321 50 -381.53839 50 -382.0809 50 -383.0144 50 -383.28241 60 -383.82361 70 -384.04401 50 -385.57651 60 -386.48499 60 -387.63751 50 -388.03751 50 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004234; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.0274 100 -163.03729 220 -223.0583 70 -241.06911 60 -387.1058 90 -567.1687 1000 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004235; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -89.0229 80 -101.0227 120 -119.0472 210 -139.0376 60 -145.02679 650 -163.0376 1000 -223.0584 300 -241.07001 240 -387.1055 290 -567.1687 490 - -NAME: methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 567.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O14 -Ontology: -INCHIKEY: NQXDDVZOWBZZHN-CRSYUQHVSA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: 233.9973835 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004236; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -59.0127 160 -68.9963 50 -89.0224 50 -101.0223 170 -117.0323 190 -119.0474 440 -139.0368 60 -145.0271 1000 -163.03751 450 -169.0481 70 -223.0574 90 - -NAME: methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004237; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1205 -26.7425 70 -27.2914 50 -27.7695 60 -28.3794 80 -28.8554 100 -31.0579 60 -33.712 60 -36.5177 70 -36.6819 50 -38.0223 50 -39.7028 50 -40.3661 50 -43.0133 60 -43.5518 50 -44.9927 50 -44.9998 50 -46.8136 60 -48.4504 50 -52.9525 50 -53.0193 60 -53.0798 60 -55.234 80 -56.0419 50 -56.1631 60 -56.4953 50 -58.0387 60 -58.5335 60 -59.012 90 -59.0163 60 -59.0323 80 -59.2731 50 -59.2789 50 -61.1002 50 -61.3253 60 -61.5685 50 -63.2135 60 -64.0471 50 -64.2266 50 -65.0058 60 -65.7925 60 -68.9948 60 -68.9991 60 -69.5718 50 -70.6617 50 -71.0159 70 -71.0576 50 -71.7243 60 -71.9938 50 -72.2971 50 -72.3871 60 -72.7564 60 -73.1919 50 -73.3245 70 -73.7598 60 -73.7928 50 -74.1639 50 -74.5603 50 -74.6016 60 -74.7374 90 -74.9823 60 -76.671 60 -77.8363 50 -78.0321 60 -78.7129 50 -79.0274 60 -79.3336 80 -79.5401 50 -80.4656 50 -81.4863 50 -82.4393 60 -83.6786 60 -83.9313 50 -85.0235 60 -85.1235 50 -85.1448 70 -85.9099 80 -85.9969 60 -87.0787 50 -87.311 50 -87.3592 60 -87.5276 50 -87.5448 50 -88.6141 50 -88.8326 60 -89.021 160 -89.0382 80 -89.0581 60 -89.2215 60 -90.118 60 -90.3965 60 -91.1393 50 -91.3948 50 -91.5111 50 -91.7676 70 -92.3207 60 -92.4968 50 -92.5813 50 -92.6225 70 -92.8012 50 -93.0003 50 -93.8441 60 -94.5682 50 -95.3211 50 -95.6834 70 -97.434 50 -98.7637 60 -99.4077 60 -99.9479 60 -101.0229 1000 -101.031 370 -101.0387 110 -101.0598 130 -101.1027 60 -101.1522 70 -101.1874 60 -101.4799 50 -101.5683 60 -102.0271 60 -102.0611 50 -102.3313 50 -102.4209 70 -103.762 50 -105.8808 60 -106.0877 60 -106.7512 60 -106.8603 50 -107.6082 50 -108.6046 50 -109.3689 60 -110.0919 60 -111.9078 50 -112.5245 60 -112.5832 60 -113.0191 50 -113.0301 100 -113.6279 50 -113.7791 50 -116.7951 60 -116.8512 60 -118.6853 50 -119.0355 70 -119.1687 60 -120.3939 50 -120.4653 50 -120.6176 60 -120.6617 50 -120.7084 90 -122.0643 50 -122.759 50 -123.1563 50 -124.268 60 -124.376 50 -124.9002 50 -125.7606 50 -126.1655 70 -126.6173 50 -126.7213 60 -126.8603 60 -127.1439 60 -127.3669 50 -127.5823 70 -127.6305 60 -127.6954 50 -128.0085 60 -128.17731 60 -128.312 70 -128.45441 80 -128.7697 60 -129.4026 50 -130.0636 50 -131.07491 60 -131.5928 70 -132.1779 60 -132.3419 60 -132.4877 50 -132.8318 60 -134.0829 60 -134.7878 60 -135.77969 60 -136.07449 50 -137.3307 60 -137.4225 60 -137.83749 50 -138.7672 70 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(1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004238; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2693 -25.1282 50 -25.2259 60 -25.5852 60 -25.7937 60 -25.937 50 -26.6272 80 -26.8266 50 -26.9268 50 -27.1797 70 -27.4379 50 -27.7907 80 -28.0149 60 -28.1025 50 -28.1908 50 -28.3643 60 -28.831 60 -29.1671 50 -29.1859 60 -29.2692 60 -29.3933 50 -29.4501 60 -29.6027 60 -29.6921 60 -29.856 50 -30.0377 80 -30.0813 60 -30.1944 70 -30.4661 50 -30.7831 60 -30.962 50 -31.028 50 -31.4647 50 -31.5163 50 -31.5447 60 -32.1371 50 -32.6459 60 -33.1881 60 -33.3407 60 -33.3706 50 -33.6127 60 -33.7123 70 -33.7818 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-391.82059 60 -391.98499 80 -392.04349 60 -392.0972 80 -392.17789 100 -392.21231 60 -392.2579 70 -392.33481 90 -392.4212 90 -392.50311 60 -392.60141 60 -392.6879 60 -392.76129 70 -392.89529 60 -392.99701 80 -393.0416 60 -393.0892 70 -393.1333 60 -393.23959 60 -393.38409 110 -393.42911 70 -393.4888 50 -393.5318 60 -393.58661 90 -393.88699 50 -393.95361 100 -394.25241 60 -394.73999 50 -394.86551 70 -395.04309 50 -395.1937 80 -395.27881 50 -395.31061 70 -395.40961 110 -395.5759 60 -395.71399 70 -396.11661 50 -396.146 50 -396.23859 60 -396.4408 80 -396.64471 60 -396.7955 80 -396.82971 80 -397.05679 70 -397.12161 50 -397.3642 80 -397.4621 50 -397.58691 60 -397.66299 70 -397.94699 50 -398.23941 100 -398.42581 70 -398.53281 60 -398.58951 60 -398.63089 60 -398.7977 60 -398.9213 70 -399.0274 50 -399.09579 60 -399.4761 60 -399.5376 90 -399.61279 60 -399.65948 80 -399.8526 60 -399.90021 90 -399.9494 60 -400.11121 60 -400.35501 50 -400.5174 120 -400.72711 80 -400.81409 50 -400.86938 50 -401.07681 50 -401.12601 60 -401.16129 50 -401.24539 70 -401.43091 70 -401.5748 120 -401.65601 80 -401.776 70 -402.0011 60 -402.04099 70 -402.07309 90 -402.11111 50 -402.1424 80 -402.43011 60 -402.52231 130 -402.57819 60 -402.78629 50 -402.8844 50 -403.01019 120 -403.06161 80 -403.10199 80 - -NAME: methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 403.1246 -PRECURSORTYPE: [M-H]- -FORMULA: C17H24O11 -Ontology: -INCHIKEY: LDBMLOLBWUOZGG-DOFVRBEMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C(=CCC13O)CO -RETENTIONTIME: -CCS: 199.1598946 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004239; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 686 -25.6083 60 -29.8544 50 -30.9906 80 -38.7546 50 -39.0296 50 -39.4863 60 -40.8572 50 -42.6924 60 -43.5556 50 -44.994 50 -45.2654 70 -51.535 60 -53.9484 80 -55.161 60 -58.3517 70 -59.0099 100 -59.0136 110 -59.0181 210 -59.042 80 -59.4032 80 -60.9353 60 -61.9027 50 -62.7746 50 -64.9359 50 -65.0402 60 -65.8073 50 -66.0329 50 -67.7095 50 -68.9939 300 -68.999 1000 -69.0099 90 -69.0325 50 -69.0375 70 -69.047 60 -69.0556 70 -69.2867 70 -69.5515 60 -70.0513 70 -71.0089 120 -71.2316 60 -72.1471 60 -72.8523 50 -72.9051 50 -73.882 60 -74.2389 50 -74.7714 50 -76.2887 60 -78.2862 60 -79.931 50 -80.9644 70 -81.0899 60 -82.368 60 -82.8224 60 -83.0106 140 -85.0222 80 -89.5379 50 -91.4295 50 -91.7872 60 -92.5125 70 -93.0358 80 -93.2326 60 -93.7871 50 -95.0111 70 -95.9854 90 -96.1395 60 -96.7369 60 -98.6798 60 -99.5102 50 -100.983 60 -101.0202 420 -101.0243 150 -101.0349 80 -101.0405 60 -101.0494 50 -101.0635 90 -101.0805 50 -101.1036 70 -101.1311 60 -101.7147 70 -102.1043 50 -102.2214 60 -102.3924 60 -104.4117 60 -105.5358 60 -105.6425 50 -106.0934 50 -106.6486 60 -107.1723 60 -109.0301 110 -109.1883 50 -111.4969 50 -111.8416 50 -112.6763 60 -113.0945 50 -113.2606 60 -113.4749 50 -113.5407 70 -115.1107 60 -116.0356 70 -116.6778 50 -116.7434 50 -117.1205 60 -118.3824 60 -120.3615 60 -121.5068 50 -122.0203 60 -122.0399 70 -123.0425 80 -124.0319 50 -125.0967 50 -125.6645 50 -125.9227 60 -126.0281 50 -126.9296 70 -127.8504 50 -128.0007 60 -128.89999 80 -129.5374 60 -131.071 60 -132.73199 60 -134.03149 60 -134.1174 50 -134.14729 50 -134.37759 60 -135.9805 70 -137.19971 50 -137.2233 60 -139.0506 50 -139.7086 60 -139.895 60 -140.3103 70 -141.2518 50 -141.51871 100 -142.5488 50 -142.8027 60 -143.0434 50 -143.06821 60 -143.093 50 -143.3493 50 -143.81059 90 -144.8383 70 -144.9044 60 -145.0365 60 -145.3494 60 -145.479 60 -145.73779 70 -147.0405 60 -147.7695 50 -148.11749 60 -149.03461 50 -149.18871 50 -149.94 50 -150.0287 170 -150.0379 60 -150.8912 50 -151.16319 50 -151.4608 60 -151.75951 60 -151.91229 150 -152.02 60 -152.5385 60 -154.98621 50 -155.2874 60 -155.8069 70 -156.5891 50 -157.5986 60 -158.2074 110 -158.5466 60 -159.4641 80 -159.4986 60 -160.6628 70 -161.0206 50 -162.3988 60 -163.30949 50 -163.33791 50 -163.7715 50 -164.05659 50 -165.0529 80 -166.0713 70 -166.1273 50 -167.71359 70 -168.00079 60 -168.3468 60 -168.6058 60 -169.6044 50 -169.9406 50 -170.6577 80 -171.0715 50 -171.1674 50 -171.1933 50 -171.42841 60 -172.7663 50 -173.0264 60 -173.16949 60 -173.27609 60 -174.2556 50 -174.3416 50 -174.63721 60 -174.86481 50 -174.90739 60 -175.1508 70 -175.61639 50 -175.92081 50 -175.9767 80 -176.1071 50 -176.5419 60 -176.8781 60 -178.0157 50 -178.4465 60 -179.2028 80 -180.0314 60 -181.06461 50 -181.9464 50 -184.2186 50 -184.4837 50 -184.9272 60 -185.90919 50 -186.9447 50 -187.14751 80 -187.2133 50 -188.4097 50 -188.7014 50 -188.7823 70 -189.0112 60 -189.2709 70 -189.72839 60 -191.19299 50 -192.6394 60 -193.08611 100 -193.27431 60 -193.4489 70 -193.4931 50 -194.3588 50 -194.605 60 -195.00951 50 -195.21429 60 -195.5007 50 -195.65379 50 -196.0015 60 -196.8441 60 -197.5119 60 -197.90089 70 -198.62131 50 -199.3629 60 -200.39951 60 -201.33771 50 -203.50529 60 -204.7186 60 -205.30679 60 -205.4077 50 -205.9418 60 -206.13989 80 -206.7448 60 -206.7733 80 -206.82179 60 -207.1729 60 -207.3623 50 -207.92371 60 -208.147 50 -208.2834 50 -208.53709 50 -208.84959 60 -209.339 60 -210.64931 70 -210.7126 50 -211.851 60 -212.054 50 -212.5813 50 -213.3737 50 -213.595 50 -214.0847 50 -214.8333 60 -214.927 60 -215.24451 70 -215.3459 50 -216.4026 60 -216.4747 50 -216.6525 70 -219.20151 60 -219.4585 60 -219.5399 50 -219.61591 50 -219.66409 50 -219.7972 70 -220.4487 60 -220.4971 50 -221.05051 60 -221.32899 70 -222.4063 60 -222.79939 70 -223.4082 60 -223.62489 70 -223.9509 50 -224.30881 50 -224.6967 50 -225.0045 70 -226.22211 50 -226.84 50 -228.42751 70 -228.6909 80 -228.74429 50 -228.8139 60 -228.95509 70 -229.6427 70 -230.7242 60 -231.19591 50 -231.28391 60 -231.4509 50 -231.6055 50 -232.7193 60 -233.05299 50 -233.1162 50 -233.25281 50 -234.3812 80 -234.9153 50 -235.26221 50 -235.8201 50 -236.2697 60 -236.332 60 -236.74651 60 -237.42841 70 -237.9684 50 -238.5787 50 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-270.5152 60 -271.1308 50 -271.28329 60 -272.40921 60 -273.1257 50 -273.53259 60 -274.25751 60 -274.37399 80 -274.39609 60 -274.85919 50 -275.57571 60 -275.6507 60 -275.71121 50 -276.3334 60 -276.6283 80 -276.6687 60 -277.28311 50 -277.46091 60 -278.07321 60 -278.52679 60 -278.88971 60 -280.59879 60 -281.33099 70 -281.83209 70 -282.37051 70 -283.2356 50 -283.54599 50 -283.66251 60 -283.93649 60 -284.70789 80 -285.38519 60 -285.91141 50 -286.22241 60 -286.51151 50 -286.9458 60 -287.07251 60 -287.52319 60 -287.75031 70 -288.00479 60 -288.54221 60 -288.6329 60 -289.01819 130 -289.36249 60 -289.6062 60 -289.71341 50 -290.004 60 -291.37241 50 -291.8183 50 -292.5748 90 -292.651 60 -293.99329 60 -295.37689 50 -295.6416 50 -296.02451 60 -296.50189 50 -296.96341 60 -297.60959 60 -297.7948 70 -299.21021 60 -299.46671 50 -299.5563 50 -299.6228 70 -300.47449 70 -301.42029 60 -302.55551 80 -302.6217 60 -303.16959 60 -303.67911 50 -304.56561 70 -304.84949 60 -306.02109 60 -306.27579 50 -306.30991 50 -306.5629 50 -307.89081 70 -308.3717 50 -308.91611 70 -310.9021 50 -311.1059 60 -311.31021 90 -311.56439 50 -311.85309 60 -312.84619 60 -312.99109 70 -313.24649 50 -313.5899 70 -313.8428 60 -313.9075 80 -314.07031 50 -314.2251 60 -314.44312 50 -314.63721 70 -315.3248 50 -315.54999 70 -316.54529 50 -317.88141 50 -318.1265 70 -318.36511 50 -319.17221 50 -319.56769 70 -319.74289 60 -320.23911 50 -320.27649 50 -320.60309 60 -320.96509 50 -321.30499 50 -321.5513 50 -323.75519 60 -324.6015 60 -324.69919 70 -324.845 60 -325.328 70 -325.9371 50 -326.05881 70 -326.61899 60 -326.89569 70 -327.2655 50 -327.90759 50 -328.42599 50 -329.09052 60 -331.44971 50 -331.82651 60 -332.1366 70 -332.3291 70 -332.42059 90 -332.86609 80 -333.26569 60 -333.4317 70 -335.24011 50 -335.4256 60 -335.569 50 -335.6597 60 -336.01321 50 -336.78821 50 -339.6312 60 -339.8674 60 -340.1915 50 -340.31909 50 -340.69141 60 -340.77271 60 -341.39182 60 -341.70599 60 -341.7753 60 -342.67181 50 -343.00629 60 -343.33261 50 -344.09909 90 -344.9855 60 -345.5199 80 -345.86469 50 -346.31509 60 -346.55511 60 -346.5881 60 -347.3454 70 -347.48361 50 -347.99899 50 -348.57059 50 -348.8165 60 -349.05081 50 -349.33609 60 -349.50989 60 -349.63409 60 -349.66089 70 -350.16049 60 -350.28351 50 -350.70401 50 -351.7449 50 -351.9996 60 -352.11679 60 -352.33899 70 -352.45129 50 -352.86331 60 -353.0675 50 -353.4007 70 -353.86121 50 -354.1044 50 -354.92001 60 -355.0058 70 -355.702 70 -356.5368 50 -357.8038 90 -359.2402 110 -359.69321 60 -359.88181 60 -359.9473 50 -360.15491 50 -361.5799 70 -361.6857 60 -361.79761 70 -362.66849 50 -363.22159 50 -363.72971 50 -364.0061 110 -364.04761 60 -364.77411 50 -365.5011 50 -365.65201 60 -365.70169 60 -366.11139 60 -366.2702 50 -366.62531 60 -366.73489 60 -366.81781 50 -366.8884 60 -366.96201 70 -368.20319 80 -368.43341 50 -368.96451 60 -369.0867 60 -370.04321 70 -370.33331 70 -370.54449 60 -370.703 50 -371.2576 50 -371.58591 50 -372.20139 60 -373.31631 60 -373.42551 90 -374.44019 60 -374.64539 70 -374.77371 60 -375.77609 50 -375.9877 60 -376.02499 80 -377.1604 60 -377.80969 70 -378.09241 60 -378.25119 100 -378.32489 50 -378.80331 60 -379.42621 50 -379.46671 50 -379.61511 50 -379.86649 50 -379.9191 50 -380.24719 60 -380.42581 60 -380.49301 50 -380.56451 60 -380.96899 70 -381.13449 80 -381.3598 50 -381.55859 50 -381.68011 60 -382.05881 50 -382.87839 70 -383.05469 60 -383.12469 70 -383.31909 60 -384.26709 50 -386.65491 70 -388.02481 60 -388.14789 50 -388.72461 50 -389.0636 60 -389.6622 70 -389.76001 50 -390.46759 60 -390.65561 70 -390.70789 50 -391.36749 90 -391.4021 80 -391.70361 50 -391.9631 50 -393.1152 80 -394.30179 60 -394.53922 50 -394.8847 60 -394.98059 50 -395.2442 70 -395.96991 80 -396.30731 60 -396.54391 70 -396.806 60 -397.772 80 -397.8511 50 -397.97791 90 -398.75739 60 -398.95071 60 -399.14789 70 -400.16791 50 -400.2258 50 -400.44571 50 -400.60651 50 -401.3739 50 -401.69839 50 -401.82169 50 -401.87811 60 -402.26321 50 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004246; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -101.0212 70 -143.0321 70 -259.08109 1000 -259.1655 60 -421.1337 150 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004247; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -71.008 50 -71.0132 90 -101.0231 540 -101.0301 120 -111.007 100 -143.03551 290 -227.0518 170 -259.0788 1000 -259.14639 60 - -NAME: methyl (1S,4aS,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 421.1352 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O12 -Ontology: -INCHIKEY: JDBBFQGXBSMMHP-PHINXLAUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)C(O)C3CO -RETENTIONTIME: -CCS: 196.2511926 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004248; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1239 -25.1133 50 -26.4454 70 -26.5529 50 -27.6053 50 -27.8765 50 -28.2624 60 -28.2966 50 -28.6764 50 -28.8038 50 -29.2059 60 -29.77 50 -30.1306 60 -30.5087 70 -31.395 100 -31.5538 70 -31.7841 50 -31.8468 70 -32.0408 50 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-416.9429 100 -417.1546 80 -417.1958 60 -417.26529 90 -417.32541 90 -417.7106 70 -417.7533 70 -418.39551 80 -418.71689 60 -418.7486 60 -418.87039 60 -419.5705 80 -419.64819 50 -419.71011 80 -419.79611 60 -420.0972 70 -420.186 60 -420.90201 60 -421.0108 50 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 695.2181 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O17 -Ontology: -INCHIKEY: QIWWLKDHHMGRQL-QJIBEZHESA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 254.5592393 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004255; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -695.21948 1000 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 695.2181 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O17 -Ontology: -INCHIKEY: QIWWLKDHHMGRQL-QJIBEZHESA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 254.5592393 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004256; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -123.0436 80 -469.13239 70 -695.2193 1000 - -NAME: methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 695.2181 -PRECURSORTYPE: [M-H]- -FORMULA: C32H40O17 -Ontology: -INCHIKEY: QIWWLKDHHMGRQL-QJIBEZHESA-N -SMILES: O=C(OCC1OC(OCC2OC(OC3OC=C(C(=O)OC)C4CC=C(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 254.5592393 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004257; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -101.0247 1000 -119.0498 130 -123.0449 680 -125.0232 60 -145.0295 540 -163.0385 360 -205.0522 80 -207.06641 210 -235.05611 70 -265.06799 130 -367.10739 110 - -NAME: methyl (2R)-2-[(1S,2R,4S,9R,10R,14S,15S,17S)-17-(acetyloxy)-9-(furan-3-yl)-1-hydroxy-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0,.0,.0,]octadecan-15-yl]-2-hydroxyacetate -PRECURSORMZ: 559.2185 -PRECURSORTYPE: [M-H]- -FORMULA: C29H36O11 -Ontology: -INCHIKEY: QBOFNNDGXMMAOI-QXYFZNHMSA-N -SMILES: O=C(OC1C2(O)C(=O)C(C)(C3CCC4(C)C(OC(=O)CC4C53OC25)C6=COC=C6)C(C(O)C(=O)OC)C1(C)C)C -RETENTIONTIME: -CCS: 242.2377057 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004273; 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-476.29501 120 -476.44281 110 -476.4903 120 -476.52051 130 -476.5762 80 -476.64371 80 -476.67511 60 -476.71249 120 -476.97931 70 -477.10809 80 -477.30341 70 -477.32101 70 -477.3703 90 -477.46481 90 -477.52631 50 -477.5925 60 -477.65991 80 -477.72241 60 -477.81039 80 -477.8855 70 -478.0036 120 -478.0563 100 -478.07449 60 -478.2562 80 -478.3089 140 -478.45941 60 -478.504 60 -478.56219 90 -478.63751 150 -478.65881 80 -478.77811 70 -478.8042 90 -478.94669 160 -479.05609 50 -479.08899 60 -479.15839 100 -479.20432 60 -479.39499 60 -479.42361 70 -479.4635 100 -479.53601 120 -479.62521 80 -479.6843 70 -479.7128 90 -479.81149 80 -479.8735 160 -479.9288 80 -479.95551 50 -480.0946 130 -480.133 80 -480.2532 130 -480.37729 200 -480.41959 90 -480.51819 80 -480.5752 90 -480.63019 90 -480.72659 130 -480.78989 70 -480.8226 70 -480.8765 50 -480.92761 70 -481.00671 100 -481.06891 80 -481.09979 70 -481.2204 120 -481.34061 60 -481.40521 80 -481.45081 90 -481.53 90 -481.62759 150 -481.72549 170 -481.80209 50 -481.87839 60 -481.94019 70 -481.98041 60 -482.0751 80 -482.13611 100 -482.1828 80 -482.2319 60 -482.28461 150 -482.35779 100 -482.42371 60 -482.47031 60 -482.55429 110 -482.60101 70 -482.7872 130 -482.81821 110 -482.89761 100 -482.9856 80 -483.02991 80 -483.07849 140 -483.1506 60 -483.1983 60 -483.30951 50 -483.40131 70 -483.43149 50 -483.57269 80 -483.68549 100 -483.7832 100 -483.8233 70 -483.9003 120 -483.95731 70 -484.08621 90 -484.2095 50 -484.2468 100 -484.35751 90 -484.42059 90 -484.5192 60 -484.59021 60 -484.651 110 -484.7114 70 -484.7338 140 -484.7677 60 -484.84061 70 -484.94269 60 -485.00641 180 -485.06699 200 -485.1366 60 -485.20432 790 -485.22549 280 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004285; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -169.01379 200 -541.15448 1000 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004286; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -125.0239 150 -169.0139 1000 -347.0752 70 -541.15417 880 - -NAME: methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 541.1563 -PRECURSORTYPE: [M-H]- -FORMULA: C24H30O14 -Ontology: -INCHIKEY: SMTKSCGLXONVGL-FMDXMRPMSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 221.8929554 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004287; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -125.024 450 -169.0139 1000 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2094 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004297; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -564.20831 1000 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2094 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004298; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -127.0397 480 -162.05701 130 -300.0997 80 -370.1297 60 -384.14191 60 -402.15201 130 -564.21057 1000 - -NAME: methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate -PRECURSORMZ: 564.2094 -PRECURSORTYPE: [M-H]- -FORMULA: C27H35NO12 -Ontology: -INCHIKEY: QISXROCIXKXUPS-OWVLCBNUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CC3C4=CC(O)=C(O)C=C4CCN3C(=O)C -RETENTIONTIME: -CCS: 222.831762 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004299; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -127.0396 1000 -149.0535 80 -220.09731 120 -272.08951 110 - -NAME: methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate -PRECURSORMZ: 479.1546 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: -INCHIKEY: DWQNDLRNUNNJHX-NZNOAPCVSA-N -SMILES: O=C(OC1C(OC(CO)C(O)C1O)OC2CC(=CC(O)C2O)C(=O)OC)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004306; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -113.0244 100 -119.0321 120 -147.0452 1000 -161.0619 100 -189.0529 240 -219.0677 70 -411.13229 50 - -NAME: methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate -PRECURSORMZ: 479.1546 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: -INCHIKEY: DWQNDLRNUNNJHX-NZNOAPCVSA-N -SMILES: O=C(OC1C(OC(CO)C(O)C1O)OC2CC(=CC(O)C2O)C(=O)OC)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004307; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -113.0234 150 -133.0618 60 -147.0455 1000 -161.0592 360 -189.0526 250 - -NAME: methyl (3R,4R,5R)-5-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxycyclohexene-1-carboxylate -PRECURSORMZ: 479.1546 -PRECURSORTYPE: [M-H]- -FORMULA: C23H28O11 -Ontology: -INCHIKEY: DWQNDLRNUNNJHX-NZNOAPCVSA-N -SMILES: O=C(OC1C(OC(CO)C(O)C1O)OC2CC(=CC(O)C2O)C(=O)OC)C=CC=3C=CC=CC3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004308; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -102.6033 50 -102.8958 50 -103.0548 1000 -113.025 60 -117.0336 120 -117.7402 100 -131.0477 130 -133.06599 150 -136.9104 50 -147.0396 140 -152.99899 80 -161.05569 500 -162.0658 140 -208.8019 50 -216.3653 70 -251.74361 50 -266.99109 120 -301.04568 60 -455.53571 50 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: Iridoid O-glycosides -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004312; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 77 -59.0119 100 -89.0275 90 -101.0169 80 -101.0247 300 -101.1351 60 -103.0562 200 -119.0319 60 -147.03999 190 -147.04401 1000 -147.05209 160 -147.0773 60 -147.10519 80 -147.119 100 -147.14371 60 -147.34641 60 -155.30141 50 -161.0526 60 -169.04201 60 -179.0522 50 -187.55431 60 -192.03799 50 -193.04491 60 -211.8999 50 -219.0573 60 -223.0564 190 -241.06461 50 -242.6817 50 -265.07239 70 -265.12891 60 -295.0835 60 -296.7308 50 -313.68961 50 -314.4039 50 -325.0914 70 -332.45099 50 -348.66101 70 -367.09561 90 -367.82571 50 -370.74481 60 -379.81339 50 -385.10159 120 -385.12781 60 -388.18289 50 -392.7114 50 -394.26971 60 -403.11359 100 -408.00861 50 -411.5531 50 -414.47839 60 -423.64139 60 -428.5116 50 -449.14389 60 -457.51599 50 -464.43411 50 -468.6442 60 -472.03851 50 -473.86661 70 -473.98141 50 -475.19101 60 -481.56409 50 -482.9924 80 -483.45081 60 -489.33151 80 -497.4455 50 -505.20221 50 -506.11139 50 -511.19379 50 -519.06482 70 -523.44568 60 -528.46271 50 -533.16412 90 -534.84888 70 -535.80157 60 -538.00049 50 -549.88751 50 -550.69397 80 -551.18707 200 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004313; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -68.9949 50 -89.0234 60 -101.0183 100 -101.0244 470 -101.0366 60 -101.0751 50 -103.053 270 -147.0434 1000 -147.0531 150 -147.07809 60 -147.1263 50 -195.0649 60 -205.12379 60 -223.0602 110 -223.08099 50 -241.0809 100 - -NAME: methyl (4aR,6S,7R,7aS)-4a,7-dihydroxy-7-methyl-6-[(E)-3-phenylprop-2-enoyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 551.177 -PRECURSORTYPE: [M-H]- -FORMULA: C26H32O13 -Ontology: -INCHIKEY: YRARGBWFOYODHQ-KHTUMDHASA-N -SMILES: O=C(OC1CC2(O)C(=COC(OC3OC(CO)C(O)C(O)C3O)C2C1(O)C)C(=O)OC)C=CC=4C=CC=CC4 -RETENTIONTIME: -CCS: 229.1948787 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004314; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 146 -25.0212 60 -35.2527 50 -36.1133 100 -36.1892 60 -39.1457 60 -56.9878 50 -59.0098 130 -59.0133 70 -59.0167 50 -68.9942 80 -69.0035 160 -71.0131 70 -71.0198 70 -80.0787 80 -89.0171 80 -101.0132 50 -101.0201 350 -101.0245 140 -101.0324 60 -101.8998 60 -103.0509 380 -103.0551 360 -103.0611 200 -103.0888 60 -103.1049 50 -103.2537 70 -103.6362 50 -104.2583 50 -111.6122 50 -113.0256 70 -117.2051 50 -124.4687 50 -134.3219 50 -135.87711 50 -139.0345 60 -143.41789 50 -147.0432 1000 -147.0502 430 -147.06551 100 -147.0761 70 -147.13049 50 -147.907 50 -148.0446 60 -149.0641 50 -151.44839 70 -152.00191 60 -163.0367 110 -163.076 60 -164.0417 70 -164.35049 60 -165.77049 60 -167.0367 60 -168.3421 50 -173.0172 70 -173.0826 70 -182.6613 50 -188.5513 60 -190.05811 50 -195.0538 50 -196.75121 60 -205.81351 50 -206.9821 50 -215.01891 50 -217.9355 70 -222.5983 50 -223.0506 50 -223.06931 50 -232.8412 60 -233.10001 50 -241.6185 50 -257.22839 60 -259.0535 60 -262.91699 90 -269.37231 60 -269.42639 50 -273.90881 90 -273.98361 50 -280.94809 50 -282.29651 50 -282.96899 50 -293.5419 70 -298.4715 60 -301.09171 50 -303.82739 60 -320.94351 60 -323.47 50 -324.63062 50 -328.13199 60 -328.97351 60 -330.15131 50 -334.45819 60 -334.7175 60 -339.9502 70 -340.01309 70 -346.595 60 -348.5545 60 -350.91589 50 -355.6301 60 -368.2254 50 -369.0386 50 -382.0723 50 -384.879 60 -390.92749 50 -392.19669 50 -392.25891 60 -396.17068 50 -404.0994 50 -405.724 50 -408.22269 50 -408.8226 50 -413.44089 60 -417.12369 70 -419.25919 80 -419.32709 60 -419.616 50 -425.15231 70 -428.40948 50 -431.09589 60 -431.29849 50 -435.86389 60 -439.62 50 -450.1723 50 -454.59601 60 -458.97739 120 -462.4328 60 -466.23199 70 -468.0748 50 -470.16061 50 -470.78839 80 -471.91141 50 -475.96521 60 -482.26971 60 -483.66699 70 -483.86771 50 -484.79861 60 -491.63361 50 -494.43219 50 -500.7644 70 -509.04239 60 -525.49573 50 -525.75372 60 -532.74908 100 -538.7002 60 -546.72968 60 -547.3952 50 -547.78369 50 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.1927 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004315; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -165.0556 1000 -225.0762 120 -391.1387 520 -553.19098 640 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.1927 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004316; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -165.05569 1000 -225.0762 90 -391.13889 80 - -NAME: methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate -PRECURSORMZ: 553.1927 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O13 -Ontology: -INCHIKEY: GODSXGJMZIRXOG-QAYRTFGPSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(OC(=O)CCC4=CC=C(O)C=C4)CC3(O)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004317; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -59.0148 100 -93.0348 60 -101.0245 130 -121.0657 110 -165.0555 1000 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004321; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -89.0237 170 -119.0348 120 -161.0453 50 -179.0556 170 -223.0598 210 -403.12369 1000 -445.13449 130 -565.17578 60 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004322; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.0131 100 -59.0153 320 -69.0328 70 -71.0119 160 -71.0158 140 -89.0241 1000 -101.0239 410 -113.0222 170 -113.0263 110 -119.0341 520 -121.0268 70 -131.0314 70 -143.0322 90 -149.0407 60 -161.04379 110 -161.0517 70 -179.0551 380 -181.05569 90 -195.02631 70 -213.0343 50 -213.04221 80 -223.0605 650 -265.0672 200 -403.12149 470 -445.12711 100 -565.12659 50 - -NAME: methyl (4S,5E,6S)-5-ethylidene-4-[2-oxo-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 565.1774 -PRECURSORTYPE: [M-H]- -FORMULA: C23H34O16 -Ontology: -INCHIKEY: QYTFUUGRKFACBM-MHESFOKOSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OC3OC(CO)C(O)C(O)C3O -RETENTIONTIME: -CCS: 230.7640124 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004323; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0141 1000 -68.9965 70 -69.032 60 -69.0352 60 -71.0133 260 -71.0176 80 -85.0289 70 -89.0202 70 -89.0247 350 -101.0242 320 -113.0193 70 -113.0242 130 -119.0288 50 -213.03619 50 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2502 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004330; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -223.0554 50 -325.1658 180 -357.1524 610 -385.103 80 -427.19489 1000 -427.28571 50 -427.3685 50 -589.24597 360 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2502 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004331; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -59.0119 50 -59.0168 90 -101.02 90 -101.024 250 -101.032 50 -137.0955 80 -137.1026 60 -203.12399 180 -223.0542 70 -223.0654 70 -325.1629 740 -325.21939 50 -325.2659 50 -353.08069 60 -357.15131 1000 -357.1604 370 -357.26831 100 -357.31741 70 -358.15399 90 -359.15079 60 -427.19461 510 -589.22412 60 - -NAME: methyl (4S,5Z,6S)-4-[2-[[(1S,2R,3R,5R)-5-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylcyclopentyl]methoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 589.2502 -PRECURSORTYPE: [M-H]- -FORMULA: C27H42O14 -Ontology: -INCHIKEY: ZVTBPVGTFNEYQP-ZQOOCPEKSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3C(C)C(O)CC3C(CO)CO -RETENTIONTIME: -CCS: 243.4392063 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004332; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -59.0101 80 -59.0154 200 -68.9975 350 -69.0024 60 -69.0292 90 -69.0391 70 -89.0227 90 -101.024 690 -101.0386 50 -107.0843 220 -119.0796 90 -119.088 120 -121.0216 70 -121.0311 150 -137.09 120 -137.09599 860 -137.1076 60 -137.13409 80 -137.151 70 -137.1996 60 -153.0114 80 -153.01961 370 -153.05141 60 -191.02451 60 -203.1239 130 -203.1358 160 -203.1548 60 -223.0605 180 -325.15851 160 -357.15149 1000 -357.20621 130 -357.28479 70 -381.12189 60 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1876 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004335; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -101.0233 110 -151.07449 90 -179.034 100 -195.06619 140 -291.08679 1000 -315.12289 340 -317.10251 390 -359.11331 310 -419.13321 890 -581.18518 850 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1876 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004336; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -59.0128 120 -59.016 60 -101.0236 190 -127.0386 70 -151.0755 200 -179.0341 130 -195.0663 210 -257.07739 80 -291.08719 1000 -291.16971 50 -315.12241 250 -317.10239 300 -327.08051 50 -359.1116 190 -419.1326 120 - -NAME: methyl (4S,5Z,6S)-5-(2-acetyloxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 581.1876 -PRECURSORTYPE: [M-H]- -FORMULA: C27H34O14 -Ontology: -INCHIKEY: DKRXODJAISNRGA-KIOYJQFDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 242.9982839 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004337; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 39 -59.0148 1000 -68.998 150 -85.0261 60 -85.032 190 -93.0321 80 -97.028 60 -99.0437 70 -101.0213 270 -101.0246 500 -107.0499 50 -111.0076 410 -111.039 150 -119.0461 230 -119.0526 130 -125.0228 60 -125.0559 110 -127.0401 530 -135.04289 260 -137.0576 260 -137.0703 50 -139.0005 220 -143.0307 100 -151.0751 720 -151.1162 50 -153.0179 120 -153.05119 90 -161.0249 110 -163.0352 90 -163.041 110 -167.0634 50 -171.0264 260 -177.0497 50 -179.03481 410 -189.0206 80 -195.06709 360 -291.0863 670 -291.13901 60 -291.16071 50 -317.099 80 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004347; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -101.0237 100 -275.09241 190 -291.0863 210 -377.12271 1000 -539.17621 470 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004348; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0132 70 -59.0156 80 -68.9979 60 -85.0292 70 -89.0232 130 -101.0241 620 -111.0074 70 -111.044 210 -113.0236 70 -119.0353 70 -127.0388 210 -181.0486 50 -239.0558 100 -275.09119 570 -291.0864 1000 -345.09561 70 -359.11081 70 -377.12271 840 -539.17499 50 - -NAME: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 539.177 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: -INCHIKEY: AHTRGGWSBFOEEG-BXDNVMCDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 214.5764754 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004349; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 29 -57.0336 70 -59.0139 520 -67.0176 90 -68.9985 390 -71.012 90 -71.0159 60 -85.0293 210 -89.0237 140 -93.0356 70 -95.0125 60 -101.024 1000 -109.0301 90 -111.0084 410 -111.0426 490 -113.0251 70 -125.0244 70 -127.0396 440 -135.00751 80 -135.0441 60 -137.02271 80 -137.0565 130 -137.0619 50 -139.0032 220 -143.035 80 -153.01891 100 -171.0285 210 -179.036 60 -207.02721 50 -291.08539 460 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004353; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -523.18018 130 -685.23187 500 -771.23218 120 -1071.35425 1000 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004354; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -223.0605 100 -299.11389 110 -403.12061 60 -421.14639 90 -453.1387 180 -523.18018 390 -685.2323 1000 -686.23181 80 -771.23328 180 -909.30151 80 -1071.35339 460 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-[[(2R,3S,4R,5R,6R)-3-[2-[(2S,3Z,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-4,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: RYELKSRCVWRMQX-IKFNMRHDSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004355; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -59.0141 100 -71.0142 100 -89.0245 370 -101.0247 290 -113.0219 100 -119.0341 120 -119.0387 110 -121.0263 90 -161.0415 50 -179.05589 120 -223.0605 450 -299.1131 480 -385.1087 70 -403.12219 60 -421.14981 570 -453.13821 1000 -453.21921 50 -454.13971 80 -523.17999 690 -685.23407 300 -839.25781 100 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004356; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -299.11279 100 -421.14828 150 -453.13959 270 -523.1795 540 -685.2326 1000 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004357; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -59.014 80 -89.0243 210 -101.0209 60 -101.0247 160 -119.0324 50 -119.0379 50 -223.06059 250 -299.1149 280 -421.1485 500 -453.13931 1000 -523.17999 650 -685.2326 240 - -NAME: methyl (4S,5Z,6S)-5-ethylidene-4-[2-oxo-2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 685.2349 -PRECURSORTYPE: [M-H]- -FORMULA: C31H42O17 -Ontology: -INCHIKEY: STKUCSFEBXPTAY-GSUVRYNNSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(O)C(O)C3O -RETENTIONTIME: -CCS: 250.7093168 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004358; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.014 590 -59.0168 140 -68.9958 60 -68.9991 170 -69.0338 140 -71.0138 280 -89.0244 870 -93.0331 60 -101.0241 1000 -113.0238 250 -119.0404 360 -119.0463 150 -121.0286 320 -153.0177 170 -181.0504 60 -223.0587 150 -299.1124 180 -421.14481 140 -453.13971 420 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004362; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -167.0352 390 -291.0878 240 -315.12329 110 -359.11191 80 -425.12061 60 -527.15271 250 -689.20563 1000 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004363; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -123.0445 90 -151.07629 60 -167.03481 1000 -195.064 80 -235.0584 80 -291.08701 440 -315.1221 210 -359.11169 130 -425.12131 130 -527.15167 160 -689.20453 150 - -NAME: methyl (5Z)-5-[2-(4-hydroxy-3-methoxybenzoyl)oxyethylidene]-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 689.2087 -PRECURSORTYPE: [M-H]- -FORMULA: C33H38O16 -Ontology: -INCHIKEY: UGIFUOHGTIYUFC-AOVQYZRUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C3=CC=C(O)C(OC)=C3)C1CC(=O)OCCC4=CC=C(O)C=C4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004364; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -108.0205 100 -123.0443 420 -151.07449 90 -152.0101 100 -167.03461 1000 -291.0853 190 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004368; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -523.1756 60 -685.23273 110 -909.30151 80 -1071.35376 1000 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004369; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -223.0576 70 -403.12271 100 -421.14539 60 -453.14001 110 -523.18018 210 -667.21973 60 -685.2312 410 -771.23358 90 -807.2677 70 -839.26062 150 -909.2998 260 -1071.35474 1000 - -NAME: methyl (5Z)-5-ethylidene-4-[2-[[(2R,3S,4S,5R,6R)-5-[2-[(3Z)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,4-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate -PRECURSORMZ: 1071.3562 -PRECURSORTYPE: [M-H]- -FORMULA: C48H64O27 -Ontology: -INCHIKEY: MFZDFMOKBMJUGB-HHKUBXQUSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCC3OC(OCCC4=CC=C(O)C=C4)C(OC(=O)CC5C(=COC(OC6OC(CO)C(O)C(O)C6O)C5=CC)C(=O)OC)C(O)C3O -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004370; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 26 -59.0129 80 -59.0159 140 -71.0112 60 -89.024 480 -101.0246 380 -113.0239 70 -119.0365 260 -121.0287 140 -161.0455 60 -179.05141 70 -179.0598 140 -223.06 560 -299.11331 360 -385.10831 70 -403.12231 160 -421.1488 570 -435.1264 90 -453.1394 1000 -454.14371 60 -505.16159 80 -523.18109 830 -667.21667 50 -685.23199 480 -807.27081 160 -839.25488 420 -909.29132 60 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004377; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -235.0533 1000 -267.07971 80 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004378; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -235.0507 1000 - -NAME: methyl 1-oxo-4-(1H-pyrrol-2-yl)-2H-isoquinoline-3-carboxylate -PRECURSORMZ: 267.0779 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12N2O3 -Ontology: -INCHIKEY: IADWMRZHOGHTMQ-UHFFFAOYSA-N -SMILES: O=C(OC)C1=NC(O)=C2C=CC=CC2=C1C3=CC=CN3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004379; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -102.0252 70 -115.0329 50 -179.0603 60 -180.0472 140 -189.04559 110 -193.0399 110 -206.0493 530 -207.05701 1000 -234.0452 360 -235.05251 920 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1404 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004386; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.03951 70 -195.06551 190 -303.1228 1000 -379.13849 780 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1404 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004387; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0504 70 -119.0498 60 -163.03999 760 -195.06619 650 -303.12411 1000 - -NAME: methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1404 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: GJGRGJCMJUMZKN-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(OC2C(=O)C(=C(O)C(O)C2(OC)C)C)C(=C(O)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004388; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -107.0497 60 -119.0499 1000 -163.0397 760 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004389; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -248.0345 140 -263.05911 1000 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004390; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.0164 520 -248.0351 1000 -263.05881 590 - -NAME: methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 437.1603 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O7 -Ontology: -INCHIKEY: FCSKUNOKIVAIKK-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004391; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -133.0295 400 -205.0146 1000 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004410; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -115.0767 510 -125.0606 430 -151.0383 60 -169.0515 1000 -213.07809 170 -285.13229 50 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004411; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -108.0215 240 -109.0288 70 -115.076 1000 -122.0363 160 -125.0602 980 -127.0357 90 -137.0611 780 -139.075 60 -151.0372 120 -169.04961 310 -213.0753 310 - -NAME: methyl 2-ethyl-4-[(3R,4R,5S)-5-hydroxy-4,5-dimethyl-2-oxooxolan-3-yl]-2-methyl-3-oxobutanoate -PRECURSORMZ: 285.1348 -PRECURSORTYPE: [M-H]- -FORMULA: C14H22O6 -Ontology: -INCHIKEY: VOYCJQSSBDMXNQ-YZGKFDMESA-N -SMILES: O=C1OC(O)(C)C(C)C1CC(=O)C(C(=O)OC)(C)CC -RETENTIONTIME: -CCS: 176.2281766 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004412; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.0482 100 -108.0222 1000 -109.064 100 -110.0401 100 -122.0368 500 -125.0617 100 -172.1292 60 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004421; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -264.02789 60 -279.05179 850 -453.1564 1000 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004422; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -221.00841 260 -247.0247 320 -264.02829 660 -279.05069 1000 -379.1199 110 - -NAME: methyl 3-(3,4-dihydroxyphenyl)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 453.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H26O8 -Ontology: -INCHIKEY: ABJOCPBDVGJFLG-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=C(O)C2)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004423; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -148.0186 60 -149.0251 380 -221.01041 1000 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004424; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.0137 90 -248.0323 320 -263.05469 1000 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004425; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -205.01579 1000 -248.03439 850 -263.05881 230 - -NAME: methyl 3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 369.0985 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O7 -Ontology: -INCHIKEY: DYMYDSWEIIXYNX-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=CC(O)=CC2)=C1OC)CC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004426; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -133.0291 1000 -205.01511 640 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2187 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004440; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -347.11441 250 -521.2193 1000 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2187 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004441; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -289.0697 220 -315.0853 200 -332.0874 440 -347.11111 1000 -447.17859 130 -521.21381 200 - -NAME: methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate -PRECURSORMZ: 521.2187 -PRECURSORTYPE: [M-H]- -FORMULA: C30H34O8 -Ontology: -INCHIKEY: LARSXHUKWMVHRB-UHFFFAOYSA-N -SMILES: O=C1OC(C(=O)OC)(C(C=2C=C(O)C(O)=C(C2)CC=C(C)C)=C1OC)CC3=CC=C(O)C(=C3)CC=C(C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004442; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -216.0807 80 -217.0873 310 -289.07239 1000 -375.19781 60 - -NAME: methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1397 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: BXZJZDQDHHZIIB-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(O)C(=C(OC2=C(C(=O)C(O)C(OC)(C)C2O)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004449; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -163.0388 90 -195.0647 180 -303.1225 1000 -379.1384 760 - -NAME: methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1397 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: BXZJZDQDHHZIIB-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(O)C(=C(OC2=C(C(=O)C(O)C(OC)(C)C2O)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004450; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0497 70 -119.0497 50 -163.03951 760 -195.0657 640 -303.12369 1000 - -NAME: methyl 4-(4,6-dihydroxy-5-methoxy-2,5-dimethyl-3-oxocyclohexen-1-yl)oxy-2-hydroxy-3,6-dimethylbenzoate -PRECURSORMZ: 379.1397 -PRECURSORTYPE: [M-H]- -FORMULA: C19H24O8 -Ontology: -INCHIKEY: BXZJZDQDHHZIIB-UHFFFAOYSA-N -SMILES: O=C(OC)C1=C(O)C(=C(OC2=C(C(=O)C(O)C(OC)(C)C2O)C)C=C1C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004451; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -119.0497 1000 -163.0392 800 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004455; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -571.12927 1000 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004456; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -357.0777 70 -375.08429 140 -401.0708 80 -495.11099 90 -511.11011 130 -553.12122 150 -571.12451 1000 - -NAME: methyl 8,11,15,20,22-pentahydroxy-24-methyl-13,18,27-trioxo-6-oxaheptacyclo[15.10.2.0?,??.0?,??.0?,??.0?,??.0??,??]nonacosa-3,5(14),11,15,19,21(26),22,24,28-nonaene-7-carboxylate -PRECURSORMZ: 571.1238 -PRECURSORTYPE: [M-H]- -FORMULA: C31H24O11 -Ontology: -INCHIKEY: KIWTVJVARRPBPR-UHFFFAOYSA-N -SMILES: O=C1C=2C(O)=C3C(=CC2OC4(C(=O)OC)C1=C(O)CCC4O)CC56C=CC3C(=O)C6=C(O)C=7C(O)=CC(=CC7C5=O)C -RETENTIONTIME: -CCS: 233.7352202 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004457; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 33 -150.8293 70 -302.08401 70 -307.09891 60 -308.10431 50 -313.08609 50 -328.07581 70 -333.077 460 -345.0838 90 -346.0845 60 -356.06821 70 -357.07819 1000 -372.05981 140 -373.0741 440 -374.07941 370 -375.08591 250 -383.08499 70 -395.05441 80 -399.0929 50 -401.0654 350 -410.07581 70 -421.1084 100 -427.08359 70 -429.7384 80 -440.08899 120 -449.10269 90 -465.06009 70 -467.41739 70 -477.0878 90 -480.12369 60 -485.06689 70 -493.09381 380 -496.10641 190 -511.1152 60 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.229 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004459; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.2258 1000 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.229 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004460; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -441.22601 1000 - -NAME: methyl 8-hydroxy-4,5,7,10,14,14-hexamethyl-6,17-dioxo-16-oxapentacyclo[13.2.2.0?,??.0?,??.0?,?]nonadeca-3,7-diene-9-carboxylate -PRECURSORMZ: 441.229 -PRECURSORTYPE: [M-H]- -FORMULA: C26H34O6 -Ontology: -INCHIKEY: LISLGICORSJAKO-UHFFFAOYSA-N -SMILES: O=C(OC)C12C(O)=C(C(=O)C2(C(=CC3C45C(=O)OC(CC4)C(C)(C)C5CCC31C)C)C)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004461; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -123.0452 120 -167.0363 150 -181.0517 130 -182.05901 340 -311.16229 60 -351.1651 90 -365.20831 240 -409.2027 90 -426.2038 120 -441.22849 1000 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004471; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -329.06421 1000 -361.09021 240 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004472; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -121.0277 60 -225.0544 110 -226.05949 150 -240.0417 110 -253.0519 80 -254.0583 330 -257.08551 60 -270.05399 280 -297.04361 60 -301.06781 110 -329.06769 1000 - -NAME: methyl asterrate -PRECURSORMZ: 361.0928 -PRECURSORTYPE: [M-H]- -FORMULA: C18H18O8 -Ontology: -INCHIKEY: KYDNOVLBVBYOSW-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=CC(=CC(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 198.794129 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004473; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 22 -105.0365 80 -121.0275 130 -154.0356 60 -167.0495 170 -169.03551 140 -181.01379 80 -182.0374 130 -183.04401 690 -195.0446 220 -196.05141 100 -197.0657 180 -199.04021 170 -210.0275 80 -211.039 1000 -223.82761 50 -224.0504 150 -225.0533 540 -227.03481 420 -240.04449 90 -241.0484 80 -253.04781 170 -270.0549 70 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1041 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004480; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -173.04559 340 -191.0547 70 -367.1026 1000 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1041 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004481; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -111.0449 260 -134.0377 120 -155.034 90 -173.0461 1000 -191.0574 140 -193.05029 270 -367.10391 220 - -NAME: methyl chlorogenate -PRECURSORMZ: 367.1041 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O9 -Ontology: -INCHIKEY: MZNIJRAPCCELQX-AWOKGZDASA-N -SMILES: O=C(OC1CC(O)(C(=O)OC)CC(O)C1O)C=CC2=CC=C(O)C(O)=C2 -RETENTIONTIME: -CCS: 200.6780133 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004482; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -111.0446 110 -134.037 1000 -193.0499 70 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.015 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004483; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -362.01849 750 -429.01349 1000 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.015 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004484; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -319.00049 100 -337.97198 60 -362.01929 1000 -429.0145 90 - -NAME: methyl dichloroasterrate -PRECURSORMZ: 429.015 -PRECURSORTYPE: [M-H]- -FORMULA: C18H16Cl2O8 -Ontology: -INCHIKEY: UWTOESDPWKUNBD-UHFFFAOYSA-N -SMILES: O=C(OC)C=1C=C(O)C=C(OC)C1OC2=C(Cl)C(=C(Cl)C(O)=C2C(=O)OC)C -RETENTIONTIME: -CCS: 196.7818062 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004485; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -231.99249 80 -258.9794 80 -259.98459 60 -275.01099 200 -286.97211 70 -291.00339 160 -294.9534 110 -303.00421 130 -319.0015 1000 -362.01819 310 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004498; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -275.12839 160 -319.11771 1000 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004499; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -148.0529 60 -179.035 320 -191.0349 710 -192.0428 470 -205.0497 300 -207.06619 200 -215.10629 80 -243.1015 140 -245.082 80 -269.08331 60 -275.12921 630 -287.09259 370 -319.1174 1000 - -NAME: Mycophenolic Acid -PRECURSORMZ: 319.1188 -PRECURSORTYPE: [M-H]- -FORMULA: C17H20O6 -Ontology: -INCHIKEY: HPNSFSBZBAHARI-RUDMXATFSA-N -SMILES: O=C1OCC2=C1C(O)=C(C(OC)=C2C)CC=C(C)CCC(=O)O -RETENTIONTIME: -CCS: 178.9013452 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004500; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -119.0485 170 -133.06551 110 -135.0423 80 -161.0607 170 -163.0388 100 -173.0585 220 -187.0746 240 -191.0343 1000 -201.0921 140 -203.0331 210 -205.0498 530 -227.06841 90 -245.0802 160 - -NAME: Myricetin -PRECURSORMZ: 317.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004501; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.0038 60 -178.99879 90 -317.0303 1000 - -NAME: Myricetin -PRECURSORMZ: 317.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004502; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -107.0136 110 -109.0293 90 -137.02451 530 -151.0038 1000 -178.9985 840 -192.00661 50 -317.02991 750 - -NAME: Myricetin -PRECURSORMZ: 317.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O8 -Ontology: -INCHIKEY: IKMDFBPHZNJCSN-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 168.5663874 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004503; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -41.0032 60 -63.0247 470 -65.0041 590 -81.0349 120 -83.0142 340 -107.0138 560 -109.0296 1000 -137.0246 840 -151.00369 590 -165.0184 60 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.0929 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 207.9903438 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004507; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -343.0452 500 -358.06891 710 -373.09229 1000 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.0929 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 207.9903438 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004508; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -343.0455 1000 -358.0683 260 - -NAME: Myricetin 3,7,3',4'-tetramethyl ether -PRECURSORMZ: 373.0929 -PRECURSORTYPE: [M-H]- -FORMULA: C19H18O8 -Ontology: -INCHIKEY: LLDTYMGZAXZDDU-UHFFFAOYSA-N -SMILES: O=C1C(OC)=C(OC2=CC(OC)=CC(O)=C12)C=3C=C(O)C(OC)=C(OC)C3 -RETENTIONTIME: -CCS: 207.9903438 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004509; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -185.0229 50 -201.0163 90 -213.0201 80 -228.04221 70 -229.01469 230 -241.0132 150 -242.021 90 -244.03751 200 -256.0368 230 -257.01199 220 -269.0054 80 -269.01471 80 -271.02301 60 -272.0329 120 -283.02328 120 -284.0321 160 -285.00409 1000 -297.00369 130 -298.0098 100 -300.0267 190 -312.02539 70 -313.0177 60 -315.0498 90 -343.04501 130 - -NAME: myricitrin -PRECURSORMZ: 463.0882 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004513; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -316.02121 290 -317.02899 80 -463.08649 1000 - -NAME: myricitrin -PRECURSORMZ: 463.0882 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004514; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -271.02328 70 -316.0213 1000 -317.02841 240 -463.08609 460 - -NAME: myricitrin -PRECURSORMZ: 463.0882 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O12 -Ontology: -INCHIKEY: DCYOADKBABEMIQ-OWMUPTOHSA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=C(O)C(O)=C(O)C4 -RETENTIONTIME: -CCS: 202.9005839 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004515; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 12 -137.02071 60 -151.0027 160 -178.99789 130 -214.0262 140 -242.0218 130 -243.02991 80 -259.02301 160 -270.01581 180 -271.02371 970 -287.01859 600 -316.0213 1000 -317.03021 100 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4296 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004522; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -862.42407 1000 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4296 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004523; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -832.39569 150 -862.43469 1000 - -NAME: N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(hydroxymethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide -PRECURSORMZ: 862.4296 -PRECURSORTYPE: [M-H]- -FORMULA: C39H61N9O13 -Ontology: -INCHIKEY: ZWTDABBYXDAIOL-UHFFFAOYSA-N -SMILES: O=C(N(O)CCCC1N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C(O)C(N=C1O)CCCN(O)C(=O)C)CCCN(O)C(=O)C)CO)CC(C)C)CC=2C=CC=CC2)C -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004524; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 86 -109.9684 160 -139.04761 150 -146.05721 230 -151.0453 200 -155.0811 120 -164.07359 230 -168.0762 180 -168.1076 180 -175.9209 120 -183.07671 140 -185.10181 80 -186.0045 110 -188.9801 150 -190.09579 130 -190.3488 80 -196.1066 100 -213.95351 130 -220.1113 80 -223.63451 110 -224.1037 90 -236.5856 70 -240.14011 170 -241.1308 120 -258.10959 120 -269.1171 180 -270.78369 80 -276.17111 90 -281.17181 130 -298.1965 80 -300.1312 80 -317.06821 80 -329.2244 160 -355.2067 170 -356.1669 130 -370.16919 130 -372.2002 110 -385.207 90 -392.19781 90 -400.6272 210 -410.24829 180 -411.10529 120 -413.19321 70 -413.25989 100 -415.1958 70 -419.34781 90 -420.06439 140 -427.22961 110 -428.23349 80 -443.20709 150 -445.2478 360 -448.2561 170 -457.24521 180 -518.2088 90 -524.2359 80 -530.29718 80 -534.30768 90 -536.28101 140 -554.26752 100 -566.24402 90 -570.34119 80 -578.86621 180 -589.9306 110 -619.37952 220 -625.3316 100 -652.35651 1000 -670.3446 220 -670.6554 110 -671.37311 90 -712.37982 260 -713.37592 420 -730.36969 90 -730.51819 100 -732.534 120 -760.4151 80 -768.44312 240 -770.09888 140 -772.38641 210 -773.4184 140 -774.21082 100 -790.42731 150 -802.44757 90 -803.44739 90 -832.41302 640 -834.85822 140 -845.38849 110 -862.44897 150 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.1766 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004534; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -100.0374 280 -201.04449 80 -263.0683 1000 -333.36111 70 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.1766 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004535; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -100.0402 260 -120.927 90 -141.7599 70 -191.0816 90 -207.0753 50 -214.09109 70 -263.0701 1000 - -NAME: N-[4,5-dihydroxy-2-[[4-[hydroxy(phenyl)methyl]-5-oxo-3-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide -PRECURSORMZ: 498.1766 -PRECURSORTYPE: [M-H]- -FORMULA: C26H29NO9 -Ontology: -INCHIKEY: UCFGUMMLHWLLKJ-UHFFFAOYSA-N -SMILES: O=C1OC(OC2OC(COC)C(O)C(O)C2N=C(O)C)C(C=3C=CC=CC3)=C1C(O)C=4C=CC=CC4 -RETENTIONTIME: -CCS: -1 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004536; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -100.0367 490 -101.0355 610 -115.0386 160 -163.9529 50 -166.25661 90 -172.0484 290 -174.95641 80 -177.06419 150 -179.0863 1000 -180.0643 170 -191.08411 580 -192.0759 150 -200.739 70 -204.0511 90 -206.0619 60 -207.0786 880 -218.00169 260 -235.07449 980 -257.68811 60 -258.49619 70 -263.06671 400 -296.0853 140 -306.97931 60 -312.30399 110 -326.59131 170 -336.76901 240 -416.19321 70 -417.94879 50 -450.82211 130 -462.11481 80 -479.2717 520 -495.24829 80 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0824 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004540; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -103.0552 60 -125.8734 1000 -147.0442 250 -160.8429 220 -161.84731 180 -162.9821 130 -164.07001 700 -204.459 90 -205.8336 70 -206.08279 500 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0824 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004541; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -103.055 130 -123.8799 60 -125.873 1000 -147.0457 220 -160.8403 290 -164.07069 330 - -NAME: N-acetylphenylalanine -PRECURSORMZ: 206.0824 -PRECURSORTYPE: [M-H]- -FORMULA: C11H13NO3 -Ontology: -INCHIKEY: CBQJSKKFNMDLON-UHFFFAOYSA-N -SMILES: O=C(O)C(N=C(O)C)CC=1C=CC=CC1 -RETENTIONTIME: -CCS: 146.7056377 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004542; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 15 -100.2035 110 -101.6038 60 -103.0585 200 -105.1286 70 -109.8013 50 -125.6483 90 -125.8727 1000 -126.884 350 -129.24631 120 -142.6647 170 -147.0452 100 -160.8403 220 -166.83009 120 -170.8597 60 -200.85719 70 - -NAME: Naringenin -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004546; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.0525 100 -151.006 350 -177.0215 50 -271.06369 1000 - -NAME: Naringenin -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004547; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -63.0265 70 -65.006 110 -83.0163 100 -93.037 130 -107.016 300 -119.0523 850 -151.006 1000 -177.02161 110 -271.06299 180 - -NAME: Naringenin -PRECURSORMZ: 271.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C15H12O5 -Ontology: -INCHIKEY: FTVWIRXFELQLPI-ZDUSSCGKSA-N -SMILES: O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C=C3)C1 -RETENTIONTIME: -CCS: 163.1992494 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004548; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -41.0056 60 -63.0266 240 -65.0059 400 -83.0163 140 -93.037 90 -107.0159 100 -119.0525 1000 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004555; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.06409 1000 -433.11938 60 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004556; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.00549 70 -271.06271 1000 - -NAME: naringenin-7-O-glucoside -PRECURSORMZ: 433.1136 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-RGHIGTIISA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004557; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.0137 250 -119.0499 660 -125.0249 60 -151.00529 1000 -177.0193 160 -271.06149 210 - -NAME: naringin -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004563; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -271.05911 80 -459.1153 70 -579.1701 1000 - -NAME: naringin -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004564; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -151.00369 180 -271.06049 360 -459.11441 260 -579.16992 1000 - -NAME: naringin -PRECURSORMZ: 579.1719 -PRECURSORTYPE: [M-H]- -FORMULA: C27H32O14 -Ontology: -INCHIKEY: DFPMSGMNTNDNHN-ZPHOTFPESA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C=C5)C1 -RETENTIONTIME: -CCS: 222.2572464 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004565; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -107.0132 90 -119.0499 230 -151.0036 1000 -177.0177 60 -271.0603 790 -459.11459 50 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004569; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -321.11261 1000 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004570; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -265.05011 190 -266.05701 60 -277.04999 60 -321.11261 1000 - -NAME: neobavaisoflavone -PRECURSORMZ: 321.1132 -PRECURSORTYPE: [M-H]- -FORMULA: C20H18O4 -Ontology: -INCHIKEY: OBGPEBYHGIUFBN-UHFFFAOYSA-N -SMILES: O=C1C(=COC2=CC(O)=CC=C12)C=3C=CC(O)=C(C3)CC=C(C)C -RETENTIONTIME: -CCS: 197.3209772 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004571; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 21 -91.0189 280 -135.008 250 -145.0291 180 -193.06461 60 -195.04379 160 -208.0519 200 -209.0605 160 -221.05901 130 -223.04021 190 -233.0605 50 -236.0463 80 -237.05521 240 -249.05431 50 -251.03281 80 -265.05029 1000 -266.05399 70 -277.05029 1000 -291.06531 70 -303.06589 60 -305.0802 50 -321.10931 90 - -NAME: neoeriocitrin -PRECURSORMZ: 595.1668 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O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)C=C2OC(C5=CC=C(O)C(O)=C5)C1 -RETENTIONTIME: -CCS: 224.9909951 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004580; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -107.0128 70 -135.0451 420 -151.00349 1000 -175.0041 60 -287.05579 170 - -NAME: nicotiflorin -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004584; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -285.0397 120 -593.1496 1000 - -NAME: nicotiflorin -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004585; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03229 210 -285.04001 480 -593.14948 1000 - -NAME: nicotiflorin -PRECURSORMZ: 593.1512 -PRECURSORTYPE: [M-H]- -FORMULA: C27H30O15 -Ontology: -INCHIKEY: RTATXGUCZHCSNG-QHWHWDPRSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)=C(OC=4C=C(O)C=C(O)C14)C=5C=CC(O)=CC5 -RETENTIONTIME: -CCS: 224.998807 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004586; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -227.03439 160 -229.0506 90 -255.0296 360 -256.03699 60 -257.0462 70 -284.03201 1000 -285.03961 950 - -NAME: oleuropein -PRECURSORMZ: 539.177 -PRECURSORTYPE: [M-H]- -FORMULA: C25H32O13 -Ontology: -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 212.9982253 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: 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-Ontology: -INCHIKEY: RFWGABANNQMHMZ-ZCHJGGQASA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC)C1CC(=O)OCCC3=CC=C(O)C(O)=C3 -RETENTIONTIME: -CCS: 212.9982253 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004601; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0148 1000 -68.9987 100 -69.0347 170 -71.0144 310 -85.0298 60 -89.025 410 -95.0503 450 -101.0247 380 -111.0091 290 -113.0236 160 -119.0367 90 -121.0291 140 -127.0398 130 -139.00191 160 -139.03751 310 -147.0443 90 -149.0238 290 -191.0343 50 -275.0564 70 - -NAME: ONONETIN -PRECURSORMZ: 257.0821 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004605; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -136.0162 80 -257.08331 1000 - -NAME: ONONETIN -PRECURSORMZ: 257.0821 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004606; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -108.0226 120 -109.0303 120 -135.0087 1000 -257.08359 330 - -NAME: ONONETIN -PRECURSORMZ: 257.0821 -PRECURSORTYPE: [M-H]- -FORMULA: C15H14O4 -Ontology: -INCHIKEY: XHBZOAYMBBUURD-UHFFFAOYSA-N -SMILES: O=C(C1=CC=C(O)C=C1O)CC2=CC=C(OC)C=C2 -RETENTIONTIME: -CCS: 175.2458466 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004607; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -108.0216 1000 -135.00729 60 -136.0159 200 - -NAME: oroxindin -PRECURSORMZ: 459.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004610; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -85.03 70 -113.0244 410 -175.0249 160 -268.0372 230 -283.061 1000 -459.0921 190 - -NAME: oroxindin -PRECURSORMZ: 459.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004611; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -59.0138 80 -71.0134 50 -85.03 190 -99.0075 50 -113.0239 260 -113.0264 50 -268.03729 1000 -269.0437 80 -283.0611 1000 - -NAME: oroxindin -PRECURSORMZ: 459.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C22H20O11 -Ontology: -INCHIKEY: LNOHXHDWGCMVCO-NTKSAMNMSA-N -SMILES: O=C(O)C1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2OC)C=4C=CC=CC4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 209.8969283 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004612; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -59.0145 100 -85.0291 90 -163.0025 90 -268.03781 1000 - -NAME: Osajin -PRECURSORMZ: 403.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004618; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -403.15399 1000 - -NAME: Osajin -PRECURSORMZ: 403.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004619; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -267.06549 70 -403.15369 1000 - -NAME: Osajin -PRECURSORMZ: 403.1551 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O5 -Ontology: -INCHIKEY: DCTLJGWMHPGCOS-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=CC4 -RETENTIONTIME: -CCS: 199.8137059 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004620; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 40 -93.0315 70 -117.0316 110 -117.0392 60 -119.0488 70 -132.01711 70 -133.0307 70 -223.07269 60 -226.1369 60 -237.0537 100 -241.0459 60 -249.05901 90 -255.06619 370 -267.06601 1000 -267.11041 70 -269.0777 60 -289.08841 80 -293.1185 60 -295.0928 50 -309.10791 250 -309.11871 180 -315.09711 80 -319.06659 50 -329.08279 60 -331.09061 60 -333.07001 110 -334.08719 90 -343.12671 50 -345.0755 90 -347.09219 100 -348.0939 60 -359.08789 170 -359.10361 100 -359.14651 50 -360.10001 110 -373.10931 90 -385.14209 60 -387.11191 100 -387.1283 80 -403.14539 130 -403.16101 100 - -NAME: osmanthuside H -PRECURSORMZ: 431.1559 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004624; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -89.0252 60 -101.0244 70 -149.04359 50 -431.15451 1000 - -NAME: osmanthuside H -PRECURSORMZ: 431.1559 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004625; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 32 -27.3408 50 -59.014 340 -71.0166 150 -71.0217 70 -79.2626 50 -89.0244 1000 -89.0468 50 -89.0615 70 -89.0777 50 -99.0036 90 -101.0228 170 -101.029 90 -113.0182 60 -113.0278 140 -119.0359 230 -119.0463 150 -119.0604 70 -125.0185 110 -131.02699 120 -149.04269 290 -149.0515 70 -161.04201 50 -174.9726 50 -179.05231 110 -191.05569 280 -281.8685 70 -299.104 110 -318.84961 60 -383.9491 50 -412.8201 60 -431.15161 630 -431.1792 210 - -NAME: osmanthuside H -PRECURSORMZ: 431.1559 -PRECURSORTYPE: [M-H]- -FORMULA: C19H28O11 -Ontology: -INCHIKEY: IVRQZYXJBVMHCW-OTCFHACESA-N -SMILES: OC1=CC=C(C=C1)CCOC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O -RETENTIONTIME: -CCS: 204.9061593 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004626; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -59.0136 1000 -59.0228 90 -59.0358 80 -59.0445 60 -71.0128 240 -71.0191 80 -73.0312 60 -85.0325 50 -89.0178 90 -89.0259 350 -89.062 50 -99.0053 170 -99.0109 140 -119.0406 60 -119.0496 240 -119.0881 50 -256.95419 50 -355.0802 80 -412.8407 80 - -NAME: Palmitic Acid -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004633; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -255.23289 1000 - -NAME: Palmitic Acid -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004634; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -146.9828 70 -146.9911 60 -255.23241 1000 - -NAME: Palmitic Acid -PRECURSORMZ: 255.233 -PRECURSORTYPE: [M-H]- -FORMULA: C16H32O2 -Ontology: -INCHIKEY: IPCSVZSSVZVIGE-UHFFFAOYSA-N -SMILES: O=C(O)CCCCCCCCCCCCCCC -RETENTIONTIME: -CCS: 171.2891476 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004635; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 305 -29.8135 60 -36.8641 60 -41.5463 60 -42.0013 90 -42.0072 90 -42.9962 140 -42.9993 370 -43.0018 160 -43.0052 110 -43.0165 70 -43.0252 60 -45.0013 80 -45.7263 60 -45.9113 60 -54.8711 60 -56.2486 60 -56.854 60 -57.4745 50 -63.4972 50 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70 -255.27 90 -255.3172 80 -255.3649 50 -256.22781 60 -290.8215 50 -307.85931 60 -389.91739 50 -397.7244 50 - -NAME: Pantethine -PRECURSORMZ: 553.2363 -PRECURSORTYPE: [M-H]- -FORMULA: C22H42N4O8S2 -Ontology: -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: 210.1515637 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004645; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -275.1087 1000 -277.12369 300 -553.23651 820 - -NAME: Pantethine -PRECURSORMZ: 553.2363 -PRECURSORTYPE: [M-H]- -FORMULA: C22H42N4O8S2 -Ontology: -INCHIKEY: DJWYOLJPSHDSAL-UHFFFAOYSA-N -SMILES: OC(=NCCSSCCN=C(O)CCN=C(O)C(O)C(C)(C)CO)CCN=C(O)C(O)C(C)(C)CO -RETENTIONTIME: -CCS: 210.1515637 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004646; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -146.0809 80 -217.1156 50 -275.1077 1000 -277.12119 890 -438.43539 50 - -NAME: Pantethine 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Library -Num Peaks: 4 -123.0437 50 -125.0231 60 -167.03391 490 -273.0752 1000 - -NAME: Phloridzin -PRECURSORMZ: 435.1297 -PRECURSORTYPE: [M-H]- -FORMULA: C21H24O10 -Ontology: -INCHIKEY: IOUVKUPGCMBWBT-QNDFHXLGSA-N -SMILES: O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC3=CC=C(O)C=C3 -RETENTIONTIME: -CCS: 198.0332588 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004674; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -81.034 180 -83.0138 70 -93.0336 110 -119.0495 160 -123.0443 530 -125.0229 210 -167.0338 1000 -179.034 120 -273.07349 70 - -NAME: Phomalone -PRECURSORMZ: 253.1086 -PRECURSORTYPE: [M-H]- -FORMULA: C13H18O5 -Ontology: -INCHIKEY: PTBQWWHUOMDVFS-UHFFFAOYSA-N -SMILES: O=C(C1=C(O)C(=C(O)C=C1OC)CCO)CCC -RETENTIONTIME: -CCS: 169.6031095 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004681; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -219.8456 50 -235.09711 240 -253.10809 1000 - -NAME: Phomalone -PRECURSORMZ: 253.1086 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O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 266.7111811 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004717; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -161.0242 140 -607.2226 80 -769.25458 1000 - -NAME: poliumoside -PRECURSORMZ: 769.2561 -PRECURSORTYPE: [M-H]- -FORMULA: C35H46O19 -Ontology: -INCHIKEY: YMWRMAOPKNYHMZ-LLVTZOIGSA-N -SMILES: O=C(OC1C(OC(OCCC2=CC=C(O)C(O)=C2)C(O)C1OC3OC(C)C(O)C(O)C3O)COC4OC(C)C(O)C(O)C4O)C=CC5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 266.7111811 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004718; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -133.0289 80 -135.04491 60 -161.02409 1000 -607.2226 290 -769.25482 250 - -NAME: pomiferin -PRECURSORMZ: 419.15 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004724; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -419.14899 1000 - -NAME: pomiferin -PRECURSORMZ: 419.15 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004725; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -419.1489 1000 - -NAME: pomiferin -PRECURSORMZ: 419.15 -PRECURSORTYPE: [M-H]- -FORMULA: C25H24O6 -Ontology: -INCHIKEY: GHCZYXUOYFOXIP-UHFFFAOYSA-N -SMILES: O=C1C(=COC=2C=3C=CC(OC3C(=C(O)C12)CC=C(C)C)(C)C)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 203.0493075 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004726; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 67 -79.0541 60 -93.0339 90 -107.0494 90 -109.028 140 -121.0264 110 -121.0301 170 -123.0436 60 -133.02859 320 -133.06039 60 -135.0417 130 -135.04539 130 -145.0255 50 -148.0153 60 -149.0215 180 -149.02789 70 -150.0285 50 -172.0452 60 -172.0542 80 -185.0616 80 -186.0667 60 -197.0589 130 -225.0873 80 -237.06281 70 -239.034 70 -239.07069 50 -241.1196 190 -255.0639 140 -263.0704 50 -267.06689 540 -277.0842 100 -285.11841 60 -291.0972 80 -293.04431 50 -293.0762 70 -295.09579 110 -303.09299 70 -305.07571 80 -307.09399 70 -309.11011 180 -317.07791 70 -317.09509 50 -319.09369 210 -321.0676 100 -331.09531 100 -333.07419 120 -335.0784 100 -336.10379 60 -347.08621 130 -347.0972 140 -349.07431 50 -359.1236 80 -361.11011 70 -363.08429 200 -363.1557 220 -364.0947 70 -373.14529 50 -375.09 510 -375.16559 50 -376.09161 70 -376.1138 100 -389.10049 140 -391.15329 540 -401.1351 90 -403.11841 200 -404.1236 60 -417.13181 60 -419.1485 1000 - -NAME: Protoporphyrin IX -PRECURSORMZ: 561.2498 -PRECURSORTYPE: [M-H]- -FORMULA: C34H34N4O4 -Ontology: -INCHIKEY: ZCFFYALKHPIRKJ-UJJXFSCMSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C=C)C)=C(C3C=C)C)C1C -RETENTIONTIME: -CCS: 228.9188904 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004736; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -136.1907 60 -153.3204 70 -173.39951 110 -180.8864 90 -203.0472 120 -206.3903 120 -216.853 80 -338.02869 110 -379.728 80 -400.06641 100 -441.07431 80 -473.25101 60 -515.3739 80 -525.23907 60 -539.76721 120 -560.72137 60 -561.24103 1000 - -NAME: Protoporphyrin IX -PRECURSORMZ: 561.2498 -PRECURSORTYPE: [M-H]- -FORMULA: C34H34N4O4 -Ontology: -INCHIKEY: ZCFFYALKHPIRKJ-UJJXFSCMSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C=C)C)=C(C3C=C)C)C1C -RETENTIONTIME: -CCS: 228.9188904 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004737; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -167.2467 110 -177.9649 50 -179.9653 50 -180.73531 100 -237.46581 80 -243.1555 60 -269.21469 60 -274.33969 100 -287.7478 60 -314.94431 130 -332.17621 70 -458.26901 60 -473.2645 620 -514.28693 50 -515.37842 160 -534.9657 80 -559.7912 60 -561.24811 1000 - -NAME: Protoporphyrin IX -PRECURSORMZ: 561.2498 -PRECURSORTYPE: [M-H]- -FORMULA: C34H34N4O4 -Ontology: -INCHIKEY: ZCFFYALKHPIRKJ-UJJXFSCMSA-N -SMILES: O=C(O)CCC=1C2=NC(=CC=3NC(C=C4NC(=CC5=NC(=C2)C(=C5C)CCC(=O)O)C(=C4C=C)C)=C(C3C=C)C)C1C -RETENTIONTIME: -CCS: 228.9188904 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004738; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 54 -106.0629 70 -110.8265 100 -111.4452 110 -127.0337 90 -135.8177 60 -152.99229 150 -163.498 60 -170.66879 70 -185.1456 490 -187.01469 230 -188.1144 100 -196.99339 130 -217.86771 80 -218.27361 80 -220.9538 70 -231.6573 250 -243.4716 130 -244.9249 130 -276.16141 80 -281.625 180 -313.0188 140 -316.97861 80 -320.1413 110 -328.6929 350 -332.15359 130 -338.6644 80 -365.1893 100 -368.66461 60 -377.3696 120 -395.81699 130 -396.53839 80 -403.17389 110 -436.6633 110 -442.2207 340 -444.01941 110 -453.23141 70 -456.21661 70 -458.2377 490 -459.2536 440 -460.21249 70 -468.82651 100 -469.17651 180 -469.94281 80 -471.23309 90 -472.12689 160 -473.2663 1000 -473.58051 90 -473.6666 300 -493.93381 140 -499.2168 110 -500.25061 160 -516.3833 100 -536.39673 160 -543.45758 130 - -NAME: Prunin -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004739; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -271.05191 1000 -433.1048 80 - -NAME: Prunin -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004740; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -150.9948 80 -271.05179 1000 - -NAME: Prunin -PRECURSORMZ: 433.114 -PRECURSORTYPE: [M-H]- -FORMULA: C21H22O10 -Ontology: -INCHIKEY: DLIKSSGEMUFQOK-SFTVRKLSSA-N -SMILES: O=C1C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3O)C=C2OC(C4=CC=C(O)C=C4)C1 -RETENTIONTIME: -CCS: 197.7449222 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004741; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -64.9965 70 -83.0061 60 -93.0266 130 -107.0054 220 -119.0415 700 -150.99471 1000 -177.01019 100 -271.05151 310 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0665 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004745; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -108.0405 50 -121.0522 180 -122.0613 370 -138.0536 220 -150.0551 1000 -166.05141 250 -168.06509 290 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0665 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004746; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -107.0367 440 -108.046 330 -108.1814 60 -120.0449 50 -121.0532 320 -122.0626 1000 -138.0553 340 -150.05499 210 -166.0473 60 - -NAME: PYRIDOXINE -PRECURSORMZ: 168.0665 -PRECURSORTYPE: [M-H]- -FORMULA: C8H11NO3 -Ontology: -INCHIKEY: LXNHXLLTXMVWPM-UHFFFAOYSA-N -SMILES: OC=1C(=NC=C(C1CO)CO)C -RETENTIONTIME: -CCS: 134.5632292 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004747; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -107.0365 310 -108.0456 1000 -108.3577 70 -109.6642 60 -120.0468 230 -121.0536 200 -122.0601 130 -123.0356 110 -141.16521 450 -153.93359 70 -166.6011 60 - -NAME: Quercetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004751; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -151.0033 140 -178.99831 110 -301.03491 1000 - -NAME: Quercetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004752; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -65.0034 50 -107.0135 150 -121.0291 200 -151.0033 1000 -178.9982 370 -273.03989 70 -301.03479 370 - -NAME: Quercetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: REFJWTPEDVJJIY-UHFFFAOYSA-N -SMILES: O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0397546 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004753; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 13 -41.0036 100 -63.0244 660 -65.0036 1000 -83.0139 470 -93.0344 430 -107.0135 660 -108.0214 110 -109.0288 120 -121.029 690 -149.02361 80 -151.00301 490 -159.04449 50 -161.0219 50 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0675 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004757; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -301.0343 1000 -477.06619 1000 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0675 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004758; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -151.0036 70 -301.03461 1000 - -NAME: quercetin 3-O-glucuronide -PRECURSORMZ: 477.0675 -PRECURSORTYPE: [M-H]- -FORMULA: C21H18O13 -Ontology: -INCHIKEY: DUBCCGAQYVUYEU-ZUGPOPFOSA-N -SMILES: O=C(O)C1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.3003442 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004759; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -65.0031 60 -107.009 80 -107.0127 140 -109.0271 100 -121.0265 190 -151.0029 1000 -162.99741 50 -163.00529 90 -178.9913 60 -178.99809 350 -211.0358 90 -229.0524 60 -245.0441 130 -255.024 130 -255.03619 70 -273.03391 70 -283.0256 90 -301.0347 730 - -NAME: Quercetin 3-O-malonylglucoside -PRECURSORMZ: 549.0886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H22O15 -Ontology: -INCHIKEY: NBQPHANHNTWDML-UJKBSQBPSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.8049517 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004766; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02509 150 -301.03461 100 -505.09689 1000 - -NAME: Quercetin 3-O-malonylglucoside -PRECURSORMZ: 549.0886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H22O15 -Ontology: -INCHIKEY: NBQPHANHNTWDML-UJKBSQBPSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.8049517 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004767; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -271.0228 70 -300.02719 950 -301.035 570 -463.08051 70 -505.0976 1000 - -NAME: Quercetin 3-O-malonylglucoside -PRECURSORMZ: 549.0886 -PRECURSORTYPE: [M-H]- -FORMULA: C24H22O15 -Ontology: -INCHIKEY: NBQPHANHNTWDML-UJKBSQBPSA-N -SMILES: O=C(O)CC(=O)OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=C(O)C4)C(O)C(O)C1O -RETENTIONTIME: -CCS: 216.8049517 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004768; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -151.0031 60 -243.0251 50 -255.02879 230 -271.0246 460 -300.0267 1000 -301.03079 140 -301.03781 70 - -NAME: quercitrin -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004772; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -300.02661 240 -301.0343 280 -447.09201 1000 - -NAME: quercitrin -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004773; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -178.9962 50 -255.0282 60 -271.02429 110 -300.02649 1000 -301.03448 850 -447.09201 360 - -NAME: quercitrin -PRECURSORMZ: 447.0933 -PRECURSORTYPE: [M-H]- -FORMULA: C21H20O11 -Ontology: -INCHIKEY: OXGUCUVFOIWWQJ-HQBVPOQASA-N -SMILES: O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=C(O)C4 -RETENTIONTIME: -CCS: 200.6827075 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004774; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -121.0291 50 -151.00281 220 -163.0018 80 -178.9978 70 -227.0349 70 -243.0295 200 -255.0293 490 -271.0246 1000 -272.02789 60 -300.02621 600 -301.0343 160 - -NAME: Quinolinic Acid -PRECURSORMZ: 166.0146 -PRECURSORTYPE: [M-H]- -FORMULA: C7H5NO4 -Ontology: -INCHIKEY: GJAWHXHKYYXBSV-UHFFFAOYSA-N -SMILES: O=C(O)C1=NC=CC=C1C(=O)O -RETENTIONTIME: -CCS: 127.7492283 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004781; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 17 -78.0319 310 -78.0366 110 -121.9865 170 -122.0177 170 -122.0251 230 -122.9813 300 -147.9783 70 -147.9843 1000 -147.9924 100 -148.01961 110 -148.03951 70 -148.97771 90 -165.8293 90 -165.8381 140 -165.98199 90 -165.9928 160 -166.0022 170 - -NAME: Quinolinic Acid -PRECURSORMZ: 166.0146 -PRECURSORTYPE: [M-H]- -FORMULA: C7H5NO4 -Ontology: Pyridinecarboxylic acids -INCHIKEY: GJAWHXHKYYXBSV-UHFFFAOYSA-N -SMILES: O=C(O)C1=NC=CC=C1C(=O)O -RETENTIONTIME: -CCS: 127.7492283 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004782; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 111 -28.9203 60 -34.6297 70 -36.6357 50 -36.9644 70 -40.5712 60 -41.9982 100 -42.0032 300 -42.0086 60 -42.0185 60 -42.995 110 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-163.46001 70 -163.677 50 -164.0824 50 -164.3978 80 -164.5177 70 -164.8309 50 -164.9583 80 -165.1777 70 -165.19299 70 -165.2442 60 -165.3309 50 -165.4742 70 -165.52859 50 -165.6508 50 -165.76199 60 -165.85989 70 -165.98061 60 -166.0553 60 - -NAME: Reserpine -PRECURSORMZ: 607.2661 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40N2O9 -Ontology: -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 236.7791636 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004784; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -607.26392 1000 - -NAME: Reserpine -PRECURSORMZ: 607.2661 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40N2O9 -Ontology: -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 236.7791636 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004785; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -181.0126 50 -592.23938 280 -607.26349 1000 - -NAME: Reserpine -PRECURSORMZ: 607.2661 -PRECURSORTYPE: [M-H]- -FORMULA: C33H40N2O9 -Ontology: -INCHIKEY: QEVHRUUCFGRFIF-MDEJGZGSSA-N -SMILES: O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 -RETENTIONTIME: -CCS: 236.7791636 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004786; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -121.9993 60 -137.0239 1000 -138.02859 70 -152.0468 260 -153.05141 50 -167.07111 480 -181.0128 830 -182.01669 50 -196.0363 50 -197.0446 290 -211.0605 910 -316.12009 70 -380.1716 330 -549.21667 50 -577.2168 800 -578.21381 50 -592.2406 630 -593.2428 60 - -NAME: Restasis -PRECURSORMZ: 1200.8326 -PRECURSORTYPE: [M-H]- -FORMULA: C62H111N11O12 -Ontology: -INCHIKEY: PMATZTZNYRCHOR-KMSBSJHKSA-N -SMILES: 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PMATZTZNYRCHOR-KMSBSJHKSA-N -SMILES: O=C1N(C)C(C(O)=NC(C(=O)N(C)C(C(O)=NC(C(O)=NC(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(O)=NC(C(=O)N(C)C1)CC)C(O)C(C)CC=CC)C(C)C)CC(C)C)CC(C)C)C)C)CC(C)C)C(C)C)CC(C)C -RETENTIONTIME: -CCS: 392.0282896 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004801; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -893.61829 80 -1088.74219 1000 - -NAME: rhein -PRECURSORMZ: 283.0248 -PRECURSORTYPE: [M-H]- -FORMULA: C15H8O6 -Ontology: -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 -RETENTIONTIME: -CCS: 162.3889454 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004805; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -183.045 50 -239.03481 1000 -283.0249 330 - -NAME: rhein -PRECURSORMZ: 283.0248 -PRECURSORTYPE: [M-H]- -FORMULA: C15H8O6 -Ontology: -INCHIKEY: FCDLCPWAQCPTKC-UHFFFAOYSA-N -SMILES: O=C(O)C1=CC(O)=C2C(=O)C=3C(O)=CC=CC3C(=O)C2=C1 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-719.59277 210 -719.69891 210 -719.86279 150 -719.99109 160 -720.41791 130 -720.4726 100 -720.57672 200 -720.65411 150 -720.79712 130 -720.92468 110 -720.9823 190 -721.1051 100 -721.21552 250 -721.2536 530 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004889; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -284.0321 1000 -299.05539 920 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004890; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -136.9875 70 -284.0321 1000 - -NAME: Scutellarein 4'-methyl ether -PRECURSORMZ: 299.0561 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O6 -Ontology: -INCHIKEY: XVMMEYCPXZYLAI-UHFFFAOYSA-N -SMILES: O=C1C=C(OC2=CC(O)=C(O)C(O)=C12)C=3C=CC(OC)=CC3 -RETENTIONTIME: -CCS: 183.9501886 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004891; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 18 -65.0037 1000 -108.0216 60 -109.9998 60 -117.0341 170 -136.9875 330 -158.0365 70 -183.04491 190 -184.05119 50 -185.0233 90 -186.0318 80 -199.03931 70 -200.0472 70 -211.03951 120 -212.0475 50 -227.0343 110 -255.02879 50 -283.02371 70 -284.0311 50 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004898; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -119.0458 50 -145.0249 280 -163.0359 480 -507.14621 1000 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004899; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -117.0295 50 -119.0461 220 -145.0253 840 -163.0356 1000 -181.04491 50 -507.1449 260 - -NAME: Scutellarioside II -PRECURSORMZ: 507.1508 -PRECURSORTYPE: [M-H]- -FORMULA: C24H28O12 -Ontology: -INCHIKEY: MVTLXFDHKDVAIC-LQQBYVAQSA-N -SMILES: O=C(OCC12OC2C(O)C3C=COC(OC4OC(CO)C(O)C(O)C4O)C31)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 218.3258887 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004900; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -97.0266 100 -117.0302 290 -118.0388 60 -119.0459 650 -145.02541 1000 -163.036 320 - -NAME: Shanzhiside methyl ester -PRECURSORMZ: 405.1402 -PRECURSORTYPE: [M-H]- -FORMULA: C17H26O11 -Ontology: -INCHIKEY: KKSYAZCUYVRKML-IRDZEPHTSA-N -SMILES: O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C3C1C(O)CC3(O)C -RETENTIONTIME: -CCS: 203.3052356 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004904; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 73 -101.0208 170 -101.029 150 -101.0424 60 -113.0251 70 -123.5317 50 -125.0746 50 -139.1498 50 -143.03529 50 -148.77589 60 -149.01871 60 -151.9129 60 -165.0657 60 -175.0363 50 -187.3613 50 -211.06841 50 -221.08231 50 -225.08031 80 -235.49409 50 -240.7672 50 -243.0842 760 -243.0947 350 -243.12 100 -243.15041 100 -243.1683 80 -243.18671 50 -243.2999 60 -243.3622 60 -247.7334 60 -268.4285 50 -270.22421 50 -272.98721 60 -281.74899 50 -285.12451 60 -287.04721 50 -293.56439 50 -294.65891 70 -295.6666 50 -312.02689 60 -316.44901 50 -320.70901 60 -325.34369 60 -326.37381 60 -335.85031 50 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O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)(C)C -RETENTIONTIME: -CCS: 202.6355513 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004979; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -175.0753 1000 -409.11179 50 - -NAME: tephrosin -PRECURSORMZ: 409.1293 -PRECURSORTYPE: [M-H]- -FORMULA: C23H22O7 -Ontology: -INCHIKEY: AQBZCCQCDWNNJQ-AUSIDOKSSA-N -SMILES: O=C1C2=CC=C3OC(C=CC3=C2OC4COC5=CC(OC)=C(OC)C=C5C14O)(C)C -RETENTIONTIME: -CCS: 202.6355513 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004980; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 72 -35.9527 50 -46.808 50 -64.5798 60 -65.0063 50 -75.0202 50 -79.054 160 -85.7607 120 -105.029 70 -107.0418 60 -107.0485 1000 -107.056 150 -107.0971 100 -107.1148 50 -108.0133 50 -115.0499 70 -121.5972 70 -126.8863 60 -129.207 60 -133.062 50 -135.0078 70 -139.4982 50 -146.16479 50 -149.0267 80 -151.1348 50 -157.0677 150 -159.0434 90 -160.0519 310 -163.0049 90 -171.0507 50 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Thymol-beta-D-glucoside -PRECURSORMZ: 311.15 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 171.2621334 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004985; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -183.0103 180 -311.16751 1000 - -NAME: Thymol-beta-D-glucoside -PRECURSORMZ: 311.15 -PRECURSORTYPE: [M-H]- -FORMULA: C16H24O6 -Ontology: -INCHIKEY: GKQGIQVSMCHAFX-IBEHDNSVSA-N -SMILES: OCC1OC(OC2=CC(=CC=C2C(C)C)C)C(O)C(O)C1O -RETENTIONTIME: -CCS: 171.2621334 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004986; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -119.0457 80 -119.0524 80 -183.0117 1000 - -NAME: tiliroside -PRECURSORMZ: 593.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004990; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03091 60 -285.03909 120 -593.12872 1000 - -NAME: tiliroside -PRECURSORMZ: 593.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004991; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -284.03201 300 -285.0394 550 -593.1283 1000 - -NAME: tiliroside -PRECURSORMZ: 593.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C30H26O13 -Ontology: -INCHIKEY: DVGGLGXQSFURLP-VWMSDXGPSA-N -SMILES: O=C(OCC1OC(OC=2C(=O)C=3C(O)=CC(O)=CC3OC2C=4C=CC(O)=CC4)C(O)C(O)C1O)C=CC5=CC=C(O)C=C5 -RETENTIONTIME: -CCS: 226.2850981 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004992; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -145.02921 100 -227.034 210 -229.05009 80 -255.0293 460 -256.035 110 -257.0434 90 -284.03171 1000 -285.03961 810 - -NAME: Trehalose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF004996; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -59.0146 120 -71.0133 90 -89.0239 410 -101.0241 110 -113.0232 100 -119.0336 240 -143.0334 70 -161.0441 90 -179.0549 270 -341.10809 1000 - -NAME: Trehalose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF004997; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -59.0139 800 -71.0134 320 -89.0241 1000 -101.0244 310 -113.0233 200 -119.034 360 -341.10669 50 - -NAME: Trehalose -PRECURSORMZ: 341.1089 -PRECURSORTYPE: [M-H]- -FORMULA: C12H22O11 -Ontology: -INCHIKEY: HDTRYLNUVZCQOY-LIZSDCNHSA-N -SMILES: OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O -RETENTIONTIME: -CCS: 174.3755353 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF004998; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -59.0141 1000 -71.0134 220 -89.023 80 - -NAME: tricetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005002; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -301.03549 1000 - -NAME: tricetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005003; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -149.02451 100 -151.00369 50 -301.0354 1000 - -NAME: tricetin -PRECURSORMZ: 301.0354 -PRECURSORTYPE: [M-H]- -FORMULA: C15H10O7 -Ontology: -INCHIKEY: ARSRJFRKVXALTF-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=C(O)C(O)=C(O)C3 -RETENTIONTIME: -CCS: 166.0251053 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005004; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -65.0041 130 -77.04 50 -83.0145 60 -105.0347 70 -107.0141 120 -121.0291 60 -149.02451 1000 -151.0042 80 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005011; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -108.0188 60 -116.0512 670 -123.8757 80 -125.8735 940 -142.06509 210 -158.9525 110 -159.0889 180 -160.09171 160 -160.84151 180 -161.8497 260 -162.9799 170 -167.03169 160 -186.0574 120 -203.0835 1000 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005012; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -116.051 930 -118.9895 120 -123.8752 60 -125.8729 1000 -126.2487 200 -140.617 110 -140.93719 60 -142.0663 170 -160.84241 310 -186.05 80 - -NAME: TRYPTOPHAN -PRECURSORMZ: 203.0825 -PRECURSORTYPE: [M-H]- -FORMULA: C11H12N2O2 -Ontology: -INCHIKEY: QIVBCDIJIAJPQS-VIFPVBQESA-N -SMILES: O=C(O)C(N)CC1=CNC=2C=CC=CC21 -RETENTIONTIME: -CCS: 146.6599072 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005013; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -107.6369 90 -116.0499 1000 -120.0814 80 -125.8746 990 -129.35539 50 -131.93719 70 -140.9333 330 -142.06261 230 -142.67149 70 -143.8782 60 -158.9153 180 -160.84441 60 -174.3082 60 -182.3952 60 -190.4243 80 -201.6395 60 - -NAME: Umbelliferone -PRECURSORMZ: 161.0243 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005020; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -133.0298 90 -161.02521 1000 - -NAME: Umbelliferone -PRECURSORMZ: 161.0243 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005021; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -105.0349 290 -117.0346 120 -133.02969 740 -161.0247 1000 - -NAME: Umbelliferone -PRECURSORMZ: 161.0243 -PRECURSORTYPE: [M-H]- -FORMULA: C9H6O3 -Ontology: -INCHIKEY: ORHBXUUXSCNDEV-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C(O)C=CC2C=C1 -RETENTIONTIME: -CCS: 129.5382746 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005022; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -104.0258 60 -105.0336 1000 -117.034 210 -133.028 450 -161.02161 60 - -NAME: Undulatoside A -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005023; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -190.0271 60 -191.034 1000 -353.08661 450 - -NAME: Undulatoside A -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005024; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -190.02609 190 -191.0345 1000 -353.08459 60 - -NAME: Undulatoside A -PRECURSORMZ: 353.0878 -PRECURSORTYPE: [M-H]- -FORMULA: C16H18O9 -Ontology: -INCHIKEY: BYYDEEAJCDGLER-YMILTQATSA-N -SMILES: O=C1C=C(OC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC(O)=C12)C -RETENTIONTIME: -CCS: 194.7202122 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005025; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 10 -81.0317 60 -105.0358 80 -107.0144 50 -123.0431 100 -147.0428 200 -149.02361 150 -151.00349 110 -161.02071 120 -190.0264 650 -191.0345 1000 - -NAME: 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid -PRECURSORMZ: 275.0927 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005035; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 6 -145.0249 70 -149.05881 80 -175.03709 190 -217.0472 100 -231.1031 1000 -275.0943 450 - -NAME: 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid -PRECURSORMZ: 275.0927 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005036; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 20 -117.0286 110 -119.0507 170 -134.0358 190 -135.0464 70 -145.03 450 -147.04221 160 -149.0605 1000 -154.8938 60 -157.06709 60 -161.0188 140 -169.4697 70 -173.05701 260 -175.0374 100 -176.04919 70 -188.08231 230 -199.0731 120 -216.0807 80 -224.05791 60 -231.1013 740 -257.49899 50 - -NAME: 3-(5-methoxy-2,2-dimethylchromen-8-yl)-3-oxopropanoic acid -PRECURSORMZ: 275.0927 -PRECURSORTYPE: [M-H]- -FORMULA: C15H16O5 -Ontology: -INCHIKEY: XUXBOSSCMLZGTA-UHFFFAOYSA-N -SMILES: O=C(O)CC(=O)C1=CC=C(OC)C=2C=CC(OC21)(C)C -RETENTIONTIME: -CCS: 173.7498956 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005037; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -101.0302 60 -106.8738 150 -107.045 230 -111.9573 120 -115.0176 130 -117.0309 1000 -118.0363 220 -119.0479 410 -130.4621 100 -131.0459 70 -133.0242 480 -134.0338 490 -144.8685 190 -147.0415 610 -149.06129 50 -156.05119 150 -157.0641 100 -159.0052 110 -160.01711 60 -161.0202 420 -166.8629 80 -173.0589 710 -190.0524 110 -201.04539 50 -203.34 130 -209.2607 70 -213.3058 50 -215.0688 130 -240.66029 130 -241.0639 190 - -NAME: Utilin -PRECURSORMZ: 815.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: -INCHIKEY: HPSILLNWMJOWNM-BBNXOQJESA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005041; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 24 -128.0341 100 -168.7968 90 -272.45541 60 -275.2691 140 -339.37701 100 -485.31821 100 -487.79459 50 -514.67401 180 -556.20099 140 -574.64398 70 -652.53351 80 -653.25781 60 -667.09448 60 -671.2196 1000 -673.24219 610 -675.46222 50 -683.07611 60 -691.87109 110 -765.93298 60 -768.50269 90 -770.90302 80 -773.29797 210 -780.30609 60 -815.28027 90 - -NAME: Utilin -PRECURSORMZ: 815.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: -INCHIKEY: HPSILLNWMJOWNM-BBNXOQJESA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005042; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 43 -115.0451 780 -119.2804 60 -134.11951 590 -209.79269 130 -211.3078 230 -292.2699 90 -308.05261 90 -322.37061 350 -326.17471 70 -328.79681 60 -331.66449 70 -341.97009 210 -420.12689 90 -434.6264 280 -440.65369 70 -444.80161 80 -451.0838 190 -453.21951 100 -464.13641 270 -464.29141 120 -465.10541 130 -477.16211 270 -495.59149 60 -503.56149 130 -507.9559 80 -513.18829 80 -538.16772 230 -556.21332 110 -580.7912 280 -593.23712 150 -611.20282 410 -614.2298 200 -618.74652 220 -629.2276 530 -631.19629 150 -659.30957 90 -671.24597 1000 -673.35919 130 -694.53699 140 -715.91339 70 -736.43848 240 -755.28918 90 -797.38733 150 - -NAME: Utilin -PRECURSORMZ: 815.3171 -PRECURSORTYPE: [M-H]- -FORMULA: C41H52O17 -Ontology: -INCHIKEY: HPSILLNWMJOWNM-BBNXOQJESA-N -SMILES: O=C(OC1C2(O)C(OC(=O)C3(OC3C)C)C4(C)CC2(O)C(C)(C4CC(=O)OC)C56OC7(OC8(CC(=O)OC(C9=COC=C9)C8(C)CC5OC(=O)C(C)CC)C16O7)C)C -RETENTIONTIME: -CCS: 278.2287639 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005043; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 30 -101.0611 150 -188.342 140 -193.32629 150 -200.09061 60 -311.1749 170 -313.78101 70 -338.65411 140 -344.10361 100 -349.62509 100 -375.1503 180 -376.89139 270 -401.44699 70 -406.09589 340 -409.17361 220 -421.14771 210 -451.19211 170 -452.1738 210 -459.02661 110 -459.13339 90 -463.10419 250 -483.29089 310 -491.12149 500 -493.15601 1000 -496.1799 200 -497.12091 200 -521.17767 390 -682.34082 310 -735.44098 170 -761.02118 730 -812.27393 70 - -NAME: verproside -PRECURSORMZ: 497.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005050; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -497.12811 1000 - -NAME: verproside -PRECURSORMZ: 497.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: O-glycosyl compounds -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005051; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -109.0277 90 -153.01781 270 -221.0434 270 -335.07489 150 -497.12799 1000 - -NAME: verproside -PRECURSORMZ: 497.1301 -PRECURSORTYPE: [M-H]- -FORMULA: C22H26O13 -Ontology: -INCHIKEY: DBUOUVZMYWYRRI-YWEKDMGLSA-N -SMILES: O=C(OC1C2OC2(CO)C3C(OC=CC13)OC4OC(CO)C(O)C(O)C4O)C5=CC=C(O)C(O)=C5 -RETENTIONTIME: -CCS: 221.2610291 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005052; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 14 -59.0132 200 -71.0119 50 -85.0285 170 -97.0265 50 -107.0119 70 -108.0198 540 -109.0278 1000 -111.0052 50 -137.02319 80 -152.00929 110 -153.0174 730 -175.0378 50 -193.0488 70 -221.04359 290 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.0767 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O5 -Ontology: -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 189.9489869 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005059; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -249.09039 110 -262.06229 90 -321.077 1000 - -NAME: Vulpinic Acid -PRECURSORMZ: 321.0767 -PRECURSORTYPE: [M-H]- -FORMULA: C19H14O5 -Ontology: -INCHIKEY: OMZRMXULWNMRAE-BMRADRMJSA-N -SMILES: O=C1OC(C(O)=C1C=2C=CC=CC2)=C(C(=O)OC)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 189.9489869 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005060; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 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-Ontology: -INCHIKEY: XLTFNNCXVBYBSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.0090477 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005063; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -163.0036 80 -268.03781 1000 - -NAME: wogonin -PRECURSORMZ: 283.0612 -PRECURSORTYPE: [M-H]- -FORMULA: C16H12O5 -Ontology: -INCHIKEY: XLTFNNCXVBYBSX-UHFFFAOYSA-N -SMILES: O=C1C=C(OC=2C(OC)=C(O)C=C(O)C12)C=3C=CC=CC3 -RETENTIONTIME: -CCS: 165.0090477 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005064; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 19 -65.0029 170 -66.0119 200 -82.0062 430 -95.013 130 -110.0006 1000 -115.0558 50 -119.0131 120 -135.008 270 -137.9948 100 -139.0554 280 -163.0036 670 -165.9903 230 -167.04919 100 -171.04401 80 -195.0455 80 -211.03979 130 -239.03239 120 -267.02719 90 -268.034 70 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 321.6107132 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005074; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -769.21771 1000 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: O=C1C(OC2OC(COC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C(O)C2O)=C(OC5=CC(OC)=CC(O)=C15)C=6C=CC(O)=C(O)C6 -RETENTIONTIME: -CCS: 321.6107132 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005075; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 3 -314.04239 100 -315.0499 110 -769.21771 1000 - -NAME: Xanthorhamnin -PRECURSORMZ: 769.2197 -PRECURSORTYPE: [M-H]- -FORMULA: C34H42O20 -Ontology: -INCHIKEY: NMGVHLDIHNFGQB-OTCPXFHUSA-N -SMILES: 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Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005081; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -150.92039 110 -158.84171 110 -160.83791 1000 -161.7157 80 -180.0423 190 - -NAME: Xanthoxylin -PRECURSORMZ: 195.0666 -PRECURSORTYPE: [M-H]- -FORMULA: C10H12O4 -Ontology: -INCHIKEY: FBUBVLUPUDBFME-UHFFFAOYSA-N -SMILES: O=C(C=1C(O)=CC(OC)=CC1OC)C -RETENTIONTIME: -CCS: 142.6540745 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005082; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -106.2802 150 -107.7644 140 -114.2109 290 -137.02991 1000 -141.3474 230 -154.1593 170 -159.536 150 -160.83971 750 -187.21831 620 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005089; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 7 -125.874 300 -127.8711 50 -160.0407 1000 -161.84821 70 -162.98441 100 -189.06599 80 -204.03 240 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005090; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 9 -116.0517 320 -117.0491 60 -118.9944 90 -125.8741 370 -127.8708 60 -132.0463 80 -145.043 60 -160.04179 1000 -160.84331 120 - -NAME: Xanthurenic Acid -PRECURSORMZ: 204.0303 -PRECURSORTYPE: [M-H]- -FORMULA: C10H7NO4 -Ontology: -INCHIKEY: FBZONXHGGPHHIY-UHFFFAOYSA-N -SMILES: O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1 -RETENTIONTIME: -CCS: 140.5616599 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005091; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 11 -102.0342 50 -114.0367 60 -116.0519 1000 -117.05 150 -118.0294 110 -125.8731 460 -126.8798 90 -131.03729 800 -142.033 120 -159.0334 200 -160.0377 130 - -NAME: Xanthyletin -PRECURSORMZ: 227.0714 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005092; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -211.0379 200 -227.0705 1000 - -NAME: Xanthyletin -PRECURSORMZ: 227.0714 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005093; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 4 -114.9914 50 -211.03931 1000 -211.12131 50 -227.0705 330 - -NAME: Xanthyletin -PRECURSORMZ: 227.0714 -PRECURSORTYPE: [M-H]- -FORMULA: C14H12O3 -Ontology: -INCHIKEY: QOTBQNVNUBKJMS-UHFFFAOYSA-N -SMILES: O=C1OC=2C=C3OC(C=CC3=CC2C=C1)(C)C -RETENTIONTIME: -CCS: 154.0967536 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005094; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 54 -37.6171 80 -44.9956 110 -45.0305 50 -50.5115 60 -65.004 80 -66.5597 70 -70.8939 80 -70.9958 100 -76.9837 80 -78.2361 50 -78.9567 70 -78.9766 50 -84.9774 50 -86.1988 50 -87.6341 50 -115.0534 110 -118.9352 110 -127.0485 100 -129.0625 60 -131.0481 60 -134.9993 50 -135.0956 90 -137 80 -139.86909 70 -144.5174 60 -147.13969 50 -151.19701 50 -155.0472 230 -155.0565 70 -155.17329 50 -155.8002 50 -157.0927 50 -164.9765 70 -166.2157 50 -167.04761 230 -167.0564 270 -167.0735 70 -167.1329 60 -178.7747 50 -181.2231 50 -183.0378 290 -183.0685 60 -184.7431 70 -184.78081 50 -188.86571 70 -191.1763 60 -192.3671 70 -203.0455 60 -208.89861 70 -211.0378 1000 -211.1049 60 -211.12691 80 -211.2081 60 -218.1676 50 - -NAME: zearalenol -PRECURSORMZ: 319.155 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: -INCHIKEY: FPQFYIAXQDXNOR-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 183.5438226 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005104; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 1 -319.15781 1000 - -NAME: zearalenol -PRECURSORMZ: 319.155 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: -INCHIKEY: FPQFYIAXQDXNOR-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 183.5438226 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005105; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 2 -275.1673 270 -319.15509 1000 - -NAME: zearalenol -PRECURSORMZ: 319.155 -PRECURSORTYPE: [M-H]- -FORMULA: C18H24O5 -Ontology: -INCHIKEY: FPQFYIAXQDXNOR-XVNBXDOJSA-N -SMILES: O=C1OC(C)CCCC(O)CCCC=CC=2C=C(O)C=C(O)C12 -RETENTIONTIME: -CCS: 183.5438226 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005106; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 36 -102.043 60 -107.0488 60 -107.183 100 -108.0195 80 -117.0348 60 -119.0534 70 -120.0512 60 -122.9327 60 -129.0907 190 -130.0441 910 -130.9696 70 -131.0507 270 -132.02271 450 -133.0638 190 -135.0825 60 -143.0493 120 -144.0591 580 -144.9576 80 -145.06509 190 -146.0331 140 -147.0408 130 -157.0649 60 -158.06599 70 -159.0466 190 -159.0786 120 -160.0168 1000 -174.0345 320 -175.0343 130 -177.5699 60 -187.0378 160 -188.03999 50 -189.0528 60 -227.08141 50 -257.1528 100 -271.12479 60 -273.14911 80 - -NAME: Zeatin -PRECURSORMZ: 218.1047 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 10 V -Comment: DB#=VF-NPL-QTOF005110; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 5 -133.0376 150 -134.04539 510 -188.09219 200 -200.0923 280 -218.10291 1000 - -NAME: Zeatin -PRECURSORMZ: 218.1047 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 20 V -Comment: DB#=VF-NPL-QTOF005111; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 8 -92.024 50 -107.0352 90 -132.0303 70 -133.0378 740 -134.0457 1000 -188.0923 130 -200.09219 270 -218.10339 70 - -NAME: Zeatin -PRECURSORMZ: 218.1047 -PRECURSORTYPE: [M-H]- -FORMULA: C10H13N5O -Ontology: -INCHIKEY: UZKQTCBAMSWPJD-FARCUNLSSA-N -SMILES: OCC(=CCNC=1N=CNC2=NC=NC21)C -RETENTIONTIME: -CCS: 151.2691013 -IONMODE: Negative -COLLISIONENERGY: 40 V -Comment: DB#=VF-NPL-QTOF005112; origin=Vaniya/Fiehn Natural Products Library -Num Peaks: 16 -65.0137 90 -66.0094 210 -79.0167 90 -90.0085 70 -92.0244 290 -106.0272 280 -107.035 390 -117.0193 450 -118.0274 70 -119.0347 60 -132.03011 1000 -133.0381 610 -134.04581 340 -144.0303 90 -158.0461 90 -186.077 60 - +325.18399 1000 \ No newline at end of file diff --git a/tests/data/msp/has_retention_indices_f.msp b/tests/data/msp/has_retention_indices_f.msp deleted file mode 100644 index cc9413a..0000000 --- a/tests/data/msp/has_retention_indices_f.msp +++ /dev/null @@ -1,132 +0,0 @@ -NAME: Perylene_2H12 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2876 -PRECURSORMZ: 264.16858 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N -INCHI: -SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -116.05576 29277 -118.06992 49651 -128.0558 37001 -130.06996 78584 -130.57159 17533 -132.08408 65686 -132.5858 12593 -207.0322 39569 -222.08282 13141 -223.06346 20762 -225.04277 18058 -227.02202 26370 -232.11204 30354 -236.1405 22796 -252.09322 8564 -256.11212 41765 -257.11557 8688 -258.12622 21742 -259.13446 11564 -260.14041 248997 -261.14358 51721 -262.15466 33597 -263.16254 63732 -264.16858 829577 -265.01968 18286 -265.17191 176460 -266.17523 18876 -283.03036 10261 -287.00632 11352 -295.10288 26727 -299.06152 33379 -359.0282 67046 -400.98447 17406 - -NAME: Perylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: -PRECURSORMZ: 252.09323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -112.03071 49892 -113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03076 100146 -124.53242 24923 -125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54019 49039 -126.04636 131679 -126.54804 36313 -222.04645 28905 -224.06192 55632 -226.04175 37413 -246.04646 23286 -248.06204 140007 -249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07765 641789 -251.07967 137600 -252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" -253.09656 402252 -254.09985 39987 - -NAME: Phenanthrene_2H10 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1827.1 -PRECURSORMZ: 188.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N -INCHI: -SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -76.02767 185421 -78.0418 256858 -80.05586 881271 -90.04181 200162 -92.06206 537968 -94.06999 628791 -156.08402 836513 -158.09808 477819 -160.11218 2421148 -161.11554 310248 -176.10866 308983 -184.11224 2784543 -185.11562 445833 -186.12637 1283282 -188.14029 15115275 -189.1436 2312386 -190.14688 151400 - diff --git a/tests/data/msp/has_retention_indices_t.msp b/tests/data/msp/has_retention_indices_t.msp deleted file mode 100644 index 5a66db3..0000000 --- a/tests/data/msp/has_retention_indices_t.msp +++ /dev/null @@ -1,132 +0,0 @@ -NAME: Perylene_2H12 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2876 -PRECURSORMZ: 264.16858 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-AQZSQYOVSA-N -INCHI: -SMILES: [2H]C1=C(C2=C3C(=C1[2H])C4=C(C(=C(C5=C4C(=C(C(=C5[2H])[2H])[2H])C3=C(C(=C2[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 33 -116.05576 29277 -118.06992 49651 -128.0558 37001 -130.06996 78584 -130.57159 17533 -132.08408 65686 -132.5858 12593 -207.0322 39569 -222.08282 13141 -223.06346 20762 -225.04277 18058 -227.02202 26370 -232.11204 30354 -236.1405 22796 -252.09322 8564 -256.11212 41765 -257.11557 8688 -258.12622 21742 -259.13446 11564 -260.14041 248997 -261.14358 51721 -262.15466 33597 -263.16254 63732 -264.16858 829577 -265.01968 18286 -265.17191 176460 -266.17523 18876 -283.03036 10261 -287.00632 11352 -295.10288 26727 -299.06152 33379 -359.0282 67046 -400.98447 17406 - -NAME: Perylene -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 2886.9 -PRECURSORMZ: 252.09323 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C20H12 -INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N -INCHI: -SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 19 -112.03071 49892 -113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" -124.03076 100146 -124.53242 24923 -125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" -125.54019 49039 -126.04636 131679 -126.54804 36313 -222.04645 28905 -224.06192 55632 -226.04175 37413 -246.04646 23286 -248.06204 140007 -249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" -250.07765 641789 -251.07967 137600 -252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" -253.09656 402252 -254.09985 39987 - -NAME: Phenanthrene_2H10 -SCANNUMBER: -1 -RETENTIONTIME: -1 -RETENTIONINDEX: 1827.1 -PRECURSORMZ: 188.14029 -PRECURSORTYPE: [M]+ -IONMODE: Positive -SPECTRUMTYPE: Centroid -FORMULA: C14H10 -INCHIKEY: YNPNZTXNASCQKK-LHNTUAQVSA-N -INCHI: -SMILES: [2H]C1=C(C(=C2C(=C1[2H])C(=C(C3=C(C(=C(C(=C32)[2H])[2H])[2H])[2H])[2H])[2H])[2H])[2H] -AUTHORS: Price et al., RECETOX, Masaryk University (CZ) -COLLISIONENERGY: 70eV -INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS -INSTRUMENTTYPE: GC-EI-Orbitrap -IONIZATION: EI+ -LICENSE: CC BY-NC -COMMENT: -Num Peaks: 17 -76.02767 185421 -78.0418 256858 -80.05586 881271 -90.04181 200162 -92.06206 537968 -94.06999 628791 -156.08402 836513 -158.09808 477819 -160.11218 2421148 -161.11554 310248 -176.10866 308983 -184.11224 2784543 -185.11562 445833 -186.12637 1283282 -188.14029 15115275 -189.1436 2312386 -190.14688 151400 - diff --git a/tests/data/msp/has_retention_times_f.msp b/tests/data/msp/has_retention_times_f.msp deleted file mode 100644 index fe5da95..0000000 --- a/tests/data/msp/has_retention_times_f.msp +++ /dev/null @@ -1,50 +0,0 @@ -NAME: FT-thioether; C10H18F3NO4S2 -PRECURSORMZ: 336.055659177 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H18F3NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)F -INCHIKEY: DLTHJDKHDLWLAE-UHFFFAOYSA-N -RETENTIONTIME: -1.0 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -336.056 1000 - -NAME: FT-thioether; C11H18F5NO4S2 -PRECURSORMZ: 386.052465617 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H18F5NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)F -INCHIKEY: NFSFEPNLUWBEDN-UHFFFAOYSA-N -RETENTIONTIME: 80.2 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -386.052 1000 - -NAME: FT-thioether; C12H18F7NO4S2 -PRECURSORMZ: 436.049272057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H18F7NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUKWMSPJOXGNKX-UHFFFAOYSA-N -RETENTIONTIME: 127.8 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -436.049 1000 diff --git a/tests/data/msp/has_retention_times_t.msp b/tests/data/msp/has_retention_times_t.msp deleted file mode 100644 index 25180b0..0000000 --- a/tests/data/msp/has_retention_times_t.msp +++ /dev/null @@ -1,50 +0,0 @@ -NAME: FT-thioether; C10H18F3NO4S2 -PRECURSORMZ: 336.055659177 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C10H18F3NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)F -INCHIKEY: DLTHJDKHDLWLAE-UHFFFAOYSA-N -RETENTIONTIME: 556.9 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -336.056 1000 - -NAME: FT-thioether; C11H18F5NO4S2 -PRECURSORMZ: 386.052465617 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C11H18F5NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)F -INCHIKEY: NFSFEPNLUWBEDN-UHFFFAOYSA-N -RETENTIONTIME: 80.2 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -386.052 1000 - -NAME: FT-thioether; C12H18F7NO4S2 -PRECURSORMZ: 436.049272057 -PRECURSORTYPE: [M-H]- -IONMODE: Negative -FORMULA: C12H18F7NO4S2 -SMILES: O=C(NC(C)(C)CS(=O)(=O)O)CCSCCC(F)(F)C(F)(F)C(F)(F)F -INCHIKEY: TUKWMSPJOXGNKX-UHFFFAOYSA-N -RETENTIONTIME: 127.8 -CCS: -ONTOLOGY: PFSA -COMMENT: FT-thioether -Num Peaks: 4 -135.012 1000 -152.039 1000 -206.049 1000 -436.049 1000 diff --git a/tests/data/parquet/10_qc_16x_dil_milliq.parquet b/tests/data/parquet/10_qc_16x_dil_milliq.parquet new file mode 100644 index 0000000..b0a1a6a Binary files /dev/null and b/tests/data/parquet/10_qc_16x_dil_milliq.parquet differ diff --git a/tests/test_compute.py b/tests/test_compute.py index 3fd598b..865f1f1 100644 --- a/tests/test_compute.py +++ b/tests/test_compute.py @@ -1,7 +1,8 @@ import os import numpy import pytest -from RIAssigner.compute import CubicSpline, Kovats +from RIAssigner.compute import ComputationMethod, CubicSpline, Kovats +from RIAssigner.data import Data, SimpleData from tests.fixtures import indexed_data, non_indexed_data, reference_alkanes from tests.fixtures.data import load_test_file @@ -29,23 +30,19 @@ def test_construct(method): @pytest.mark.parametrize('method', [Kovats(), CubicSpline()]) -def test_exception_reference_none(method, non_indexed_data): - with pytest.raises(ValueError) as exception: - method.compute(non_indexed_data, None) - - message = exception.value.args[0] - assert exception.typename == "ValueError" - assert message == "Reference data is not defined." - - -@pytest.mark.parametrize('method', [Kovats(), CubicSpline()]) -def test_exception_query_none(method, indexed_data): +@pytest.mark.parametrize("query, reference, message", [ + [SimpleData([10], "seconds", [100]), None, "Reference data is not defined."], + [None, SimpleData([10], "seconds", [100]), "Query data is not defined."], + [SimpleData([], "seconds", [100]), SimpleData([10], "seconds", [100]), "Query data has no retention times."], + [SimpleData([10], "seconds", [100]), SimpleData([10], "seconds", []), "Reference data has no retention indices."], + [SimpleData([10], "seconds", [100]), SimpleData([], "seconds", [10]), "Reference data has no retention times."], +]) +def test_compute_exceptions(method: ComputationMethod, query: Data, reference: Data, message: str): with pytest.raises(ValueError) as exception: - method.compute(None, indexed_data) + method.compute(query, reference) - message = exception.value.args[0] assert exception.typename == "ValueError" - assert message == "Query data is not defined." + assert exception.value.args[0] == message @pytest.mark.parametrize('method', [Kovats(), CubicSpline()]) diff --git a/tests/test_compute_CubicSpline.py b/tests/test_compute_CubicSpline.py index 6a45738..9da874c 100644 --- a/tests/test_compute_CubicSpline.py +++ b/tests/test_compute_CubicSpline.py @@ -6,8 +6,8 @@ @pytest.mark.parametrize('reference_points, query_points, expected', [ - [[(0, 0), (2.71, 800)], [1.34, 0.001], [395.5719, 0.2952]], - [[(0, 0), (2.71, 800), (4.5, 1200)], [1.5, 2.9, 4.7], [471.7392, 847.3044, 1238.3477]], + [[(1e-10, 1e-10), (2.71, 800)], [1.34, 0.001], [395.5719, 0.2952]], + [[(1e-10, 1e-10), (2.71, 800), (4.5, 1200)], [1.5, 2.9, 4.7], [471.7392, 847.3044, 1238.3477]], ]) def test_simple_computations(reference_points, query_points, expected): reference_rt, reference_ri = zip(*reference_points) diff --git a/tests/test_compute_Kovats.py b/tests/test_compute_Kovats.py index b592cb4..a0d734e 100644 --- a/tests/test_compute_Kovats.py +++ b/tests/test_compute_Kovats.py @@ -16,15 +16,6 @@ def test_compute_ri_basic_case(non_indexed_data, indexed_data): numpy.testing.assert_array_almost_equal(actual, expected) -def test_invalid_rt_has_none_ri(invalid_rt_data, indexed_data): - method = Kovats() - - expected = [None, None, None, 741.5254237288136] - actual = method.compute(invalid_rt_data, indexed_data) - - numpy.testing.assert_array_equal(actual, expected) - - def test_missing_alkane(): ref = DataStub([5.0, 7.0], [1000, 1200]) query = DataStub([6.0], [None]) diff --git a/tests/test_data.py b/tests/test_data.py index 2c70240..ec16031 100644 --- a/tests/test_data.py +++ b/tests/test_data.py @@ -25,7 +25,7 @@ def _add_possible_key(keys, new_keys): @pytest.mark.parametrize("filename, filetype, builder, expectation", [ ["Alkanes_20210325.msp", "msp", MatchMSDataBuilder, does_not_raise()], - ["Alkanes_20210325.msp", "csv", MatchMSDataBuilder, pytest.raises(NotImplementedError)], + ["Alkanes_20210325.msp", "csv", MatchMSDataBuilder, pytest.raises(TypeError)], ["Alkanes_20210325.dat", "msp", MatchMSDataBuilder, does_not_raise()], ["Alkanes_20210325.csv", "msp", MatchMSDataBuilder, pytest.raises(Exception)], ["Alkanes_20210325.csv", "csv", PandasDataBuilder, does_not_raise()], diff --git a/tests/test_data_MatchMSData.py b/tests/test_data_MatchMSData.py index 8e632ca..f0b8dfb 100644 --- a/tests/test_data_MatchMSData.py +++ b/tests/test_data_MatchMSData.py @@ -10,13 +10,22 @@ here = os.path.abspath(os.path.dirname(__file__)) testdata_dir = os.path.join(here, 'data', 'msp') +def rt_or_0(spectrum): + rt = spectrum.get('retention_time', 0) + if isinstance(rt, str): + try: + rt = float(rt) + except ValueError: + rt = 0 + if rt is None: + rt = 0 + return rt @pytest.fixture(params=[ - # "recetox_gc-ei_ms_20201028.msp", + "recetox_gc-ei_ms_20201028.msp", "Alkanes_20210325.msp", - # Currently excluded due to having None RT values - # "MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp", - # "MSMS-Neg-PFAS_20200806.msp", + "MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp", + "MSMS-Neg-PFAS_20200806.msp", "PFAS_added_rt.msp"]) def filename_msp(request): return os.path.join(testdata_dir, request.param) @@ -27,17 +36,9 @@ def retention_times(filename_msp): library = list(load_from_msp(filename_msp)) retention_times = [] for spectrum in library: - rt = spectrum.get('retention_time', None) - if rt == '': - rt = -0.1 - elif isinstance(rt, str): - try: - rt = float(rt) - except ValueError: - rt = -0.1 + rt = rt_or_0(spectrum) retention_times.append(rt) retention_times.sort() - retention_times = [None if i == -0.1 else i for i in retention_times] return retention_times @@ -62,14 +63,14 @@ def test_equal(filename_msp): def test_basic_write(filename_msp, tmp_path): - # TODO: Reafactor with load_test_file data = MatchMSDataBuilder().with_filename(filename_msp).build() outpath = os.path.join(tmp_path, "riassigner.msp") data.write(outpath) spectra = list(load_from_msp(filename_msp)) - spectra.sort(key=lambda spectrum: float(spectrum.get('retention_time'))) + + spectra.sort(key=rt_or_0) expected_outpath = os.path.join(tmp_path, "matchms.msp") save_as_msp(spectra, expected_outpath) @@ -78,3 +79,29 @@ def test_basic_write(filename_msp, tmp_path): actual = list(load_from_msp(outpath)) assert expected == actual + + +@pytest.mark.parametrize("filename, expected", [ + ["recetox_gc-ei_ms_20201028.msp", False], + ["Alkanes_20210325.msp", True], + ["MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp", False], + ["MSMS-Neg-PFAS_20200806.msp", False], + ["PFAS_added_rt.msp", True], +]) +def test_has_retention_times(filename, expected): + filepath = os.path.join(testdata_dir, filename) + data = MatchMSDataBuilder().with_filename(filepath).build() + assert data.has_retention_times() == expected + + +@pytest.mark.parametrize("filename, expected", [ + ["recetox_gc-ei_ms_20201028.msp", True], + ["Alkanes_20210325.msp", True], + ["MSMS-Neg-Vaniya-Fiehn_Natural_Products_Library_20200109.msp", False], + ["MSMS-Neg-PFAS_20200806.msp", False], + ["PFAS_added_rt.msp", False], +]) +def test_has_retention_indices(filename, expected): + filepath = os.path.join(testdata_dir, filename) + data = MatchMSDataBuilder().with_filename(filepath).build() + assert data.has_retention_indices() == expected \ No newline at end of file diff --git a/tests/test_data_PandasData.py b/tests/test_data_PandasData.py index ac72f35..3f3c4cd 100644 --- a/tests/test_data_PandasData.py +++ b/tests/test_data_PandasData.py @@ -10,7 +10,12 @@ testdata_dir = os.path.join(here, 'data', 'csv') -@pytest.fixture(params=["Alkanes_20210325.csv", "aplcms_aligned_peaks.csv", "xcms_variable_metadata.csv"]) +@pytest.fixture(params=[ + "Alkanes_20210325.csv", + "aplcms_aligned_peaks.csv", + "xcms_variable_metadata.csv", + "has_retention_times_t.csv", + "has_retention_times_f.csv"]) def filename_csv(request): return os.path.join(testdata_dir, request.param) @@ -19,6 +24,13 @@ def test_open_csv(filename_csv): data = PandasDataBuilder().with_filename(filename_csv).build() assert data.filename == filename_csv +def test_open_parquet(): + filename = os.path.join(here, "data", "parquet", "10_qc_16x_dil_milliq.parquet") + data = PandasDataBuilder().with_filename(filename).with_filetype('parquet').build() + assert data.filename == filename + assert len(data.retention_times) == 8482 + assert numpy.isclose(numpy.mean(data.retention_times).magnitude, 342.9571167006089, rtol=1e-09, atol=1e-09) + # tmp_path from https://docs.pytest.org/en/6.2.x/tmpdir.html#the-tmp-path-fixture @pytest.mark.parametrize("filename", ["test_file.csv, test_file.tsv"]) @@ -69,3 +81,29 @@ def test_equal(filename): expected = PandasDataBuilder().with_filename(filename).build() assert expected == actual + + +@pytest.mark.parametrize("filename, expected", [ + ["Alkanes_20210325.csv", True], + ["aplcms_aligned_peaks.csv", True], + ["xcms_variable_metadata.csv", True], + ["has_retention_times_t.csv", True], + ["has_retention_times_f.csv", False] +]) +def test_has_retention_times(filename, expected): + filepath = os.path.join(testdata_dir, filename) + data = PandasDataBuilder().with_filename(filepath).build() + assert data.has_retention_times() == expected + + +@pytest.mark.parametrize("filename, expected", [ + ["Alkanes_20210325.csv", True], + ["aplcms_aligned_peaks.csv", False], + ["xcms_variable_metadata.csv", False], + ["has_retention_indices_t.csv", True], + ["has_retention_indices_f.csv", False], +]) +def test_has_retention_indices(filename, expected): + filepath = os.path.join(testdata_dir, filename) + data = PandasDataBuilder().with_filename(filepath).build() + assert data.has_retention_indices() == expected \ No newline at end of file diff --git a/tests/test_data_SimpleData.py b/tests/test_data_SimpleData.py index 94b2811..4028c32 100644 --- a/tests/test_data_SimpleData.py +++ b/tests/test_data_SimpleData.py @@ -15,9 +15,28 @@ def test_get_retention_times(retention_times, rt_unit, expected): np.testing.assert_array_equal(actual, expected) + def test_get_retention_indices(): expected = [134.5, 245.56, 789] builder = SimpleDataBuilder().with_rt([100, 200 ,300]).with_ri(expected) sut = builder.build() actual = sut.retention_indices - assert actual == expected + assert actual == expected + + +@pytest.mark.parametrize("retention_times, expected", [ + ([1.0, 2.0, 3.0], True), + ([1.0, 2.0, -1], False) +]) +def test_simple_retention_times(retention_times, expected): + data = SimpleDataBuilder().with_rt(retention_times).build() + assert data.has_retention_times() == expected + + +@pytest.mark.parametrize("retention_index, expected", [ + ((1.0, 2.0, 3.0), True), + ((1.0, 2.0, None), False) +]) +def test_simple_retention_indices(retention_index, expected): + data = SimpleDataBuilder().with_ri(retention_index).build() + assert data.has_retention_indices() == expected \ No newline at end of file diff --git a/tests/test_data_extract_ri.py b/tests/test_data_extract_ri.py index 0a73f0d..7e5b003 100644 --- a/tests/test_data_extract_ri.py +++ b/tests/test_data_extract_ri.py @@ -16,7 +16,7 @@ def reference_data_csv(request): @pytest.mark.parametrize("reference_data_csv, comment_string", [("SemiStdNP", "SemiStdNP"), ("StdNP", "StdNP"), ("StdPolar", "StdPolar")], indirect=["reference_data_csv"]) def test_extract_ri_from_csv_comment(reference_data_csv, comment_string): query = PandasData(os.path.join(testdata_dir, 'nist_to_ri_2mols.csv'), "csv", rt_unit="seconds") - query.extract_ri_from_comment(comment_string) + query.init_ri_from_comment(comment_string) assert query.retention_indices.tolist() == reference_data_csv @pytest.fixture @@ -31,5 +31,5 @@ def reference_data_msp(request): @pytest.mark.parametrize("reference_data_msp, comment_string", [("SemiStdNP", "SemiStdNP"), ("StdNP", "StdNP"), ("StdPolar", "StdPolar")], indirect=["reference_data_msp"]) def test_extract_ri_from_msp_comment(reference_data_msp, comment_string): query = MatchMSData(os.path.join(testdata_dir, 'NIST_EI_MS_2mols.msp'), "msp", rt_unit="min") - query.extract_ri_from_comment(comment_string) + query.init_ri_from_comment(comment_string) assert query.retention_indices == reference_data_msp \ No newline at end of file diff --git a/tests/test_data_has_retention_indices.py b/tests/test_data_has_retention_indices.py deleted file mode 100644 index 1c31d39..0000000 --- a/tests/test_data_has_retention_indices.py +++ /dev/null @@ -1,37 +0,0 @@ -import pytest -import os - -from .builders import SimpleDataBuilder -from .builders import PandasDataBuilder -from .builders import MatchMSDataBuilder - -here = os.path.abspath(os.path.dirname(__file__)) -testdata_dir_csv = os.path.join(here, 'data', 'csv') -testdata_dir_msp = os.path.join(here, 'data', 'msp') - - -@pytest.mark.parametrize("retention_index, expected", [ - ((1.0, 2.0, 3.0), True), - ((1.0, 2.0, None), False) -]) -def test_simple_retention_indices(retention_index, expected): - data = SimpleDataBuilder().with_ri(retention_index).build() - assert data.has_retention_indices() == expected - - -@pytest.mark.parametrize("filename_csv, expected", [ - (os.path.join(testdata_dir_csv, "has_retention_indices_t.csv"), True), - (os.path.join(testdata_dir_csv, "has_retention_indices_f.csv"), False) -]) -def test_pandas_retention_indices(filename_csv, expected): - data = PandasDataBuilder().with_filename(filename_csv).build() - assert data.has_retention_indices() == expected - - -@pytest.mark.parametrize("filename_msp, expected", [ - (os.path.join(testdata_dir_msp, "has_retention_indices_t.msp"), True), - (os.path.join(testdata_dir_msp, "has_retention_indices_f.msp"), False) -]) -def test_matchms_retention_indices(filename_msp, expected): - data = MatchMSDataBuilder().with_filename(filename_msp).build() - assert data.has_retention_indices() == expected diff --git a/tests/test_data_has_retention_times.py b/tests/test_data_has_retention_times.py deleted file mode 100644 index 779f62a..0000000 --- a/tests/test_data_has_retention_times.py +++ /dev/null @@ -1,41 +0,0 @@ -import pytest -import os - -from .builders import SimpleDataBuilder -from .builders import PandasDataBuilder -from .builders import MatchMSDataBuilder - -here = os.path.abspath(os.path.dirname(__file__)) -testdata_dir_csv = os.path.join(here, 'data', 'csv') -testdata_dir_msp = os.path.join(here, 'data', 'msp') - - -@pytest.mark.parametrize("retention_times, expected", [ - ([1.0, 2.0, 3.0], True), - ([1.0, 2.0, -1], False) -]) -def test_simple_retention_times(retention_times, expected): - data = SimpleDataBuilder().with_rt(retention_times).build() - assert data.has_retention_times() == expected - - -@pytest.mark.parametrize("filename_csv, expected", [ - (os.path.join(testdata_dir_csv, "has_retention_times_t.csv"), True), - (os.path.join(testdata_dir_csv, "has_retention_times_f.csv"), False) -]) -def test_pandas_retention_times(filename_csv, expected): - data = PandasDataBuilder().with_filename(filename_csv).build() - assert data.has_retention_times() == expected - - -@pytest.mark.parametrize("filename_msp, expected", [ - (os.path.join(testdata_dir_msp, "has_retention_times_t.msp"), True), - (os.path.join(testdata_dir_msp, "has_retention_times_f.msp"), pytest.raises(TypeError)) -]) -def test_matchms_retention_times(filename_msp, expected): - if isinstance(expected, type) and issubclass(expected, BaseException): - with expected: - MatchMSDataBuilder().with_filename(filename_msp).build() - else: - data = MatchMSDataBuilder().with_filename(filename_msp).build() - assert data is not None